Version2.1 2021-01-08T20:27:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)CCC[C@@]23C(=O)N(C(=O)N3)CC(=O)NN4C(=O)C5(CCCCC5)NC4=O C11256094 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)CCC[C@@]23C(=O)N(C(=O)N3)CC(=O)NN4C(=O)C5(CCCCC5)NC4=O C01[X(C22H25N5O5)] 165 C1 530 O=C(NN1C(=O)NC2(C1=O)CCCCC2)CN1C(=O)N[C@@]2(C1=O)CCCc1c2cccc1 O=C(NN1C(=O)NC2(C1=O)CCCCC2)CN1C(=O)N[C@@]2(C1=O)CCCc1c2cccc1 O=C(CN1C(=O)N[C@]2(CCCc3ccccc23)C1=O)NN4C(=O)NC5(CCCCC5)C4=O InChIKey=CSVOUAQENDEXAQ-QFIPXVFZSA-N InChI=1S/C22H25N5O5/c28-16(25-27-17(29)21(23-20(27)32)10-4-1-5-11-21)13-26-18(30)22(24-19(26)31)12-6-8-14-7-2-3-9-15(14)22/h2-3,7,9H,1,4-6,8,10-13H2,(H,23,32)(H,24,31)(H,25,28)/t22-/m0/s1 InChI=1/C22H25N5O5/c28-16(25-27-17(29)21(23-20(27)32)10-4-1-5-11-21)13-26-18(30)22(24-19(26)31)12-6-8-14-7-2-3-9-15(14)22/h2-3,7,9H,1,4-6,8,10-13H2,(H,23,32)(H,24,31)(H,25,28)/t22-/m0/s1/f/h23-25H c1ccc2c(c1)CCC[C@@]23C(=O)N(C(=O)N3)CC(=O)NN4C(=O)C5(CCCCC5)NC4=O C01[X(C22H25N5O5)] 165 C01 530 O=C(NN1C(=O)NC2(C1=O)CCCCC2)CN1C(=O)N[C@@]2(C1=O)CCCc1c2cccc1 O=C(NN1C(=O)NC2(C1=O)CCCCC2)CN1C(=O)N[C@@]2(C1=O)CCC[C]1[C]2[CH][CH][CH][CH]1 O=C(CN1C(=O)N[C@]2(CCC[C]3[CH][CH][CH][CH][C]23)C1=O)NN4C(=O)NC5(CCCCC5)C4=O InChIKey=CSVOUAQENDEXAQ-QFIPXVFZSA-N InChI=1S/C22H25N5O5/c28-16(25-27-17(29)21(23-20(27)32)10-4-1-5-11-21)13-26-18(30)22(24-19(26)31)12-6-8-14-7-2-3-9-15(14)22/h2-3,7,9H,1,4-6,8,10-13H2,(H,23,32)(H,24,31)(H,25,28)/t22-/m0/s1 InChI=1/C22H25N5O5/c28-16(25-27-17(29)21(23-20(27)32)10-4-1-5-11-21)13-26-18(30)22(24-19(26)31)12-6-8-14-7-2-3-9-15(14)22/h2-3,7,9H,1,4-6,8,10-13H2,(H,23,32)(H,24,31)(H,25,28)/t22-/m0/s1/f/h23-25H 3312.5526891795 -1494.3442321 1-A 17258.6298 116 414 530 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1433.46 1451.57 1484.41 1509.26 1530.05 1565.85 1571.45 1580.70 1604.49 1617.64 1628.64 1638.84 1665.13 1666.56 1673.80 1708.59 1728.60 1776.59 1779.45 1784.23 1805.92 1832.38 1841.30 1854.03 1864.81 1880.90 1897.85 1909.13 1926.69 1932.74 1943.59 1977.94 1996.95 2009.58 2041.23 2046.15 2049.24 2061.23 2092.60 2144.50 2161.59 2167.56 2172.80 2192.04 2196.43 2199.00 2203.98 2210.54 2240.44 2255.07 2275.66 2298.06 2317.85 2329.08 2341.79 2344.40 2350.97 2359.46 2361.83 2363.75 2364.71 2377.67 2387.43 2402.97 2453.76 2559.00 2606.63 2863.88 2879.67 2903.06 2946.64 2983.11 4578.32 4584.05 4591.88 4598.67 4612.57 4634.13 4638.55 4640.68 4664.39 4664.77 4667.20 4673.41 4677.51 4699.91 4700.28 4708.96 4723.11 4779.55 4819.99 4844.92 4866.06 4886.58 5575.39 5607.06 5616.05 0.501029 0.527147 0.528092 0.440909 -1493.843204 -1493.817085 -1493.816140 -1493.903323 2.924132D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE c1ccc2c(c1)CCC[C@@]23C(=O)N(C(=O)N3)CC(=O)NN4C(=O)C5(CCCCC5)NC4=O 