Version2.1 2021-01-19T15:08:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 12-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)N1CCNC1=O)Sc2nnc(n2c3ccccc3)c4ccc(cc4)C(C)(C)C C21602986 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)N1CCNC1=O)Sc2nnc(n2c3ccccc3)c4ccc(cc4)C(C)(C)C C01[X(C24H27N5O2S1)] 171 C1 538 C[C@@H](C(=O)N1CCNC1=O)Sc1nnc(n1c1ccccc1)c1ccc(cc1)C(C)(C)C C[C@@H](C(=O)N1CCNC1=O)Sc1nnc(n1c1ccccc1)c1ccc(cc1)C(C)(C)C C[C@H](Sc1nnc(n1c2ccccc2)c3ccc(cc3)C(C)(C)C)C(=O)N4CCNC4=O InChIKey=OVTFFOXHPJXXPZ-INIZCTEOSA-N InChI=1S/C24H27N5O2S/c1-16(21(30)28-15-14-25-22(28)31)32-23-27-26-20(29(23)19-8-6-5-7-9-19)17-10-12-18(13-11-17)24(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,25,31)/t16-/m0/s1 InChI=1/C24H27N5O2S/c1-16(21(30)28-15-14-25-22(28)31)32-23-27-26-20(29(23)19-8-6-5-7-9-19)17-10-12-18(13-11-17)24(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,25,31)/t16-/m0/s1/f/h25H C[C@@H](C(=O)N1CCNC1=O)Sc2nnc(n2c3ccccc3)c4ccc(cc4)C(C)(C)C C01[X(C24H27N5O2S1)] 171 C01 538 C[C@@H](C(=O)N1CCNC1=O)Sc1nnc(n1c1ccccc1)c1ccc(cc1)C(C)(C)C C[C@@H](C(=O)N1CCNC1=O)S[C]1[N][N][C]([N@@]1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C C[C@H](S[C]1[N][N][C]([C]2[CH][CH][C]([CH][CH]2)C(C)(C)C)N1[C]3[CH][CH][CH][CH][CH]3)C(=O)N4CCNC4=O InChIKey=OVTFFOXHPJXXPZ-INIZCTEOSA-N InChI=1S/C24H27N5O2S/c1-16(21(30)28-15-14-25-22(28)31)32-23-27-26-20(29(23)19-8-6-5-7-9-19)17-10-12-18(13-11-17)24(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,25,31)/t16-/m0/s1 InChI=1/C24H27N5O2S/c1-16(21(30)28-15-14-25-22(28)31)32-23-27-26-20(29(23)19-8-6-5-7-9-19)17-10-12-18(13-11-17)24(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,25,31)/t16-/m0/s1/f/h25H 3248.3132955948 -1744.0768879 1-A 22833.4748 119 419 538 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.95306 -20.55172 -20.53940 -15.63092 -15.61935 -15.59889 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 6 1 6 8 7 6 6 7 6 8 16 6 7 7 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6388.6788 35424.7111 39610.7532 0.99999 -0.00421 -0.00008 0.00421 0.99998 -0.00546 0.00010 0.00546 0.99999 1 0.01356 0.00245 0.00219 0.28249 0.05095 0.04556 17.53 26.83 33.41 48.23 52.26 62.23 75.72 86.78 97.80 111.97 144.99 165.89 170.34 189.03 220.61 251.29 272.28 288.61 319.14 340.81 342.93 369.88 375.63 391.29 421.37 422.33 436.96 491.63 501.63 513.99 530.20 551.82 588.66 602.29 623.16 647.20 659.39 663.94 678.00 716.09 721.96 776.97 784.59 797.90 878.96 914.35 968.39 973.61 984.39 1012.79 1040.06 1093.56 1112.87 1114.63 1126.06 1138.61 1154.10 1163.62 1190.25 1207.61 1216.38 1242.15 1254.13 1314.70 1368.27 1372.49 1381.64 1401.75 1456.00 1468.17 1474.36 1510.20 1512.53 1544.08 1549.91 1571.38 1574.70 1588.88 1590.21 1595.68 1602.89 1606.44 1626.15 1640.42 1642.60 1660.07 1679.87 1694.40 1698.87 1702.48 1735.07 1747.54 1751.12 1772.38 1786.43 1812.14 1843.37 1848.08 1863.24 1910.87 1918.63 1929.59 1942.27 1966.09 1973.19 2003.08 2021.19 2038.33 2038.46 2067.91 2100.93 2112.75 2129.00 2159.15 2209.63 2214.25 2236.82 2237.31 2243.49 2257.84 2267.31 2282.11 2305.84 2329.37 2346.90 2351.41 2351.78 2357.60 2372.82 2375.73 2384.83 2400.08 2402.59 2414.04 2425.15 2429.55 