Version2.0 2020-08-01T22:24:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)S(=O)(=O)c2ccc(cc2)Cl C46773073 RHF 6-31G(d) (6D,7F) CC(C)NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)S(=O)(=O)c2ccc(cc2)Cl C01[X(C17H23Cl1N4O5S1)] 147 C1 474 CC(NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)Cl)C CC(NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)Cl)C CC(C)NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)[S](=O)(=O)c2ccc(Cl)cc2 InChIKey=ZDFSUIBZECLJEU-LBPRGKRZSA-N InChI=1S/C17H23ClN4O5S/c1-11(2)19-16(24)17(25)21-20-15(23)12-4-3-9-22(10-12)28(26,27)14-7-5-13(18)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,21,25)/t12-/m0/s1 InChI=1/C17H23ClN4O5S/c1-11(2)19-16(24)17(25)21-20-15(23)12-4-3-9-22(10-12)28(26,27)14-7-5-13(18)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,21,25)/t12-/m0/s1/f/h19-21H CC(C)NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)S(=O)(=O)c2ccc(cc2)Cl C01[X(C17H23Cl1N4O5S1)] 147 C01 474 CC(NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)Cl)C O=C([C@H]1CCCN(C1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Cl)N[NH][C](=O)[C]([NH]C(C)C)=O CC(C)NC(=O)C(=O)NNC(=O)[C@H]1CCCN(C1)[S](=O)(=O)[C]2[CH][CH][C](Cl)[CH][CH]2 InChIKey=ZDFSUIBZECLJEU-LBPRGKRZSA-N InChI=1S/C17H23ClN4O5S/c1-11(2)19-16(24)17(25)21-20-15(23)12-4-3-9-22(10-12)28(26,27)14-7-5-13(18)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,21,25)/t12-/m0/s1 InChI=1/C17H23ClN4O5S/c1-11(2)19-16(24)17(25)21-20-15(23)12-4-3-9-22(10-12)28(26,27)14-7-5-13(18)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,21,25)/t12-/m0/s1/f/h19-21H 2908.5845869301 -2106.2103589 1-A 23638.6746 113 361 474 |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| -104.84258 -92.21316 -20.56010 -20.55730 -20.55727 -20.55021 -20.54800 -15.65087 -15.65030 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|1.716812|1.782179|1.631056|2.782872|2.293707|3.981428|2.736631|4.837653|4.328535|5.496640|4.945404|7.637738|7.571017|0.190808|12.465881|36.858105| |1.593383|1.669220|1.538940|2.579356|2.121122|3.723093|2.483736|4.348967|3.926920|4.852092|4.429186|7.180912|6.510249|0.160355|7.545664|12.489118|36.858105| |1.665627|1.775365|1.642375|2.768505|2.288520|3.993255|2.719166|4.766203|4.339516|5.488141|5.056503|7.908899|7.816922|0.197683|6.633991|7.817170|12.998926|53.358707| |1.874753|2.019030|1.839358|3.195406|2.715673|4.774036|3.293061|5.602215|5.545362|7.333386|7.666169|11.616296|12.428105|0.247937|7.551654|6.528154|7.729668|17.730007|36.858105| |1.508051|1.615621|1.517312|2.482369|2.017661|3.528555|2.336160|4.120971|3.614557|4.330609|3.728558|6.101853|4.856076|0.132003|4.221798|4.849723|7.132984|15.802415|7.150442|388.023441| |1.568256|1.705188|1.612883|2.632046|2.133654|3.703646|2.480845|4.400250|3.804199|4.526041|3.758958|6.072210|4.625874|0.131332|3.726733|3.945099|4.986687|10.514514|6.571965|94.790580|73.516695| |1.390182|1.476096|1.396725|2.250879|1.803465|3.138009|2.070542|3.703506|3.133299|3.700893|3.082835|5.044999|3.949691|0.111208|3.722941|4.608814|6.547853|10.513140|4.993695|94.808879|13.593741|73.516695| |1.426959|1.521342|1.423537|2.302386|1.876681|3.351331|2.112231|3.646797|3.281045|3.775460|3.290146|5.766959|3.930124|0.100652|3.593663|3.935717|5.632189|9.428716|5.634757|76.328