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|3.239169|3.892148|5.365184|5.562436|4.023615|3.281652|3.558546|4.014835|5.554070|8.080831|8.303088|9.863597|18.631223|36.858105| |2.819570|3.367486|4.332911|4.249807|3.275673|2.796478|2.939944|3.234640|4.224703|5.421306|5.553972|7.498953|11.311839|15.988145|73.516695| |3.779703|4.475861|6.512378|7.664487|5.179167|3.969449|4.492552|5.003210|7.758331|13.095956|8.311270|9.796396|11.818591|14.099666|14.759575|53.358707| |2.758233|3.224472|4.055556|4.077198|3.238030|2.767090|2.951479|3.385015|4.027956|5.107808|7.687450|11.748371|18.113917|7.698538|11.866561|7.276852|36.858105| |2.846188|3.431786|4.176920|3.840074|3.066894|2.736141|2.694951|2.925323|3.336113|4.292045|5.775484|9.375777|10.623888|5.965545|10.013488|6.105161|12.510657|36.858105| |3.309124|4.190705|5.141673|4.352057|3.386616|3.073395|2.851021|2.986071|3.378220|4.532055|5.718998|9.097009|9.484399|5.877293|9.617176|6.400267|7.939133|16.011884|73.516695| |2.402463|2.813380|3.244554|3.015194|2.525120|2.307501|2.273477|2.454155|2.727247|3.297571|4.181254|7.185211|7.090662|4.341797|7.789886|4.678050|7.881155|13.909836|15.063699|53.358707| |2.324825|2.717643|3.006829|2.722219|2.328252|2.188714|2.080053|2.189011|2.376674|2.841058|3.432677|6.014392|5.421627|3.502960|6.308005|3.981945|5.180169|8.124978|12.639304|19.130113|53.358707| |2.212944|2.597728|2.814957|2.502328|2.153029|2.053942|1.915809|1.984755|2.163158|2.569901|2.955841|5.059255|4.650476|3.205391|5.984056|3.693336|4.135020|5.919381|10.363816|10.769104|18.814358|36.858105| |2.122406|2.493612|2.722245|2.428218|2.081161|1.976156|1.859627|1.929557|2.134323|2.524800|2.840271|4.746309|4.571825|3.288598|6.411373|3.741747|3.991023|5.372633|9.306299|9.102956|11.315407|16.094094|73.516695| |2.151482|2.492691|2.598955|2.294913|2.020575|1.972519|1.794958|1.828602|1.948744|2.285222|2.577188|4.508783|3.862461|2.668363|4.861780|3.205666|3.272152|4.384043|8.174754|7.144084|11.153561|12.484181|13.936318|36.858105| |2.342864|2.755206|2.792350|2.390426|2.105804|2.094006|1.838440|1.835675|1.953980|2.311923|2.528513|4.365395|3.727641|2.649100|4.810678|3.254979|3.002479|3.944876|7.964360|5.751150|7.680644|7.620208|11.074305|12.372562|36.858105| |2.170151|2.481084|2.438002|2.113610|1.911270|1.935727|1.682145|1.662226|1.738576|2.016144|2.172881|3.809806|3.117035|2.215439|3.978829|2.793059|2.463089|3.066212|6.062668|4.415788|5.578545|4.917108|7.554232|7.490543|12.439126|36.858105| |1.850295|2.077311|2.061712|1.828988|1.668276|1.679294|1.493824|1.487287|1.555474|1.772973|1.907554|3.350825|2.752504|1.964272|3.568778|2.470102|2.192959|2.655058|5.039132|3.934027|4.900827|4.370440|6.996508|6.411523|7.525376|12.442125|36.858105| |1.751832|1.957865|1.980004|1.784887|1.624806|1.614731|1.470018|1.483172|1.552368|1.760346|1.927491|3.413207|2.804107|1.971196|3.587640|2.447511|2.290249|2.775827|5.089401|4.300824|5.523951|4.902618|7.569701|7.504218|6.443997|7.534153|12.441607|36.858105| |1.838355|2.083648|2.155428|1.941736|1.738784|1.