2431.02 2498.52 2554.59 2575.13 2602.37 2630.18 2818.02 2890.86 4606.40 4607.09 4621.77 4626.12 4645.65 4689.16 4692.20 4693.75 4707.48 4709.54 4717.11 4722.22 4734.62 4747.81 4786.70 4805.66 4842.28 4858.64 4858.70 4865.60 4871.78 4878.61 4884.52 4891.54 4897.32 4909.46 5592.76 0.518302 0.546593 0.547537 0.455101 -1743.558586 -1743.530295 -1743.529351 -1743.621787 3.100319D-04 MUNgauss RevisionA2.0 retrievium 19-Jan-2021 DUDE C[C@@H](C(=O)N1CCNC1=O)Sc2nnc(n2c3ccccc3)c4ccc(cc4)C(C)(C)C C21602986 RHF 6-31G(d) (6D,10F) C1 449.188547 |X|Y|Z| 137.791077 55.073868 28.529807 60.046611 25 6 7 16 19 5 1 |36.858105| |12.422364|36.858105| |8.872713|17.731563|0.500000| |7.620340|12.534294|0.245024|36.858105| |5.962185|8.014536|0.165343|15.928439|73.516695| |5.762312|7.597801|0.198016|13.799096|15.262268|53.358707| |4.165567|4.947501|0.128791|7.773847|12.651870|17.747573|36.858105| |3.456556|3.957009|0.110991|5.221223|8.203844|11.114965|12.426730|36.858105| |3.927391|4.393436|0.129446|5.357255|7.722326|11.764963|8.258912|13.171758|53.358707| |5.312073|6.295692|0.192317|7.598844|9.556468|18.592507|8.086308|8.149841|19.086316|36.858105| |5.854980|6.595364|0.227791|6.369040|8.137587|11.181667|5.426596|5.474737|11.377580|15.973394|73.516695| |6.790164|10.372438|0.220634|7.122899|11.942892|6.600757|3.779763|3.087754|4.366687|4.060545|7.346157|388.023441| |5.618739|6.970418|0.195624|4.726237|7.545622|5.118037|2.994361|2.624344|3.838384|3.504334|6.798406|76.942352|36.858105| |5.656391|6.496100|0.210204|4.353369|6.636197|5.019702|2.898246|2.625144|3.976449|3.664141|7.537426|49.543135|14.878249|53.358707| |4.128286|4.437865|0.137650|3.325239|5.279476|3.987729|2.409230|2.232225|3.343888|2.948952|5.973407|35.086085|8.927622|19.020540|53.358707| |3.649263|3.968946|0.116331|3.094442|5.101442|3.653898|2.259965|2.070999|3.024612|2.621302|5.121117|35.102806|8.837710|12.080213|20.222682|36.858105| |4.105130|4.691103|0.130521|3.611739|6.077717|4.077375|2.507463|2.234430|3.210032|2.811950|5.359999|49.425555|13.941298|11.906600|11.920014|13.834626|53.358707| |3.492542|3.927234|0.104443|3.262814|5.789260|3.679727|2.341710|2.068246|2.897588|2.480126|4.584978|42.695960|7.627979|7.301471|7.276507|7.512182|18.158154|36.858105| |3.102289|3.625800|0.096796|3.196362|5.813044|3.642678|2.368234|2.088963|2.866985|2.419378|4.374146|38.901804|5.863525|5.927864|5.750280|5.383948|10.656496|13.750929|36.858105| |2.658196|3.006936|0.079267|2.770495|5.183682|3.209339|2.149320|1.899338|2.569372|2.124726|3.790205|30.042012|4.201226|4.545528|4.455638|3.995286|7.007542|7.955439|13.751451|36.858105| |2.520835|2.731897|0.071331|2.508899|4.706672|2.919097|1.965560|1.740976|2.365235|1.946448|3.486688|26.308617|3.718262|4.130517|4.113936|3.677773|6.185060|6.891486|7.935667|13.752467|36.858105| 