711|13.095367|13.103005|36.858105| |1.467004|1.575457|1.471253|2.374701|1.946415|3.514717|2.163973|3.683052|3.378690|3.799817|3.304192|5.985295|3.698881|0.093553|3.269213|3.342894|4.361981|7.334329|5.255907|49.413023|11.502490|8.845501|13.732397|36.858105| |1.385891|1.478935|1.381068|2.199726|1.795754|3.281186|1.954137|3.303125|3.025648|3.308912|2.838083|5.296215|3.053498|0.077091|2.808175|2.846453|3.563747|5.468771|4.002333|33.611313|7.854240|6.830990|7.948869|13.771763|36.858105| |1.288103|1.360487|1.272497|2.011848|1.631111|2.977082|1.766845|3.003197|2.711966|2.960767|2.522509|4.689228|2.745616|0.069667|2.639546|2.752703|3.460797|4.955772|3.458462|29.955122|6.595509|6.599442|6.933047|7.980636|13.764524|36.858105| |1.259288|1.323650|1.239970|1.964760|1.587085|2.871542|1.735473|2.978764|2.655549|2.942662|2.509374|4.569087|2.827268|0.072255|2.792340|3.045424|3.981382|5.448266|3.545600|33.616982|6.837356|7.874338|7.949362|6.851777|7.892306|13.765446|36.858105| |1.319475|1.391811|1.304275|2.086922|1.688671|3.024997|1.877965|3.249177|2.885568|3.272914|2.815325|4.991595|3.317006|0.085290|3.244861|3.678938|5.204908|7.286392|4.332479|49.432343|8.862730|11.557128|13.734474|7.904759|6.851331|7.980227|13.770501|36.858105| |1.199795|1.259747|1.180568|1.839339|1.481781|2.725131|1.576001|2.670448|2.391949|2.552980|2.134086|4.015879|2.252708|0.057569|2.199149|2.258462|2.693695|3.754447|2.691668|21.639170|4.960483|4.963052|4.246846|4.780229|7.055107|10.961045|7.055877|4.780275|448.794386| |17.539547|8.790438|6.814561|9.435709|5.198960|8.175358|4.063626|7.005346|4.507228|3.776461|2.386452|4.158379|2.069041|0.058042|1.960971|1.717517|1.580957|2.239046|1.835056|10.569995|2.740465|2.452739|1.395458|1.423051|1.339668|1.250179|1.229934|1.293754|9.325198|0.500000| |17.549355|8.811283|6.835273|7.620568|4.552448|7.963553|3.434046|5.685961|4.005881|3.348483|2.177095|3.889874|1.884609|0.052177|1.782442|1.569859|1.468536|2.083847|1.710012|9.948885|2.583831|2.301321|1.333950|1.374563|1.307536|1.219011|1.189147|1.239139|9.181081|0.300812|0.500000| |17.581460|8.813853|5.482603|9.564722|6.266743|11.261155|4.416602|6.931815|5.110364|4.101217|2.628843|4.725915|2.212895|0.060671|2.098734|1.806762|1.668936|2.360572|1.965427|11.065179|2.856039|2.542194|1.479259|1.521297|1.440018|1.339895|1.309291|1.369769|10.021735|0.300508|0.301195|0.500000| |8.914195|17.613704|8.899234|12.672794|7.417464|13.243117|4.710361|7.282818|5.316035|4.179720|2.656336|4.769756|2.223110|0.061349|2.023518|1.756021|1.661983|2.414264|2.030605|11.533071|3.049102|2.618373|1.543932|1.614332|1.524023|1.396366|1.348507|1.410198|10.421887|0.173752|0.213119|0.214566|0.500000| |6.790535|8.785578|17.524902|9.557104|4.718236|7.029795|3.891200|7.164782|4.209611|3.606563|2.256598|3.860115|1.990063|0.056959|1.829498|1.630114|1.527084|2.209253|1.802214|10.643300|2.820714|2.466279|1.393087|1.428013|1.335954|1.236092|1.211990|1.279716|9.184613|0.201466|0.167591|0.139421|0.173464|0.500000| |5.474414|8.795661|17.567190|9.690300|5.067763|7.748819|4.046695|7.137288|4.444706|3.747393|2.355885|4.069145|2.054461|0.058455|1.849531|1.644701|1.564812|2.297183|1.894496|11.171853|3.000923|2.560071|1.470923|1.527514|1.429416|1.309288|1.271848|1.339763|9.724911|0.139432|0.140224|0.122948|0