Version2.1 2021-01-15T23:11:02Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](c1nnc(n1CC=C)S[C@@H](C)C(=O)Nc2ccccc2O)NC(=O)c3ccccc3F C39762292 RHF 6-31G(d) (6D,7F) C[C@@H](c1nnc(n1CC=C)S[C@@H](C)C(=O)Nc2ccccc2O)NC(=O)c3ccccc3F C01[X(C23H24F1N5O3S1)] 165 C1 547 C=CCn1c(nnc1[C@@H](NC(=O)c1ccccc1F)C)S[C@H](C(=O)Nc1ccccc1O)C C=CCn1c(nnc1[C@@H](NC(=O)c1ccccc1F)C)S[C@H](C(=O)Nc1ccccc1O)C C[C@H](NC(=O)c1ccccc1F)c2nnc(S[C@@H](C)C(=O)Nc3ccccc3O)n2CC=C InChIKey=DEGIRQXTNZVAPR-GJZGRUSLSA-N InChI=1S/C23H24FN5O3S/c1-4-13-29-20(14(2)25-22(32)16-9-5-6-10-17(16)24)27-28-23(29)33-15(3)21(31)26-18-11-7-8-12-19(18)30/h4-12,14-15,30H,1,13H2,2-3H3,(H,25,32)(H,26,31)/t14-,15-/m0/s1 InChI=1/C23H24FN5O3S/c1-4-13-29-20(14(2)25-22(32)16-9-5-6-10-17(16)24)27-28-23(29)33-15(3)21(31)26-18-11-7-8-12-19(18)30/h4-12,14-15,30H,1,13H2,2-3H3,(H,25,32)(H,26,31)/t14-,15-/m0/s1/f/h25-26H C[C@@H](c1nnc(n1CC=C)S[C@@H](C)C(=O)Nc2ccccc2O)NC(=O)c3ccccc3F C01[X(C23H24F1N5O3S1)] 165 C01 547 C=CCn1c(nnc1[C@@H](NC(=O)c1ccccc1F)C)S[C@H](C(=O)Nc1ccccc1O)C C=CCN1[C]([N][N][C]1[C@@H](NC(=O)[C]1[CH][CH][CH][CH][C]1F)C)S[C@H](C(=O)N[C]1[CH][CH][CH][CH][C]1O)C C[C@H](NC(=O)[C]1[CH][CH][CH][CH][C]1F)[C]2[N][N][C](S[C@@H](C)C(=O)N[C]3[CH][CH][CH][CH][C]3O)N2CC=C InChIKey=DEGIRQXTNZVAPR-GJZGRUSLSA-N InChI=1S/C23H24FN5O3S/c1-4-13-29-20(14(2)25-22(32)16-9-5-6-10-17(16)24)27-28-23(29)33-15(3)21(31)26-18-11-7-8-12-19(18)30/h4-12,14-15,30H,1,13H2,2-3H3,(H,25,32)(H,26,31)/t14-,15-/m0/s1 InChI=1/C23H24FN5O3S/c1-4-13-29-20(14(2)25-22(32)16-9-5-6-10-17(16)24)27-28-23(29)33-15(3)21(31)26-18-11-7-8-12-19(18)30/h4-12,14-15,30H,1,13H2,2-3H3,(H,25,32)(H,26,31)/t14-,15-/m0/s1/f/h25-26H 3298.7956338379 -1878.7159032 1-A 28310.2340 123 424 547 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C39762292 RHF 6-31G(d) (6D,10F) C1 469.158390 |X|Y|Z| 55.673334 33.790446 155.141706 66.332023 24 6 7 16 18 5 1 |36.858105| |12.412565|36.858105| |8.867149|17.628269|0.500000| |7.587193|12.650354|0.248860|36.858105| |5.687007|7.724950|0.162642|14.886908|53.358707| |4.334002|5.288034|0.125200|8.893999|18.977774|53.358707| |4.377183|5.276724|0.132809|8.894651|12.161449|20.225418|36.858105| |5.764188|7.472772|0.192321|13.956033|11.937449|11.901140|13.978860|53.358707| |5.144723|6.054688|0.183829|7.484919|7.226007|7.220849|7.511181|17.748018|36.858105| |4.118896|5.114078|0.170380|5.742515|6.003581|5.957199|5.644638|10.509738|12.655581|36.858105| |3.898820|4.695069|0.167538|4.631058|4.958637|4.721987|4.133281|7.317347|7.644853|14.457068|36.858105| |3.242711|3.631547|0.096981|4.953078|6.719460|9.492188|10.818991|9.463381|5.927278|4.911401|3.669771|388.023441| |2.735155|3.027260|0.079005|3.976585|6.037664|8.846553|6.963629|6.385426|3.891202|3.462883|2.795117|73.916447|36.858105| |2.914502|3.190534|0.080973|4.247170|6.833583|10.505791|7.157304|6.478870|3.763939|3.257437|2.667088|56.987799|17.657445|0.500000| |2.484418|2.828954|0.074926|3.618618|5.558827|7.626566|5.563377|5.533992|3.434581|3.287607|2.701779|48.368014|12.446505|0.245838|36.858105| |2.339207|2.500656|0.066178|3.103914|4.534262|5.938136|4.723416|4.918391|3.237918|2.918804|2.431261|50.335509|12.493355|0.244152|7.609475|36.858105| |2.184825|2.332366|0.062934|2.832671|3.999271