Version2.0 2020-01-08T04:18:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 28-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1c2[nH]c3c(n2)ccc(c3Cl)NC(=O)c4ccc(cc4)N)NC(=O)c5ccc(cc5)N C13562982 RHF 6-31G(d) (6D,7F) c1cc(ccc1c2[nH]c3c(n2)ccc(c3Cl)NC(=O)c4ccc(cc4)N)NC(=O)c5ccc(cc5)N C01[X(C27H21Cl1N6O2)] 165 C1 586 Nc1ccc(cc1)C(=O)Nc1ccc(cc1)c1[nH]c2c(n1)ccc(c2Cl)NC(=O)c1ccc(cc1)N Nc1ccc(cc1)C(=O)Nc1ccc(cc1)c1[nH]c2c(n1)ccc(c2Cl)NC(=O)c1ccc(cc1)N Nc1ccc(cc1)C(=O)Nc2ccc(cc2)c3[nH]c4c(Cl)c(NC(=O)c5ccc(N)cc5)ccc4n3 InChIKey=IEMQSQXMNOJWMB-UHFFFAOYSA-N InChI=1S/C27H21ClN6O2/c28-23-21(33-27(36)17-3-9-19(30)10-4-17)13-14-22-24(23)34-25(32-22)15-5-11-20(12-6-15)31-26(35)16-1-7-18(29)8-2-16/h1-14H,29-30H2,(H,31,35)(H,32,34)(H,33,36) InChI=1/C27H21ClN6O2/c28-23-21(33-27(36)17-3-9-19(30)10-4-17)13-14-22-24(23)34-25(32-22)15-5-11-20(12-6-15)31-26(35)16-1-7-18(29)8-2-16/h1-14H,29-30H2,(H,31,35)(H,32,34)(H,33,36)/f/h31,33-34H c1cc(ccc1c2[nH]c3c(n2)ccc(c3Cl)NC(=O)c4ccc(cc4)N)NC(=O)c5ccc(cc5)N C01[X(C27H21Cl1N6O2)] 165 C01 586 Nc1ccc(cc1)C(=O)Nc1ccc(cc1)c1[nH]c2c(n1)ccc(c2Cl)NC(=O)c1ccc(cc1)N Nc1ccc(cc1)C(=O)Nc1ccc(cc1)c1[nH]c2c(n1)ccc(c2Cl)NC(=O)c1ccc(cc1)N Nc1ccc(cc1)C(=O)Nc2ccc(cc2)c3[nH]c4c(Cl)c(NC(=O)c5ccc(N)cc5)ccc4n3 InChIKey=IEMQSQXMNOJWMB-UHFFFAOYSA-N InChI=1S/C27H21ClN6O2/c28-23-21(33-27(36)17-3-9-19(30)10-4-17)13-14-22-24(23)34-25(32-22)15-5-11-20(12-6-15)31-26(35)16-1-7-18(29)8-2-16/h1-14H,29-30H2,(H,31,35)(H,32,34)(H,33,36) InChI=1/C27H21ClN6O2/c28-23-21(33-27(36)17-3-9-19(30)10-4-17)13-14-22-24(23)34-25(32-22)15-5-11-20(12-6-15)31-26(35)16-1-7-18(29)8-2-16/h1-14H,29-30H2,(H,31,35)(H,32,34)(H,33,36)/f/h31,33-34H 3337.4991652376 -1970.6514652 1-A 46630.9678 129 457 586 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|3.180200|2.620609|2.501065|2.811870|3.527022|3.895011|5.451451|7.392992|0.119640|7.950547|13.713269|10.286287|36.858105| |2.771666|2.318838|2.186503|2.387906|2.884158|3.215206|4.267912|6.357836|0.109413|6.959293|7.986918|6.972500|13.839772|36.858105| |2.852109|2.363506|2.174510|2.315469|2.763205|3.190677|4.216786|6.970855|0.124748|7.979166|6.816366|6.239903|7.829937|13.521518|36.858105| |3.477051|2.777177|2.483059|2.612213|3.161888|3.854626|5.337896|10.281294|0.182413|13.763366|7.847789|7.242101|6.796017|7.910624|13.724917|36.858105| |3.293056|2.685262|2.341971|2.369807|2.753804|3.369707|4.205656|8.108650|0.176608|7.047010|4.741945|5.247048|4.184722|4.706114|6.914467|10.884074|448.794386| |2.418382|2.057462|1.897260|1.990070|2.307645|2.618344|3.258146|5.276465|0.100447|5.200317|4.538802|4.668480|5.115518|7.730310|13.577884|7.934735|50.830687|53.358707| |2.088966|1.813668|1.694944|1.780322|2.035836|2.254288|2.722801|4.206567|0.080436|3.917554|3.683534|3.959020|4.325439|6.275892|7.641889|5.163814|35.511463|18.930666|36.858105| |2.017463|1.761240|1.664601|1.765083|2.020291|2.202949|2.652621|3.964484|0.074589|3.669065|3.664720|3.961783|4.546541|6.595839|6.566332|