702684|1.570465|1.602016|1.699481|1.946438|2.162063|3.794087|3.222684|2.257459|4.160724|2.739870|2.703237|3.375538|6.063871|5.500970|7.533974|7.560177|11.120118|12.406737|7.525715|6.439543|7.524332|12.441081|36.858105| |2.217667|2.538590|2.643941|2.364876|2.099795|2.048888|1.871896|1.914738|2.008051|2.346934|2.711207|4.894869|3.962960|2.635817|4.658382|3.195083|3.399144|4.544646|8.330287|7.443903|11.832608|8.272592|9.784802|13.046878|7.637061|6.094332|5.125059|6.112618|7.661457|53.358707| |2.351133|2.705371|2.908615|2.637903|2.307622|2.205005|2.061425|2.146359|2.263968|2.674643|3.223040|5.896766|4.770250|3.038870|5.286806|3.607166|4.311784|6.100623|10.473919|10.761594|18.522777|8.231478|9.808040|8.088368|5.634973|4.429630|3.797353|4.336609|5.441689|19.191727|36.858105| |2.397840|2.711232|2.922697|2.714648|2.402165|2.283120|2.165889|2.274313|2.357230|2.758019|3.407296|6.517088|4.863305|2.991915|5.060773|3.604647|4.383234|5.748368|9.621618|9.234143|11.290114|5.530292|7.472579|5.426144|4.307623|3.657508|3.179778|3.557365|4.143414|11.283553|16.029022|73.516695| |17.713137|8.893663|5.656536|4.937307|5.619991|8.939334|4.107175|3.239143|3.085681|3.534926|3.128647|5.411865|3.746661|2.760871|4.382017|4.262693|2.421321|2.527193|5.178784|2.974535|2.927938|2.070828|3.527032|2.049941|2.254300|2.133265|1.821572|1.708968|1.768744|2.872135|2.197971|3.971647|0.500000| |8.886268|17.723318|8.946664|5.626311|4.924918|5.653827|3.538220|3.088601|3.219172|4.096211|3.737651|6.139766|4.721076|3.560713|5.694496|5.294013|3.049523|3.376502|7.484543|3.841391|3.812808|2.740525|4.671399|2.676827|3.061359|2.766358|2.272624|2.101852|2.221986|3.657156|2.796731|4.882220|0.213700|0.500000| |5.670333|8.987452|17.732390|8.885581|5.631701|4.981346|4.061531|3.890551|4.542393|7.048548|6.316549|8.990022|8.252174|6.517387|9.411434|9.729419|4.726407|5.087172|11.890886|5.153860|4.720263|3.265031|5.659985|2.933344|3.161521|2.669434|2.240711|2.154739|2.388867|3.987625|3.248712|5.663690|0.124510|0.217217|0.500000| |8.953672|5.658879|4.978359|5.653706|8.928084|17.697641|7.122244|4.614293|3.918249|4.068392|3.423331|6.048099|3.870567|2.806450|4.331531|4.525527|2.431005|2.392538|4.688342|2.805459|2.677662|1.851619|3.168758|1.793489|1.895337|1.776921|1.556942|1.499082|1.567684|2.542261|1.995589|3.688653|0.216069|0.124244|0.107979|0.500000| |4.558585|3.998611|4.393301|6.097591|8.931438|6.548435|17.492610|8.874346|6.759513|5.400656|4.023030|6.782606|4.446296|3.307051|4.973592|5.740267|2.656631|2.434281|4.565267|2.829534|2.600562|1.783475|3.108838|1.672110|1.720342|1.580185|1.412237|1.385007|1.476100|2.346848|1.879096|3.471068|0.106836|0.090931|0.101749|0.180998|0.500000| |4.756836|4.001844|4.240098|5.688293|8.921110|7.170871|17.556669|8.832267|5.544440|4.840857|4.067150|7.480327|4.331815|3.027968|4.549934|4.940228|2.666482|2.473861|4.639014|2.891579|2.678578|1.810407|3.101713