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|3.745889|4.593606|0.118618|7.100864|13.250694|12.357319|17.674017|8.681696|8.105878|5.979689|7.898174|27.232011|2.973075|3.819840|3.203505|2.247724|3.439715|2.404169|2.487246|2.275315|2.057709|2.010210|2.153034|1.925387|1.749460|1.560813|1.504566|1.614430|1.828220|1.343134|1.288883|1.299040|1.276849|0.102264|0.104713|0.087101|0.301769|0.500000| |3.049922|3.335400|0.092262|4.240359|6.984976|8.055444|8.721933|17.617836|12.353369|5.966124|7.884657|19.080624|2.309797|3.145237|2.719362|1.864974|2.721518|1.870066|1.885840|1.737040|1.608455|1.598942|1.713419|1.633303|1.528489|1.379436|1.318866|1.386271|1.539164|1.193206|1.163579|1.147372|1.140170|0.081334|0.092652|0.073373|0.222129|0.188254|0.500000| |3.092590|3.632975|0.104152|4.623076|7.420962|8.946993|8.746796|17.540598|12.316195|6.541630|8.549118|21.106350|2.558051|3.471988|2.984878|2.046826|2.999331|2.047122|2.097367|1.908135|1.732186|1.703972|1.835168|1.780057|1.644577|1.478333|1.420072|1.506755|1.685725|1.277409|1.246465|1.232146|1.207709|0.080437|0.090972|0.075185|0.174868|0.221702|0.300611|0.500000| |3.464348|3.787892|0.114709|4.299791|6.354540|8.313542|5.825813|8.840430|26.056647|9.437086|13.344567|20.354668|2.613598|3.753662|3.217583|2.124912|3.015143|1.992130|1.967116|1.765564|1.629313|1.643926|1.803393|1.839202|1.736333|1.550107|1.460374|1.522516|1.699230|1.311442|1.292565|1.245288|1.244847|0.086048|0.110135|0.085256|0.138400|0.129009|0.203752|0.208729|0.500000| |3.118667|3.801947|0.104111|3.389442|6.079229|3.899811|2.525118|2.238217|3.063173|2.589288|4.663317|40.049991|5.960170|6.137680|5.825711|5.206908|9.811661|8.934949|17.731452|8.886259|5.638295|4.951357|5.643813|4.398304|3.333761|2.874222|2.938583|3.604619|4.689723|2.425597|2.177853|2.395119|2.189425|0.083428|0.075234|0.087810|0.064840|0.074307|0.055577|0.063192|0.058396|0.500000| |2.426929|2.767353|0.073428|2.629940|4.964446|3.096073|2.110442|1.873725|2.503740|2.044772|3.607958|26.553741|3.598622|4.014513|3.912539|3.389298|5.682133|5.656842|8.932598|17.726018|8.908761|5.643838|4.949784|3.207076|2.618191|2.400932|2.545375|3.080884|3.597488|2.208033|1.949130|2.272103|2.045432|0.067900|0.059778|0.067526|0.055685|0.062816|0.047715|0.052768|0.047847|0.214511|0.500000| |2.247115|2.409504|0.062988|2.261771|4.276201|2.668752|1.825930|1.625043|2.192217|1.782507|3.172731|22.260310|3.083949|3.530053|3.516730|3.054724|4.922763|4.961900|5.645665|8.917551|17.721341|8.914781|5.645815|3.019612|2.568979|2.409257|2.558487|3.005580|3.341946|2.260281|1.943201|2.324335|2.184125|0.064464|0.055394|0.063630|0.049396|0.053252|0.042020|0.044975|0.042041|0.123983|0.214784|0.500000| |2.508586|2.564144|0.066676|2.304604|4.260598|2.696097|1.805137|1.608542|2.217848|1.826791|3.317418|23.460747|3.453364|3.987769|4.064053|3.599324|5.683655|5.658489|4.950847|5.644609|8.907768|17.725844|8.936950|3.608071|3.137569|2.897438|2.972590|3.369379|3.771774|2.565782|2.157610|2.517125|2.577226|0.072445|0.061068|0.073593|0.049299|0.051399|0.041638|0.043860|0.042630|0.107508|0.124068|0.214795|0.500000| |3.306798|3.329725|0.087318|2.773159|4.919383|3.185335|2.049050|1.825163|2.583310|2.188108|4.088218|31.394840|5.372369|6.048023|6.356463|6.063446|9.814512|8.936342|5.644396|4.950606|5.637880|8.890241|17.735604|5.619387|4.652279|3.851585|3.641438|4.070962|5.067539|2.914042|2.472788|2.677456|2.872004|0.092613|0.078029|0.102826|0.055438|0.057274|0.046638|0.049402|0.049661|0.124372|0.107496|0.123989|0.214581|0.500000| |2.839710|2.822121|0.082607|2.312015|3.825122|2.859851|1.815989|1.711672|2.526763|2.