4.500668|29.579245|11.441301|15.876511|73.516695| |1.859927|1.639211|1.531008|1.589322|1.786287|1.967011|2.306929|3.552449|0.069871|3.136973|2.909230|3.273454|3.249054|4.237680|5.043721|3.987197|31.000754|10.727889|12.746989|14.390698|36.858105| |1.670646|1.490230|1.401290|1.452620|1.616787|1.759387|2.028453|3.057963|0.060238|2.633176|2.502088|2.885827|2.794719|3.491420|3.872875|3.185640|24.811865|7.113812|7.711274|12.071750|13.679223|36.858105| |1.520758|1.370539|1.290058|1.328279|1.462642|1.584402|1.796221|2.695036|0.053768|2.261585|2.141667|2.525671|2.338392|2.810274|3.098639|2.677433|21.655283|5.397550|5.074071|8.117272|7.893491|13.834642|36.858105| |1.507423|1.361543|1.276980|1.307406|1.434098|1.558288|1.756423|2.655188|0.053601|2.203084|2.055004|2.439653|2.201493|2.613697|2.941691|2.614700|21.952610|5.109763|4.431097|6.780983|6.787947|7.915037|13.644727|36.858105| |1.641482|1.471789|1.372418|1.404103|1.548178|1.696668|1.927736|2.959359|0.060035|2.473740|2.263603|2.660625|2.405018|2.888605|3.370038|3.007283|25.896627|6.072261|4.998712|7.136375|7.890145|6.897649|7.939452|13.667496|36.858105| |1.835236|1.623424|1.508937|1.553701|1.734889|1.917472|2.224431|3.462666|0.069496|2.987283|2.703741|3.093061|2.911596|3.646734|4.449080|3.791506|31.903148|8.930231|7.466904|9.413194|13.696887|7.981304|6.897451|7.912623|13.799368|36.858105| |1.374129|1.253107|1.178220|1.200638|1.305208|1.410251|1.567755|2.350249|0.047757|1.913386|1.792751|2.164936|1.898507|2.196859|2.432272|2.219388|18.819682|4.032978|3.351388|5.330341|4.544766|5.184950|7.882504|13.746276|7.885372|5.182205|53.358707| |5.134627|7.720166|13.584048|7.988911|5.203111|4.533172|3.358429|3.959737|0.081708|2.446740|2.467951|4.012760|2.121182|1.886049|1.874634|2.101383|16.147737|2.266785|1.506957|2.637119|1.376511|1.270518|1.178792|1.168956|1.249537|1.360584|1.478582|53.358707| |4.307509|6.257256|7.622253|5.148334|3.890371|3.655095|2.855891|3.513036|0.073943|2.193286|2.171836|3.421320|1.889939|1.711265|1.720475|1.924996|15.138017|2.109127|1.408024|2.454309|1.299126|1.204007|1.124341|1.118875|1.193541|1.290337|1.422788|18.944531|36.858105| |4.510098|6.611181|6.550804|4.458521|3.615655|3.614679|2.860508|3.615493|0.077695|2.236530|2.169717|3.369179|1.880251|1.718824|1.750530|1.976761|15.838516|2.154841|1.433261|2.483762|1.327315|1.228680|1.149352|1.146720|1.225131|1.322824|1.459262|11.462382|15.869775|73.516695| |3.239001|4.220176|5.037963|3.996493|3.135120|2.898638|2.368778|2.940165|0.061375|1.885174|1.883219|2.921934|1.672274|1.524972|1.525035|1.679990|13.209855|1.888187|1.273334|2.227845|1.182202|1.102719|1.034873|1.030081|1.093611|1.174746|1.316465|10.718203|12.752650|14.386179|36.858105| |2.789358|3.494625|3.869042|3.174924|2.619878|2.489096|2.091358|2.645343|0.055503|1.714054|1.700817|2.594988|1.524404|1.404707|1.411464|1.548064|12.302870|1.763382|1.195378|2.090353|1.116956|1.047008|0.986984|0.983114|1.039937|1.111027|1.261667|7.118647