.213941|0.300589|0.500000| |6.873576|8.834722|17.569946|7.683079|4.218150|6.894611|3.325860|5.765342|3.790338|3.226246|2.076010|3.640921|1.823286|0.051348|1.681998|1.502119|1.424412|2.057960|1.681695|9.997995|2.646478|2.310128|1.330351|1.377149|1.302421|1.204699|1.171877|1.225667|9.038241|0.169398|0.204982|0.140643|0.212361|0.301866|0.301019|0.500000| |6.306780|8.898953|7.322802|26.001149|9.596113|10.893481|7.860894|14.926615|6.956548|5.527718|3.195822|5.313456|2.694263|0.077646|2.409363|2.073975|1.910247|2.795650|2.347222|13.100544|3.483315|2.987379|1.686143|1.724511|1.586926|1.454274|1.429213|1.527586|10.625029|0.178691|0.133218|0.155744|0.181447|0.210727|0.191077|0.144935|0.500000| |3.440936|3.854459|3.096124|6.745917|7.503273|14.520810|9.278573|10.775240|25.993611|12.760005|7.621262|14.605998|4.762311|0.120628|3.970030|3.042277|2.811154|4.185854|3.961558|18.353829|4.784098|3.957601|2.413498|2.524076|2.293069|2.050408|1.985876|2.130977|14.628581|0.088844|0.082109|0.105959|0.110263|0.080835|0.086588|0.075631|0.124347|0.500000| |2.758334|3.064086|2.713417|5.426404|4.803945|7.421851|7.755746|14.526353|12.927318|26.070794|9.131878|10.778765|7.220603|0.233614|5.209515|3.993280|3.485706|5.409764|5.011381|22.603442|5.989130|4.909813|2.685032|2.660056|2.300519|2.069793|2.077190|2.330995|14.308458|0.076412|0.066505|0.079797|0.081738|0.075224|0.077219|0.065664|0.116267|0.184418|0.500000| |2.087395|2.146959|1.916366|3.436539|2.902947|4.988699|3.598074|6.276000|5.873502|7.817481|6.893205|9.929378|8.801659|0.214150|17.549789|8.821799|5.498286|6.743927|5.497375|24.738738|5.650997|5.647317|2.991684|2.765402|2.425692|2.296183|2.414077|2.748628|15.732070|0.058262|0.052068|0.061975|0.058153|0.053343|0.053016|0.048486|0.071073|0.112024|0.152508|0.500000| |1.953003|2.017984|1.795933|3.166771|2.709800|4.848112|3.217255|5.370924|5.439488|6.847841|7.127815|12.234564|8.872925|0.174185|17.547261|8.823757|6.756571|7.858554|6.817566|27.775954|6.094909|6.074578|3.588131|3.334515|2.937007|2.780111|2.911540|3.298037|18.739332|0.053504|0.049301|0.058320|0.055871|0.049211|0.049966|0.045888|0.064015|0.111344|0.123914|0.302871|0.500000| |1.705783|1.775745|1.640454|2.784125|2.264802|3.866348|2.729514|4.957491|4.207782|5.372419|4.521550|6.752818|6.784005|0.201440|8.832765|17.548268|8.915926|9.536842|5.698129|33.408363|7.027407|8.325824|3.603978|3.066688|2.600699|2.504327|2.763941|3.344756|16.629208|0.047763|0.043264|0.049457|0.048217|0.045881|0.046035|0.041843|0.058366|0.080284|0.113738|0.214780|0.173337|0.500000| |1.638104|1.679540|1.537432|2.592527|2.120564|3.705574|2.477036|4.366909|3.858050|4.699260|4.102102|6.648762|5.505527|0.140092|8.832922|17.548254|8.899854|7.689767|4.898973|28.473912|5.847961|7.073611|3.474465|2.976310|2.621575|2.602582|2.906215|3.414055|17.515762|0.045633|0.041803|0.048029|0.045943|0.042754|0.042797|0.039562|0.053514|0.076285|0.094198|0.210461|0.214896|0.302320|0.500000| |1.474325|1.540539|1.434066|2.360936|1.914192|3.347332|2.215835|3.926752|3.419417|4.124912|3.583425|5.854887|4.908247|0.130176|5.511707|8.860696|17.672395|12.480787|5.647735|49.863428|8.443300|14.114322|5.456036|4.053147|3.366511|3.373530|4.043515|5.436978|21.180279|0.040784|0.037932|0.042657|0.042513|0.039670|0.040524|0.037014|0.048782|0