|5.025208|4.154434|4.557364|3.158774|2.920407|2.445995|45.861887|8.024377|0.163501|6.202661|15.877393|73.516695| |2.190766|2.293925|0.060027|2.786581|4.142141|5.244187|3.920457|4.231016|2.770923|2.484969|2.121435|35.749607|7.889424|0.210964|5.697296|14.088689|14.939766|53.358707| |1.917961|1.977762|0.052179|2.327963|3.398486|4.095174|3.068841|3.487458|2.356056|2.141751|1.868145|26.938313|5.030920|0.135469|4.140310|7.664459|11.595252|18.399656|36.858105| |1.769489|1.822146|0.048731|2.113654|3.017229|3.565551|2.740341|3.196797|2.226323|2.055072|1.807403|24.508676|4.193423|0.107724|3.610215|6.256624|11.633599|10.458014|13.755043|36.858105| |1.586308|1.618710|0.043402|1.842184|2.617129|3.014859|2.293725|2.744168|1.930283|1.795658|1.605369|19.650991|3.221164|0.085093|2.882039|4.301408|7.948242|6.951710|7.923509|13.705639|36.858105| |1.527893|1.548485|0.041262|1.749809|2.506770|2.856465|2.130558|2.562622|1.785577|1.655366|1.489799|17.591792|2.901858|0.079372|2.617871|3.671947|6.410259|6.184683|6.836601|7.920489|13.816447|36.858105| |1.620161|1.640266|0.043281|1.865250|2.712385|3.107266|2.273690|2.704383|1.849785|1.698995|1.522693|18.420783|3.139442|0.088707|2.799259|3.901851|6.400567|7.081599|7.893858|6.869784|7.964290|13.721753|36.858105| |1.815142|1.851164|0.048511|2.146167|3.162026|3.715972|2.702384|3.130371|2.102795|1.911497|1.690065|22.200934|4.009857|0.115132|3.445666|5.175142|7.900168|10.892106|13.631041|7.949858|6.908757|7.955889|13.829375|36.858105| |1.926385|1.962809|0.050779|2.286450|3.445640|4.051460|2.844352|3.268214|2.144328|1.933924|1.708492|22.296723|4.118800|0.126580|3.540339|4.817036|6.984465|9.896136|8.127774|5.273706|4.627046|5.205571|7.922191|13.997381|73.516695| |7.716661|13.166510|0.258441|7.993190|9.446302|6.366557|4.276141|7.079994|4.281319|3.974426|3.780511|21.914189|2.742997|0.081023|2.658769|2.275442|3.754370|2.885812|1.840905|1.690272|1.513099|1.459925|1.553427|1.745387|3.320241|53.358707| |5.939709|7.801598|0.205217|5.241501|6.363253|4.816431|3.337078|5.388740|3.552762|3.482062|3.522308|18.315695|2.317187|0.067415|2.281158|1.972043|3.299592|2.514439|1.630744|1.513763|1.369191|1.323722|1.399558|1.553757|2.934780|19.198967|36.858105| |5.772854|6.887563|0.211433|4.583633|5.323901|4.235734|3.058679|5.042395|3.545794|3.546064|3.779033|17.306235|2.149525|0.061722|2.103747|1.858139|3.148079|2.361234|1.544290|1.447707|1.314632|1.267070|1.330037|1.467123|2.744723|11.573267|15.863395|73.516695| |4.209291|5.048528|0.131862|4.032319|5.369935|4.233948|2.853738|4.337662|2.848756|2.834141|2.846961|16.155619|2.123799|0.062003|2.133806|1.821615|3.040337|2.349604|1.534357|1.422074|1.294282|1.259469|1.335272|1.475800|2.801689|10.781529|12.675207|14.260725|36.858105| |3.565673|4.393884|0.114344|3.887906|5.491063|4.410775|2.896835|4.238472|2.726642|2.750946|2.703912|16.463077|2.219089|0.064810|2.285464|1.885686|3.131911|2.431480|1.580601|1.459021|1.324655|1.289641|1.371097|1.520541|2.897858|8.825061|7.546332|9.629861|13.690844|36.858105| |2.868165|3.340955|0.088065|3.067763|4.399701|3.715378|2.449071|3.491410|2.284122|2.312111|2.281802|14.413992|1.986951|0.057925|2.066909|1.715659|2.856521|2.235419|1.468656|1.358781|1.243142|1.216863|1.293715|1.424