|7.711216|12.048510|13.678503|36.858105| |2.334394|2.809222|3.096725|2.675054|2.256771|2.134480|1.833492|2.330219|0.048641|1.532653|1.528110|2.309662|1.386280|1.283759|1.285881|1.396703|11.091561|1.616812|1.103356|1.934027|1.035397|0.974851|0.922217|0.918766|0.968579|1.030228|1.183330|5.398870|5.074539|8.108908|7.893803|13.836026|36.858105| |2.196562|2.604614|2.940306|2.625008|2.209346|2.052879|1.772230|2.237786|0.046372|1.482236|1.490514|2.256009|1.359587|1.256206|1.250591|1.350306|10.642750|1.572119|1.075545|1.890108|1.008704|0.950142|0.898828|0.895188|0.943380|1.003309|1.153197|5.106504|4.431414|6.778533|6.787187|7.914115|13.642586|36.858105| |2.397729|2.868771|3.368735|3.036632|2.493142|2.265413|1.931744|2.408051|0.049644|1.588690|1.608489|2.460654|1.461068|1.339772|1.327409|1.435151|11.214495|1.658502|1.131113|1.989500|1.055879|0.991040|0.934432|0.930164|0.982907|1.049482|1.194552|6.061797|4.999679|7.138266|7.889331|6.896795|7.938497|13.664057|36.858105| |2.900617|3.613493|4.446074|3.838283|3.012575|2.704800|2.241373|2.761473|0.057018|1.793854|1.814126|2.815496|1.625832|1.479261|1.467140|1.601160|12.473103|1.818082|1.231072|2.161255|1.142920|1.067296|1.002128|0.997198|1.057776|1.135344|1.275387|8.901811|7.469555|9.420004|13.697045|7.981874|6.898505|7.913066|13.801567|36.858105| |1.895290|2.190680|2.431845|2.228065|1.919847|1.792157|1.574833|2.001180|0.041369|1.340324|1.350169|2.024606|1.243437|1.155016|1.148289|1.230839|9.709018|1.451923|0.998870|1.758310|0.940513|0.889443|0.844088|0.840749|0.883243|0.935671|1.086524|4.031765|3.352237|5.329463|4.545659|5.186027|7.884435|13.757303|7.887474|5.183844|53.358707| |17.712702|9.035911|5.678004|4.985698|5.653569|8.880795|6.932075|9.639464|0.238829|4.714022|4.090203|6.455715|3.156338|2.829217|3.009223|3.782385|30.193735|3.495614|2.192321|3.715422|1.960783|1.751589|1.595508|1.588207|1.738403|1.946692|1.967487|5.673346|3.755540|7.299520|2.903267|2.580025|2.178563|2.033769|2.181887|2.586730|2.411685|0.500000| |8.932414|17.839752|8.910666|5.647557|4.953941|5.624396|4.104881|5.193179|0.115357|2.999039|2.825237|4.476821|2.345883|2.121328|2.190382|2.564564|20.571270|2.640375|1.717710|2.951162|1.570380|1.433019|1.326957|1.323916|1.429314|1.564815|1.667125|9.509401|6.831235|15.200491|4.463994|3.809822|2.993856|2.701314|2.909640|3.643395|3.074577|0.218777|0.500000| |4.983590|5.641534|8.884988|17.694366|8.979181|5.645583|4.149340|4.456149|0.086302|2.814557|3.034098|5.278842|2.596112|2.213279|2.119898|2.339475|17.003779|2.503876|1.665882|2.957045|1.492812|1.373400|1.259506|1.237703|1.322736|1.456719|1.552192|10.037987|4.828420|7.124124|4.037830|3.173215|2.729411|2.748233|3.255520|4.101954|3.182173|0.108048|0.124020|0.500000| |5.674149|4.947296|5.628764|8.948005|17.755512|8.933645|7.173721|6.469101|0.114486|4.095476|4.836089|10.051392|3.876552|3.069147|2.842556|3.163337|21.410156|3.204475|2.092550|3.735975|1.819597|1.649123|1.484685|1.447902|1.559090