|1.717974|1.757385|1.627413|1.448316|1.425882|1.510447|2.460479|1.980636|3.731953|0.112845|0.091039|0.097524|0.215465|0.304128|0.500000| |3.252710|3.098572|3.575066|4.839833|5.506961|4.111040|8.848541|17.545994|8.866470|5.478286|4.613185|8.225926|4.941787|3.444706|5.111389|5.643327|2.969329|2.566500|4.591452|3.002730|2.691328|1.803701|3.132120|1.667600|1.666858|1.520709|1.374253|1.374331|1.478975|2.370772|1.939080|3.647864|0.078317|0.073478|0.089080|0.110625|0.219746|0.208188|0.500000| |3.738724|3.639044|4.334756|6.089434|6.616490|4.698758|8.843011|17.584360|8.861782|6.864413|6.514399|13.111889|6.138249|3.925847|5.617434|6.241107|3.636399|3.125929|5.613053|3.567381|3.170058|2.075751|3.542943|1.915803|1.904093|1.723769|1.539281|1.545073|1.670422|2.773232|2.312704|4.437476|0.087805|0.084892|0.106792|0.120099|0.174190|0.217307|0.302678|0.500000| |3.608498|3.688520|4.621193|6.551826|6.117330|4.324135|7.065324|8.867365|17.522909|8.929323|5.576015|8.232507|6.335281|5.058306|7.199410|10.022365|3.473109|2.964666|5.392591|3.357328|2.965540|2.021812|3.587843|1.829146|1.851863|1.655786|1.487654|1.475393|1.608651|2.532405|2.065502|3.772606|0.084203|0.086586|0.117461|0.106931|0.204415|0.141961|0.211657|0.173811|0.500000| |3.101390|3.246432|4.095211|5.492605|4.865473|3.587985|5.522647|8.768387|17.554301|8.854030|7.287614|10.827358|7.979043|5.623768|7.737578|9.464403|4.285169|3.372961|5.838580|3.800496|3.254359|2.160485|3.806087|1.925696|1.901163|1.686407|1.522761|1.534715|1.690808|2.701712|2.255508|4.184820|0.073534|0.078126|0.109658|0.089606|0.140337|0.123286|0.214230|0.209103|0.303670|0.500000| |3.769196|4.435959|6.126529|6.779278|4.903186|3.905212|4.240722|4.444213|6.466963|8.780802|5.856550|7.702354|8.282756|9.334054|12.995906|26.072144|4.293175|3.816618|7.242129|4.137732|3.619210|2.531805|4.619264|2.222763|2.292641|1.982923|1.759315|1.726628|1.919191|2.973658|2.415250|4.243265|0.087547|0.108322|0.182737|0.091472|0.116185|0.095425|0.105653|0.109972|0.195862|0.158139|0.500000| |2.444256|2.821448|3.463261|3.487856|2.840221|2.453790|2.642225|3.026746|3.635831|4.359261|5.779053|8.886523|12.595531|7.158578|12.828745|6.623966|17.614950|8.885602|10.852931|9.852975|6.537300|4.011924|7.216300|3.112810|2.828183|2.325748|2.112946|2.222423|2.647259|4.270707|3.861134|6.775646|0.060344|0.074975|0.111222|0.060652|0.067515|0.066427|0.075678|0.088285|0.089869|0.110184|0.112698|0.500000| |2.634900|2.992678|3.662924|3.799307|3.138615|2.686351|2.937687|3.438191|3.913024|4.679651|7.303343|13.216131|12.660276|5.726237|8.791634|6.132081|17.603676|8.921671|11.130003|9.472070|6.560865|3.741007|6.235044|3.075355|2.780424|2.336053|2.095585|2.212152|2.577123|4.520452|4.290993|8.268004|0.064674|0.078085|0.112776|0.066421|0.072575|0.075009|0.084485|0.106357|0.091885|0.117608|0.102223|0.299908|0.500000| |2.195771|2.515188|2.884226|2.762788|2.355616|2.142751|2.168