565|2.716840|6.050356|5.013224|7.198587|7.878557|13.765017|36.858105| |2.649045|2.947109|0.078336|2.652503|3.730600|3.192237|2.138993|3.068178|2.048336|2.061916|2.063604|12.807600|1.759603|0.051238|1.808585|1.544227|2.584057|2.026242|1.345404|1.250556|1.152690|1.132482|1.201339|1.312503|2.496863|5.154854|4.439628|6.744906|6.831315|7.960382|13.752091|36.858105| |2.876698|3.114140|0.083098|2.691026|3.685301|3.118250|2.117643|3.098589|2.093972|2.091416|2.119955|12.640681|1.708709|0.049756|1.728446|1.506640|2.528742|1.976096|1.315316|1.225874|1.131520|1.111035|1.176183|1.282403|2.432859|5.457524|5.021929|7.850529|7.874453|6.885566|7.931079|13.762448|36.858105| |3.577584|3.913557|0.104109|3.197407|4.263723|3.500518|2.389966|3.588681|2.420613|2.402084|2.447947|13.968764|1.851659|0.053970|1.852887|1.619299|2.716201|2.109186|1.394769|1.298756|1.192577|1.166132|1.233973|1.351770|2.561536|7.242261|7.578905|11.374901|13.743769|8.013737|6.919159|7.999257|13.820736|36.858105| |3.710310|3.803546|0.102597|3.024276|3.924557|3.254817|2.265313|3.448560|2.379069|2.337457|2.416828|13.372428|1.751550|0.050943|1.728595|1.547911|2.608860|2.019686|1.343440|1.256354|1.157688|1.132246|1.194587|1.303010|2.459075|6.543205|6.752907|11.910411|8.124857|5.303045|4.674201|5.326127|8.227860|14.401558|97.533100| |17.573382|8.812399|0.173754|6.898422|8.075192|6.092202|4.280095|7.057538|4.372494|3.519444|3.267441|22.553842|2.775345|0.084215|2.497995|2.374504|3.883840|3.081182|1.979638|1.805058|1.620346|1.574041|1.685619|1.894906|3.624091|9.509385|5.289145|8.568316|4.066077|3.518659|2.876029|2.664189|2.874178|3.509919|8.095170|0.500000| |17.548115|8.733135|0.210531|6.860855|6.906861|5.717277|4.517306|8.327147|5.951710|4.426809|4.144052|24.555640|2.809579|0.082227|2.496387|2.434853|4.078293|3.083191|1.987658|1.845611|1.651013|1.580963|1.667207|1.866535|3.486572|7.600425|4.571063|8.252032|3.432492|3.006911|2.486534|2.309224|2.480590|2.993500|7.009479|0.301076|0.500000| |17.603462|8.856777|0.215102|5.538096|6.057559|4.793802|3.543183|6.087188|4.255347|3.651863|3.648377|19.646035|2.374347|0.069581|2.195917|2.067529|3.467961|2.651871|1.729896|1.609321|1.456784|1.407382|1.485655|1.647086|3.094766|9.543144|6.384775|12.135263|4.433552|3.566488|2.889589|2.738568|3.070091|3.914960|9.648484|0.299738|0.300909|0.500000| |6.214140|6.632620|0.208294|6.922684|6.573371|6.144546|5.740818|12.496982|17.633222|8.896420|7.261676|32.712920|3.289730|0.090672|2.916962|2.822846|4.885219|3.389765|2.158092|2.043388|1.797469|1.678341|1.739620|1.957454|3.561945|6.048409|3.750612|6.875850|2.927692|2.715000|2.268718|2.064473|2.148554|2.516354|5.687645|0.137591|0.220344|0.142454|0.500000| |4.264138|4.637920|0.134585|5.706238|6.168813|6.654747|7.116544|12.592148|17.602172|8.896371|6.017735|49.110903|4.178383|0.109417|3.535184|3.588647|6.353253|4.103825|2.563676|2.446462|2.101987|1.921570|1.976059|2.251181|4.021678|4.774394|2.975019|5.270675|2.467910|2.386019|2.043023|1.847575|1.881025|2.139567|4.748626|0.105664|0.139222|0.100047|0.304470|0.500000| |3.515263|4.368200|0.137416|5.167430|5.836824|6.116476|5.806123|9.337168|8.660950|17.682682|9.151586|38.509258|3.810282|0.096447|3.751474|3.164785|5.690202|3.585045|2.250906|2.165