124612|4.195693|21.880372|4.248499|6.593656|9.689989|7.200223|6.629281|3.950041|3.193212|2.717155|2.685079|3.091634|3.853066|8.927637|17.745592|8.941042|5.611763|4.977330|5.674801|4.076523|3.791307|3.207693|3.788262|0.072701|0.072283|0.092144|0.048312|0.049408|0.043728|0.046714|0.050364|0.085114|0.066738|0.065639|0.080695|0.121526|0.500000| |2.092874|2.094035|0.060455|1.803977|3.049001|2.271776|1.486059|1.415993|2.056642|1.681638|3.245919|16.227207|2.863877|4.149307|5.260779|4.162983|4.481552|3.008150|2.600701|2.345199|2.368701|2.665093|3.056386|5.657142|9.030026|17.732051|8.871565|5.673070|4.980925|6.969581|6.542624|4.502472|6.534378|0.055037|0.054330|0.065042|0.039748|0.040793|0.036626|0.038958|0.041278|0.069113|0.058919|0.059776|0.071866|0.092858|0.218235|0.500000| |1.956893|2.079637|0.059131|1.847869|3.213867|2.295936|1.527252|1.436687|2.022939|1.643681|3.070340|17.393791|2.953816|3.856378|4.554239|4.115246|5.024364|3.871445|3.695741|3.469660|3.406044|3.542883|3.775816|5.664335|4.979843|5.668119|8.888092|17.767676|9.019029|6.808072|4.896170|7.599798|4.887800|0.052343|0.049871|0.058293|0.040432|0.043141|0.036961|0.040235|0.040127|0.097026|0.088020|0.085658|0.090808|0.100346|0.108018|0.124001|0.500000| |2.518251|2.777531|0.079055|2.399050|4.153409|2.900723|1.888123|1.744869|2.460033|2.044833|3.827177|24.900302|4.531846|5.552164|6.605877|6.907378|8.825196|6.929373|6.446395|5.173554|4.599148|4.767172|5.687462|8.902154|5.658461|4.982229|5.632563|8.969369|17.748287|4.055850|3.381924|3.928142|3.377553|0.066632|0.062522|0.075249|0.049443|0.053619|0.044218|0.048859|0.048228|0.167168|0.122639|0.105790|0.110563|0.139279|0.124307|0.108044|0.220208|0.500000| |1.665750|1.726366|0.050200|1.542018|2.628849|1.978721|1.320922|1.276765|1.827426|1.463704|2.776426|13.370165|2.248030|3.172628|3.783223|2.992928|3.467370|2.429326|2.284973|2.118063|2.077174|2.184629|2.366068|3.795131|4.262136|5.649605|6.903218|5.353679|4.125430|8.743501|17.553823|6.918349|5.488045|0.043941|0.043783|0.049869|0.035042|0.036711|0.033119|0.035733|0.036950|0.062811|0.055377|0.053718|0.058189|0.066802|0.102085|0.154358|0.140801|0.098121|0.500000| |1.514599|1.547020|0.044487|1.392601|2.390469|1.788151|1.202519|1.161046|1.656501|1.319433|2.490941|11.921429|1.962045|2.745999|3.200241|2.520339|2.997748|2.141831|2.009415|1.904606|1.911856|2.025354|2.150375|3.106168|3.531367|4.678314|5.498165|4.220192|3.316709|8.771658|17.537496|7.067653|6.910354|0.040362|0.039935|0.045269|0.032147|0.033381|0.030317|0.032356|0.033470|0.054460|0.049867|0.050166|0.055154|0.061382|0.087533|0.138913|0.114301|0.080471|0.301062|0.500000| |1.707123|1.732957|0.050209|1.535103|2.609271|1.966431|1.307537|1.261787|1.818304|1.460799|2.789741|13.270019|2.242850|3.209321|3.859428|2.999685|3.427484|2.372621|2.169331|2.006990|2.004795|2.162655|2.367336|3.795240|4.708336|6.803813|6.847538|4.708642|3.811292|8.693653|17.574642|5.513354|6.868974|0.045079|0.044965|0.051707|0.034903|0.036076|0.032819|0.035028|0.036771|0.058833|0.051864|0.051773|0.058473|0.068838|0.117097|0.228421|0.116157|0.088658|0.301980|0.302102|0.500000| |1.641742|1.702289|0.047977|1.537380|2.691132|1.931061|1.302135|1.232337|1.730986|1.388465