|1.753142|1.788651|5.745352|3.276882|5.394774|2.765424|2.345698|2.064357|2.047686|2.309236|2.725779|2.456309|0.124213|0.107591|0.216547|0.500000| |2.925854|2.472800|2.419519|2.767141|3.437946|3.601607|4.728239|5.982374|0.099916|5.644152|8.884877|9.118086|17.738161|8.939599|5.595467|4.913541|27.181636|5.645745|3.756945|7.302045|2.909140|2.577602|2.178932|2.039233|2.192905|2.601622|2.417339|2.822462|1.838650|3.218344|1.642034|1.495012|1.366573|1.348032|1.452437|1.609834|1.683190|0.078955|0.061363|0.072437|0.108564|0.500000| |2.408186|2.061483|1.966658|2.143581|2.536016|2.753504|3.481740|5.040329|0.089666|5.006531|5.675903|5.608511|8.976286|17.839695|8.929944|5.659725|31.291826|9.679796|6.939959|15.063533|4.540263|3.822785|3.011459|2.736016|2.969394|3.739495|3.107791|2.343531|1.570875|2.796808|1.414554|1.309191|1.204508|1.182348|1.257967|1.378853|1.487782|0.067901|0.052786|0.055966|0.075324|0.215771|0.500000| |2.416919|2.060043|1.879894|1.945824|2.235422|2.561082|3.135138|5.206851|0.102812|4.902134|4.060669|4.332441|4.271545|5.748780|9.374762|7.585691|61.630209|26.128957|9.474038|10.923950|7.651983|5.021026|4.003905|3.976420|4.970453|7.504859|4.266718|2.251534|1.550412|2.835374|1.386045|1.298378|1.189262|1.152923|1.212964|1.329538|1.448739|0.072373|0.054457|0.049761|0.062467|0.097901|0.145026|0.500000| |1.656278|1.479074|1.397557|1.455532|1.621907|1.754789|2.024195|3.012658|0.058776|2.599680|2.523128|2.913231|2.866766|3.570093|3.791480|3.084553|23.235992|6.598306|7.246231|13.551246|8.953909|17.750590|8.951988|5.636820|4.967513|5.674930|5.709060|1.725180|1.198390|2.168329|1.098841|1.043347|0.972126|0.948048|0.988892|1.064350|1.208652|0.047970|0.039391|0.038335|0.046187|0.074452|0.111525|0.123437|0.500000| |1.419522|1.287765|1.217249|1.252660|1.372041|1.476509|1.659527|2.462913|0.049119|2.044543|1.957925|2.336725|2.134947|2.516495|2.708616|2.370403|19.052783|4.521808|4.141749|7.024241|5.628025|8.947294|17.705398|8.890311|5.642528|4.963765|9.797737|1.521211|1.068299|1.939427|0.987170|0.944165|0.884682|0.862618|0.894905|0.956763|1.105387|0.041219|0.034692|0.033120|0.038716|0.055966|0.075146|0.092052|0.215819|0.500000| |1.606765|1.447507|1.347827|1.371984|1.504523|1.648454|1.855675|2.850627|0.058444|2.343400|2.131494|2.535804|2.227865|2.619503|3.048453|2.811445|24.882476|5.265225|4.070947|5.957857|5.628204|4.964055|5.640565|8.893177|17.707066|8.939477|9.789831|1.675740|1.180263|2.157500|1.083001|1.031044|0.961186|0.936224|0.974676|1.047751|1.193870|0.047353|0.039216|0.035901|0.041904|0.056538|0.073694|0.121692|0.107759|0.123934|0.500000| |1.971395|1.732274|1.601937|1.648092|1.848367|2.059342|2.404865|3.804117|0.076831|3.296250|2.915055|3.314012|3.085564|3.854014|4.894182|4.279360|37.148747|9.767960|6.805517|8.597742|8.863778|5.649392|4.965461|5.656416|9.022458|17.715346|5.729847|1.956554|1.360472|2.481908|1.233534|1.162367|1.074784|1.046776|1.097915|1.191794|1.325136|0.058330|0.046313|0.042