.067778|0.083928|0.123638|0.138720|0.218887|0.211715|0.500000| |1.566701|1.633942|1.498632|2.503605|2.069228|3.689003|2.380137|4.094573|3.792689|4.556214|4.239051|7.315730|5.684310|0.132619|6.750385|8.825815|17.480159|12.309279|6.939321|43.337913|7.836377|9.660755|5.874537|4.638757|3.924153|3.903293|4.529355|5.746318|24.174829|0.042936|0.040264|0.045835|0.045506|0.041086|0.042228|0.038712|0.050998|0.077214|0.088413|0.138646|0.197228|0.174058|0.216360|0.300508|0.500000| |1.851629|1.981649|1.791248|3.097366|2.653326|4.786138|3.120847|5.169135|5.317225|6.606020|7.117319|12.873322|8.850548|0.174555|6.817904|5.735562|6.939059|12.274147|17.538470|43.112763|9.633884|7.807892|5.823315|5.777102|4.536174|3.876805|3.872319|4.564030|24.049686|0.049953|0.047142|0.054353|0.055935|0.048399|0.051052|0.045790|0.062284|0.110573|0.119815|0.139655|0.201386|0.132083|0.128814|0.142375|0.205270|0.500000| |1.902044|2.082593|1.912038|3.306595|2.802434|4.894696|3.403423|5.811660|5.659281|7.315813|6.928809|10.530966|8.837310|0.217359|5.507342|4.907058|5.645330|12.491745|17.664865|50.094276|14.220564|8.466121|5.472682|5.492931|4.066147|3.376736|3.360499|4.043769|21.190181|0.051512|0.048221|0.054918|0.058419|0.051825|0.055347|0.048407|0.067587|0.111224|0.141952|0.123417|0.139810|0.128228|0.107986|0.127610|0.142641|0.300640|0.500000| |1.555308|1.688759|1.577787|2.560913|2.108278|3.797691|2.356801|3.999832|3.694596|4.155078|3.587791|6.449128|3.925805|0.100161|3.293773|3.257439|4.076827|7.254342|5.663202|47.151290|13.162170|8.157023|8.910801|17.757623|8.929934|5.666146|4.944498|5.635242|31.641315|0.041780|0.040369|0.044678|0.048199|0.042394|0.045811|0.040855|0.051637|0.076468|0.080738|0.077914|0.091968|0.084298|0.079305|0.103301|0.115982|0.167215|0.181711|0.500000| |1.396803|1.495783|1.397054|2.211179|1.805411|3.324981|1.939721|3.255395|2.993251|3.209467|2.717987|5.149743|2.823054|0.071497|2.573345|2.545239|3.063177|4.693946|3.586610|27.758986|6.863815|5.729941|5.646982|8.907284|17.756641|8.920507|5.632330|4.943907|53.919646|0.037309|0.036728|0.040294|0.043113|0.037336|0.040269|0.036703|0.044063|0.063603|0.061659|0.062669|0.075026|0.065065|0.065406|0.079900|0.092606|0.112862|0.103523|0.214554|0.500000| |1.189473|1.242668|1.166325|1.834715|1.473896|2.666809|1.601871|2.757145|2.431387|2.674958|2.255261|4.104602|2.523458|0.064987|2.551512|2.807668|3.558654|4.670473|3.042948|27.763043|5.737765|6.885122|5.646971|4.944081|5.632485|8.921659|17.755545|8.905901|53.935777|0.032338|0.031292|0.034352|0.035108|0.031731|0.033123|0.030718|0.037094|0.050485|0.052626|0.062204|0.074047|0.071161|0.076297|0.102752|0.112096|0.091306|0.079663|0.107435|0.124148|0.500000| |1.283056|1.347056|1.265611|2.020557|1.625715|2.893403|1.814212|3.167915|2.765700|3.153966|2.683964|4.680036|3.221803|0.084307|3.250629|3.874638|5.550124|7.175645|4.036867|47.208144|8.188408|13.298935|8.915992|5.636345|4.944325|5.664945|8.925125|17.758328|31.635686|0.035128|0.033458|0.036955|0.037701|0.034669|0.036011|0.033035|0.041290|0.056255|0.063083|0.077071|0.090245|0.099102|0.101617|0.177695|0.163953|0.113876|0.102883|0.124115|0.107433|0.214377|0.500000| 2103.707032 -10780.491563 3879.246891 -217.257547 -5014.795187 2908.584796 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