|2.582854|13.815302|2.251921|2.981710|3.419892|2.906733|3.629401|2.800922|2.671655|2.637663|2.726735|2.864625|2.903683|3.694159|3.704675|4.577452|6.726858|6.691870|4.587280|8.712018|5.510251|17.554677|6.943198|0.044437|0.042371|0.048722|0.034838|0.036644|0.032059|0.034378|0.034475|0.069795|0.068372|0.072054|0.078192|0.080013|0.086185|0.113561|0.231073|0.115132|0.140617|0.142944|0.122300|0.500000| |1.487778|1.533648|0.043539|1.392668|2.423919|1.771479|1.199172|1.146732|1.616192|1.286918|2.400253|12.131300|1.964228|2.658140|3.040042|2.486514|3.068698|2.295900|2.197401|2.147617|2.188457|2.285981|2.343248|3.072094|3.230444|4.071663|5.465575|4.798861|3.555872|8.830970|7.051504|17.555734|7.055509|0.040103|0.038850|0.044081|0.032099|0.033602|0.029947|0.032025|0.032408|0.058645|0.056481|0.058223|0.062637|0.065408|0.077797|0.108815|0.148193|0.089209|0.171667|0.215777|0.143258|0.302344|0.500000| |1.620213|1.698431|0.048559|1.535288|2.663703|1.947657|1.311718|1.253156|1.765817|1.412666|2.637264|13.602876|2.236467|3.014609|3.490975|2.909402|3.555322|2.651376|2.571197|2.472631|2.450726|2.520424|2.620849|3.690890|3.703383|4.577078|6.723568|6.688465|4.584419|8.712762|6.946996|17.556149|5.510735|0.043362|0.042102|0.047954|0.034853|0.036893|0.032522|0.035171|0.035372|0.069428|0.065093|0.064180|0.067132|0.071678|0.086198|0.113591|0.231573|0.115217|0.206614|0.174410|0.140624|0.300787|0.302383|0.500000| |1.744252|1.738565|0.049261|1.537834|2.646868|1.941044|1.293384|1.230659|1.762911|1.421694|2.696238|13.559243|2.265178|3.150546|3.720100|2.994188|3.525030|2.531913|2.257653|2.135849|2.225950|2.487769|2.683911|3.798670|4.709920|6.802087|6.849358|4.708202|3.811933|8.694043|6.868258|5.513535|17.573483|0.046887|0.045440|0.053135|0.034874|0.035727|0.032122|0.033886|0.035315|0.059143|0.054278|0.057792|0.069548|0.080433|0.116998|0.228011|0.116022|0.088565|0.140142|0.170105|0.204337|0.140587|0.143292|0.122309|0.500000| |1.539869|1.550844|0.043830|1.394517|2.418667|1.769179|1.191578|1.136954|1.614831|1.290764|2.424563|12.125552|1.976540|2.709265|3.120399|2.516872|3.061018|2.254662|2.077614|2.011598|2.097151|2.279864|2.374969|3.107642|3.531763|4.677494|5.498154|4.218962|3.316554|8.770890|6.911178|7.065948|17.537967|0.041622|0.040260|0.046200|0.032123|0.033106|0.029772|0.031461|0.032375|0.054695|0.051960|0.055480|0.063972|0.069031|0.087490|0.138830|0.114145|0.080389|0.140885|0.207470|0.170176|0.174218|0.215852|0.142959|0.302117|0.500000| |1.723966|1.735186|0.048635|1.546284|2.693362|1.935724|1.296603|1.224105|1.736105|1.399500|2.626906|13.871168|2.285137|3.078463|3.569747|2.982530|3.639721|2.737583|2.466007|2.393616|2.552539|2.857303|2.979529|3.798811|4.261537|5.644001|6.901527|5.349703|4.124673|8.742625|5.487712|6.920430|17.550819|0.046825|0.044511|0.052042|0.034986|0.036096|0.031944|0.033774|0.034573|0.063427|0.060603|0.066850|0.080999|0.087697|0.101924|0.154056|0.140352|0.097871|0.122491|0.140885|0.140127|0.206559|0.171850|0.140618|0.301886|0.301095|0.500000| 1742.340324 -10588.485394 4062.971349 -209.216751 -4992.390472 3248.313529 -1744.076943 2.000997 40AD400000000013 44B2A5FE7CE92BBA 44340F0D6EB1A9A8 41F8491C3FFFFFFA B7E16C2614EA0800 44111F1A00D6BDCA