669|1.876683|1.717491|1.758326|1.986874|3.555965|4.924763|3.176753|5.609921|2.681148|2.682293|2.281920|2.015564|2.010720|2.271927|4.898885|0.086653|0.102245|0.087021|0.171919|0.205088|0.500000| |4.273794|4.879768|0.179915|4.452586|4.711954|4.371510|3.743756|6.716757|6.930169|9.077039|17.692593|23.347031|2.549318|0.068731|2.427650|2.246030|3.993115|2.712751|1.770228|1.710949|1.531516|1.430294|1.463875|1.616600|2.913979|5.233215|3.662185|7.284266|2.895050|2.667932|2.249543|2.065635|2.160400|2.524183|5.737830|0.096561|0.128917|0.114301|0.217705|0.153373|0.173332|0.500000| |3.273273|3.908717|0.134752|3.851818|4.338739|4.173961|3.544441|5.856791|5.482304|9.113704|17.726345|23.139608|2.573594|0.067731|2.556377|2.263698|4.084561|2.695552|1.758458|1.713144|1.530091|1.419322|1.444210|1.593541|2.853284|4.572347|3.233642|6.174003|2.700795|2.602525|2.228202|2.017902|2.057800|2.344586|5.173705|0.078148|0.094260|0.086993|0.143175|0.129759|0.218350|0.289375|0.500000| |2.313322|2.629070|0.071223|3.275657|4.805324|6.210601|4.839550|5.111167|3.346727|3.323077|2.740914|45.191355|8.811400|0.173529|17.603036|6.971596|11.850351|6.844126|3.891637|3.594323|2.878030|2.557763|2.657373|3.184919|5.597730|3.345084|2.145887|3.568031|2.003747|2.135363|1.939613|1.707339|1.635679|1.750530|3.691184|0.063676|0.065110|0.057404|0.078546|0.096985|0.108195|0.067598|0.073102|0.500000| |2.255631|2.525824|0.066534|3.135639|4.880300|6.369872|4.411568|4.611823|2.899114|2.776737|2.348502|36.044282|8.837617|0.212132|17.537491|6.927371|9.847106|8.100239|4.403681|3.736844|3.005117|2.772725|3.014018|3.748213|6.952815|3.300113|2.104920|3.442812|2.004346|2.160898|1.987713|1.747151|1.659524|1.758795|3.685159|0.063760|0.062529|0.055940|0.070310|0.082527|0.086073|0.059466|0.062227|0.300335|0.500000| |2.691594|3.166395|0.083408|4.136598|6.564048|9.117697|6.203943|6.137002|3.659701|3.556620|2.906587|45.133226|8.837452|0.214253|17.618166|5.529619|8.378620|6.111847|3.424521|3.016907|2.489348|2.302777|2.468646|2.975794|5.562412|4.111271|2.558844|4.135420|2.397137|2.608728|2.332883|2.006601|1.902926|2.047388|4.246614|0.074927|0.073852|0.065824|0.085827|0.100591|0.113650|0.072013|0.076389|0.299429|0.301286|0.500000| |2.287543|2.391075|0.061681|2.921995|4.466769|5.697896|4.049172|4.326218|2.755494|2.448737|2.095793|34.004889|7.666361|0.245715|5.609820|9.456486|10.855434|26.071832|9.380906|5.746487|4.295918|4.102680|4.972733|7.759821|15.803127|3.035685|1.928336|3.188958|1.810395|1.880182|1.729000|1.563419|1.521152|1.622209|3.482578|0.066600|0.065047|0.056262|0.069312|0.081726|0.071487|0.054981|0.054167|0.129516|0.168174|0.128229|0.500000| |1.805245|1.872402|0.050495|2.179257|3.073483|3.648306|2.872529|3.353192|2.369439|2.204515|1.927674|26.788503|4.429726|0.108454|3.823670|6.840883|15.069118|9.500901|8.965291|17.825287|8.900890|5.646960|4.958719|5.660509|7.582762|2.346687|1.544809|2.637428|1.443216|1.479238|1.371909|1.259861|1.236079|1.313725|2.860232|0.050650|0.052563|0.045574|0.059813|0.073195|0.065115|0.050327|0.050841|0.109841|0.106459|0.087731|0.143146|0.500000| |1.499342|1.529480|0.041306|1.725735|2.426630|2.767139|2.123652|2.576375|1.839022|1.727451|1.555136|18.180508|2.877546|0.075185|2.621370|3.734859|7.204