956|2.376157|2.625611|3.074811|3.912158|6.880127|6.545957|3.968969|7.127222|4.323501|7.440580|9.213430|10.832854|26.062843|12.963974|6.182591|9.784042|4.453631|3.570255|2.865968|2.630288|2.926969|3.688818|6.454308|6.622340|11.067891|0.055711|0.069352|0.091045|0.053735|0.055218|0.056575|0.060051|0.070853|0.065826|0.076090|0.078062|0.206526|0.202948|0.500000| |2.702239|3.261444|3.295282|2.742269|2.383892|2.376741|2.042646|2.025931|2.159072|2.607101|2.856242|4.908485|4.177592|2.954156|5.270652|3.645136|3.311681|4.473718|9.703598|6.134131|7.906645|6.996279|10.172540|8.832664|17.555177|8.775231|5.477677|4.833891|5.495274|9.681641|5.883685|8.206268|0.071662|0.102399|0.105175|0.059017|0.052729|0.054038|0.050562|0.058466|0.056562|0.057772|0.070958|0.084440|0.084390|0.102915|0.500000| |2.252985|2.655947|2.707397|2.318466|2.035170|2.017061|1.781396|1.779073|1.914329|2.259289|2.430793|4.126141|3.635778|2.655923|4.936506|3.250770|2.899325|3.729739|7.451600|5.388022|6.796477|7.140472|12.183164|8.918369|17.554719|8.841037|6.793520|5.688680|6.839885|7.644460|4.583800|6.440065|0.060174|0.082094|0.085891|0.050726|0.046713|0.047015|0.045032|0.050755|0.050883|0.051833|0.064374|0.077476|0.073395|0.093705|0.302810|0.500000| |2.219371|2.510987|2.448398|2.134582|1.946936|1.981981|1.714986|1.691819|1.749015|2.022386|2.197271|3.914372|3.101705|2.167729|3.832317|2.752340|2.451838|3.038231|5.996566|4.356767|5.495414|4.494693|6.698654|6.701876|8.811196|17.494036|8.835788|6.746330|5.622141|9.003346|4.698527|7.094222|0.060836|0.077294|0.073440|0.050705|0.044473|0.046432|0.042948|0.049112|0.045985|0.047044|0.053910|0.063511|0.065632|0.079140|0.213342|0.173312|0.500000| |2.236149|2.556242|2.460759|2.111787|1.919990|1.968762|1.679726|1.641039|1.714171|1.986456|2.100637|3.658164|2.988715|2.156485|3.869295|2.757576|2.309387|2.823075|5.667436|3.939492|4.757265|4.103229|6.624024|5.482679|8.867364|17.551453|8.808197|5.489256|4.839375|6.333126|3.685247|5.611717|0.061733|0.080634|0.074362|0.050249|0.044055|0.045142|0.041704|0.046939|0.045677|0.045862|0.054953|0.060590|0.060544|0.071263|0.211800|0.215086|0.304646|0.500000| |1.758406|1.947257|1.911089|1.706279|1.574940|1.597603|1.416688|1.403693|1.455834|1.644426|1.757250|3.105528|2.504940|1.787403|3.226518|2.273746|1.975595|2.344341|4.438280|3.428096|4.151920|3.529826|5.718537|4.816749|5.487059|8.817423|17.542866|8.817270|5.486710|5.786142|3.274445|5.059800|0.048531|0.059083|0.056924|0.041447|0.037279|0.038376|0.036164|0.040339|0.038762|0.039522|0.045119|0.052812|0.052906|0.064514|0.122942|0.139379|0.215141|0.211080|0.500000| |1.792132|2.016716|2.007938|1.780628|1.620099|1.627369|1.452423|1.445984|1.522921|1.733221|1.846853|3.209986|2.686710|1.946587|3.580287|2.444790|2.128242|2.553827|4.836737|3.762641|4.580025|4.200158|7.127993|5.640386|6.780964|8.859289|17.506898|8.856680|6.781696|5.864176|3.379997|5.055691