728|0.051725|0.075423|0.106173|0.251035|0.124240|0.107720|0.218522|0.500000| |1.301071|1.191136|1.125110|1.148611|1.245635|1.337944|1.481882|2.201291|0.044553|1.787719|1.693980|2.056022|1.803088|2.072632|2.252768|2.048831|17.087181|3.671920|3.085779|5.061589|4.041547|4.833290|7.381009|9.408977|5.846782|4.314112|26.019057|1.416133|1.001265|1.821734|0.929366|0.891738|0.838326|0.818001|0.846701|0.901912|1.051134|0.037849|0.032323|0.030410|0.034927|0.047279|0.060353|0.077704|0.113864|0.219419|0.147527|0.099208|0.500000| |1.350101|1.234499|1.161000|1.180916|1.280348|1.381957|1.529731|2.292801|0.046792|1.854184|1.733329|2.103774|1.823272|2.093271|2.318494|2.139954|18.306729|3.800335|3.073028|4.872253|4.039677|4.314701|5.842077|9.405021|7.379059|4.826847|26.019986|1.459796|1.033508|1.884579|0.957544|0.917685|0.861525|0.840372|0.870670|0.928794|1.078389|0.039441|0.033573|0.031173|0.035756|0.047397|0.060031|0.082721|0.098917|0.147498|0.219298|0.114371|0.320515|0.500000| |4.306789|5.755659|9.395369|7.709157|4.954813|4.083873|3.122022|3.647187|0.074053|2.302595|2.365725|3.850721|2.061124|1.825882|1.794412|1.984982|15.085145|2.172903|1.454462|2.560290|1.327927|1.230056|1.141534|1.129404|1.203422|1.308662|1.429942|26.109489|9.459285|10.912035|7.637257|5.015166|4.000502|3.972818|4.964717|7.488827|4.264751|0.098601|0.143192|0.237109|0.117162|0.056669|0.046608|0.043817|0.034179|0.030131|0.032895|0.038296|0.028021|0.028807|0.500000| |2.862994|3.588808|3.786700|3.059083|2.573410|2.503487|2.110735|2.698084|0.057044|1.741609|1.712678|2.598956|1.531019|1.416670|1.432356|1.577796|12.646617|1.792711|1.213628|2.117220|1.135733|1.064869|1.004450|1.000910|1.058607|1.130263|1.284906|6.607665|7.243367|13.498591|8.952268|17.750038|8.953466|5.636633|4.967036|5.674782|5.710234|0.074761|0.112558|0.082805|0.063605|0.041490|0.036612|0.036780|0.029458|0.026689|0.029156|0.032827|0.025203|0.025940|0.123306|0.500000| |2.132465|2.519863|2.707113|2.363690|2.036466|1.950146|1.697665|2.177798|0.045550|1.440954|1.431764|2.144943|1.305465|1.216081|1.221262|1.322834|10.562211|1.543622|1.056803|1.851945|0.995553|0.940243|0.891977|0.888979|0.934930|0.991100|1.148001|4.524382|4.142003|7.015754|5.628375|8.948528|17.706662|8.890076|5.642144|4.964409|9.798809|0.056033|0.075065|0.066472|0.052047|0.035718|0.031782|0.031591|0.026046|0.023813|0.025788|0.028655|0.022611|0.023216|0.091992|0.215882|0.500000| |2.220754|2.598310|3.047734|2.847852|2.370148|2.136697|1.842972|2.294643|0.047056|1.526813|1.555118|2.372490|1.422236|1.304413|1.286689|1.382708|10.756012|1.610046|1.101406|1.941192|1.028739|0.966630|0.912026|0.907739|0.958402|1.022378|1.166620|5.254688|4.071682|5.960706|5.627791|4.963694|5.640153|8.892205|17.707887|8.939400|9.791053|0.056182|0.072094|0.086250|0.061957|0.039460|0.034145|0.032642|0.026804|0.024280|0.026404|0.029694|0.022997|0.023638|0.121570|0.107753|0.123928|0.500000| 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