088|5.632541|5.651226|8.941762|17.727660|8.929823|5.653356|4.971394|6.523643|1.944674|1.301208|2.233163|1.229612|1.255713|1.180176|1.097368|1.078860|1.136246|2.487654|0.042278|0.043444|0.038447|0.047691|0.055722|0.050162|0.041224|0.041373|0.074141|0.074983|0.063518|0.098181|0.215605|0.500000| |1.414037|1.427547|0.038151|1.595533|2.274680|2.556673|1.904319|2.321974|1.629467|1.519488|1.379681|15.480121|2.494064|0.068402|2.287272|3.047611|5.384514|4.923213|4.933747|5.632505|8.913429|17.725858|8.920229|5.660135|7.468596|1.839160|1.233577|2.105715|1.177631|1.203752|1.140864|1.066813|1.047754|1.096286|2.400523|0.040422|0.040596|0.036408|0.042832|0.048495|0.043640|0.036929|0.036642|0.062453|0.067020|0.056717|0.092932|0.124033|0.214308|0.500000| |1.551030|1.562014|0.041113|1.759552|2.565615|2.896891|2.094967|2.517820|1.719074|1.581176|1.427362|16.518460|2.774384|0.079719|2.511842|3.287777|5.376555|5.753261|5.627868|4.948064|5.649910|8.877261|17.687578|8.958572|12.756542|2.028762|1.348461|2.275918|1.294011|1.328431|1.260214|1.175190|1.150450|1.202103|2.620330|0.045047|0.044123|0.039690|0.045258|0.050570|0.045226|0.038297|0.037654|0.065896|0.075283|0.062714|0.117811|0.107583|0.124039|0.214469|0.500000| |1.816665|1.837119|0.047529|2.107678|3.166453|3.634724|2.537474|2.974099|1.963267|1.778686|1.587307|19.420898|3.442374|0.105396|3.046644|3.886569|5.858212|7.273619|6.040617|4.423519|4.168341|4.963408|7.739432|9.944058|35.766135|2.398350|1.568897|2.610999|1.507495|1.557232|1.470092|1.359192|1.324960|1.388267|3.004146|0.053601|0.051183|0.045931|0.051460|0.057147|0.050823|0.042529|0.041535|0.076150|0.093073|0.076510|0.172857|0.100986|0.093941|0.116331|0.229875|0.500000| |6.336413|9.072391|0.183168|7.639870|11.019510|7.019879|4.380109|6.743383|3.897159|3.582084|3.317546|22.197284|2.882402|0.086858|2.811388|2.363526|3.844354|3.025680|1.917985|1.742159|1.556666|1.509559|1.619418|1.829738|3.522460|26.050552|9.305808|10.838991|7.481602|7.028273|4.819616|3.966683|4.035146|5.095693|9.916184|0.180904|0.134084|0.155245|0.108804|0.091392|0.093642|0.091742|0.083092|0.070915|0.071891|0.089726|0.065777|0.049050|0.040607|0.038722|0.043268|0.051953|0.500000| |3.680568|4.803346|0.124285|4.484679|6.498550|5.153012|3.326494|4.820343|3.020344|3.071234|2.951802|18.505746|2.496063|0.072790|2.605396|2.080674|3.440618|2.656509|1.707435|1.570345|1.414630|1.370961|1.459093|1.630397|3.108809|9.546446|7.003829|9.028739|8.931493|17.724043|8.939899|5.659539|4.959107|5.681525|9.590202|0.100275|0.086975|0.098533|0.081670|0.072802|0.084433|0.079155|0.078731|0.067216|0.067800|0.084432|0.057103|0.044367|0.037165|0.035383|0.039078|0.046090|0.221351|0.500000| |2.584043|3.011173|0.079626|2.877632|4.209647|3.653172|2.392897|3.337609|2.177194|2.216993|2.167335|14.268888|2.001991|0.058229|2.118024|1.728637|2.874823|2.255613|1.482216|1.369975|1.253532|1.227981|1.306692|1.439192|2.747545|5.226142|4.090303|6.045767|5.623413|8.924830|17.733165|8.901636|5.641079|4.977204|8.323107|0.072276|0.063307|0.071179|0.059279|0.054592|0.061744|0.058627|0.059226|0.055193|0.057070|0.066684|0.048500|0.038386|0.033035|0.031975|0.035372|0.041308|0.117262|0.215787|0.500000| 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