|0.048970|0.061370|0.060901|0.041898|0.038366|0.038948|0.037194|0.041297|0.040714|0.041456|0.048727|0.057608|0.055944|0.069980|0.139174|0.200014|0.173733|0.215212|0.303347|0.500000| |1.759192|1.950978|1.966498|1.782903|1.633379|1.626623|1.481648|1.495450|1.551128|1.753028|1.933305|3.468939|2.779429|1.927141|3.463414|2.405116|2.274249|2.743575|5.011853|4.245917|5.450288|4.491718|6.720059|6.731731|5.636979|6.753767|8.832518|17.501293|8.830970|9.065466|4.591284|6.863199|0.047756|0.057869|0.058909|0.042077|0.038603|0.040150|0.038496|0.043554|0.040746|0.042585|0.046880|0.060683|0.061942|0.081019|0.126202|0.131244|0.197357|0.138781|0.214777|0.173662|0.500000| |1.595257|1.766731|1.787977|1.627862|1.490922|1.480366|1.360352|1.374984|1.438212|1.613969|1.756199|3.107595|2.554494|1.806816|3.305229|2.250472|2.078321|2.459004|4.448295|3.801114|4.697817|4.086311|6.637061|5.488488|4.839832|5.489854|8.811353|17.549613|8.862629|6.350448|3.593744|5.418443|0.043331|0.052370|0.053740|0.038386|0.035771|0.036698|0.035605|0.039671|0.038125|0.039642|0.044281|0.056674|0.055950|0.073324|0.106605|0.127451|0.138756|0.123155|0.211296|0.215090|0.304297|0.500000| |1.784825|2.028071|2.104201|1.893970|1.691235|1.653105|1.528983|1.559084|1.667767|1.907277|2.092691|3.622636|3.152228|2.253139|4.226103|2.726389|2.620842|3.226824|5.796808|5.175496|6.691321|7.088282|12.244296|8.925272|6.832616|5.681916|6.786684|8.832412|17.553377|7.656187|4.474816|6.258710|0.047679|0.060184|0.065133|0.042263|0.040176|0.040657|0.040076|0.044804|0.044171|0.046147|0.053488|0.072527|0.068379|0.096557|0.140401|0.203337|0.130939|0.127400|0.139291|0.199834|0.173418|0.214713|0.500000| |1.742357|1.957731|2.043782|1.870616|1.680347|1.633328|1.533515|1.579229|1.672695|1.898790|2.131747|3.771712|3.185379|2.204613|4.058443|2.662283|2.719507|3.335801|5.773933|5.643365|7.633362|6.904391|10.209772|8.848971|5.494395|4.834093|5.482737|8.797996|17.555581|9.734806|5.526503|7.630436|0.046415|0.057203|0.062568|0.041922|0.039988|0.041040|0.040667|0.045943|0.043816|0.046610|0.051494|0.074682|0.073102|0.109303|0.123548|0.140410|0.126021|0.106628|0.123077|0.139243|0.214376|0.212190|0.302405|0.500000| |2.200416|2.485037|2.533619|2.269976|2.047853|2.025079|1.827322|1.851653|1.914074|2.217042|2.531718|4.629446|3.606006|2.404686|4.204154|2.975998|3.009550|3.856577|7.203527|5.960088|8.302984|5.840528|7.698607|8.742080|6.737093|6.387412|5.279415|6.104054|6.399062|26.085676|9.397833|13.052997|0.058807|0.073355|0.076485|0.051628|0.046721|0.049468|0.046891|0.054844|0.049337|0.052255|0.056799|0.076804|0.082904|0.108770|0.177986|0.137414|0.219453|0.134729|0.127008|0.117834|0.204887|0.128869|0.133431|0.165065|0.500000| 1492.309337 -10123.325817 4022.167482 -198.048221 -4806.897218 3312.552928 -1494.344291 2.001364 40D5540000000003 44BE4F9B14CBB9D6 4440B9296C93B5FA 4293EE9724006000 4091E80000000002 4449631CA15A479E