Version2.1 2020-12-28T19:41:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 28-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CNC(=S)N1[C@@H](CC(=N1)[C@H]2C(=c3cc(ccc3=[NH+]C2=O)Cl)c4ccccc4)c5ccccc5 C39365045 RHF 6-31G(d) (6D,7F) CNC(=S)N1[C@@H](CC(=N1)[C@H]2C(=c3cc(ccc3=[NH+]C2=O)Cl)c4ccccc4)c5ccccc5 C01[X(C26H22Cl1N4O1S1)] 159 C1 547 CNC(=S)N1N=C(C[C@H]1c1ccccc1)[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl CNC(=S)N1N=C(C[C@H]1c1ccccc1)[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl CNC(=S)N1N=C(C[C@H]1c2ccccc2)[C@@H]3C(=O)[NH+]=C4C=CC(=CC4=C3c5ccccc5)Cl InChIKey=SLRHIIAMBIXVPZ-UPVQGACJSA-O InChI=1S/C26H21ClN4OS/c1-28-26(33)31-22(16-8-4-2-5-9-16)15-21(30-31)24-23(17-10-6-3-7-11-17)19-14-18(27)12-13-20(19)29-25(24)32/h2-14,22,24H,15H2,1H3,(H,28,33)/p+1/t22-,24-/m0/s1 InChI=1/C26H21ClN4OS/c1-28-26(33)31-22(16-8-4-2-5-9-16)15-21(30-31)24-23(17-10-6-3-7-11-17)19-14-18(27)12-13-20(19)29-25(24)32/h2-14,22,24H,15H2,1H3,(H,28,33)/p+1/t22-,24-/m0/s1/fC26H22ClN4OS/h28-29H/q+1 CNC(=S)N1[C@@H](CC(=N1)[C@H]2C(=c3cc(ccc3=[NH+]C2=O)Cl)c4ccccc4)c5ccccc5 C01[X(C26H22Cl1N4O1S1)] 159 C01 547 CNC(=S)N1N=C(C[C@H]1c1ccccc1)[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl C[NH][C](S)N1N=C(C[C@H]1[C]1[CH][CH][CH][CH][CH]1)[C@@H]1C(=O)N[C]2[C]([C]1[C]1[CH][CH][CH][CH][CH]1)[CH]=[C]([CH][CH]2)Cl CN[C](S)N1N=C(C[C@H]1[C]2[CH][CH][CH][CH][CH]2)[C@H]3[C]([C]4[CH][CH][CH][CH][CH]4)[C]5C=C(Cl)[CH][CH][C]5NC3=O InChIKey=CWUMBBHOJDWVKY-UPVQGACJSA-N InChI=1S/C26H23ClN4OS/c1-28-26(33)31-22(16-8-4-2-5-9-16)15-21(30-31)24-23(17-10-6-3-7-11-17)19-14-18(27)12-13-20(19)29-25(24)32/h2-14,22,24,28,33H,15H2,1H3,(H,29,32)/t22-,24-/m0/s1 InChI=1/C26H23ClN4OS/c1-28-26(33)31-22(16-8-4-2-5-9-16)15-21(30-31)24-23(17-10-6-3-7-11-17)19-14-18(27)12-13-20(19)29-25(24)32/h2-14,22,24,28,33H,15H2,1H3,(H,29,32)/t22-,24-/m0/s1/f/h29H 3631.4689998048 -2146.8074224 1-A 16324.5837 123 424 547 |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|A|A|A|A| -104.95742 -91.94736 -20.70471 -15.78711 -15.74775 -15.73243 -15.68536 -11.52690 -11.50913 -11.49659 -11.45307 -11.45009 -11.44331 -11.43300 -11.43085 -11.42695 -11.42593 -11.40724 -11.40165 -11.38757 -11.38514 -11.38012 -11.37280 -11.36774 -11.36688 -11.35674 -11.33744 -11.31430 -11.30461 -11.30031 -11.30007 -11.29715 -11.29591 -10.69050 -8.95892 -8.15993 -8.15631 -8.15623 -6.64238 -6.63926 -6.63836 -1.57979 -1.50674 -1.46346 -1.37253 -1.35375 -1.32896 -1.28858 -1.27178 -1.25298 -1.23086 -1.20060 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|2.358159|3.700487|2.819845|17.647572|4.308728|3.147893|0.088887|3.752516|4.022082|4.864456|4.369200|0.133345|5.077571|3.949580|3.782089|3.002758|2.592900|2.624935|3.118652|4.018903|0.071227|3.289966|5.189636|21.448426|7.911998|6.857304|7.918353|13.734411|36.858105| |2.530018|4.088145|3.099435|18.602170|4.926542|3.540673|0.095859|4.477486|5.179395|5.933416|6.241651|0.196152|7.673249|5.246872|4.644297|3.506783|3.036867|3.156124|3.947965|5.089158|0.087269|4.292936|6.501804|23.626646|13.631000|7.890534|6.858519|7.944045|13.787522|36.858105| |3.398679|5.837333|5.786077|38.323955|10.364299|12.564814|0.248063|7.445309|5.531095|7.549631|3.947312|0.103162|3.231122|2.829468|2.400017|2.152120|2.167837|2.433459|2.834151|4.339447|0.083385|3.735968|6.852301|14.750346|3.021499|2.862515|2.584799|2.454735|2.549064|2.827924|36.858105| |2.939042|4.738586|4.514384|34.522250|7.076168|7.593952|0.204819|5.388227|4.078683|5.492228|3.151866|0.085264|2.675057|2.369146|2.065439|1.871408|1.875074|2.068129|2.355647|3.540112|0.068889|2.986529|5.529566|13.110174|2.581957|2.481351|2.316066|2.239683|2.309999|2.485348|13.747064|36.858105| |2.577251|4.003598|3.591741|27.478978|5.373675|5.026453|0.133416|4.052406|3.292277|4.444066|2.692256|0.073155|2.309312|2.094665|1.844084|1.698226|1.721448|1.898592|2.122375|3.203954|0.063721|2.652109|5.012331|11.994186|2.207469|2.119778|1.987105|1.930905|1.994258|2.136865|7.915415|13.740111|36.858105| |2.530427|3.919637|3.393612|24.602957|5.084599|4.431730|0.111037|3.749995|3.208100|4.360786|2.681986|0.071993|2.284435|2.109651|1.846654|1.718456|1.770320|1.975317|2.191175|3.362770|0.068186|2.753116|5.304747|12.066558|2.130412|2.029938|1.877182|1.813166|1.881513|2.042543|6.843850|7.937118|13.769605|36.858105| |2.808270|4.479857|3.848312|25.892522|5.978385|5.007970|0.116633|4.274838|3.786933|5.202276|3.122543|0.081802|2.602038|2.415233|2.074117|1.928203|2.010685|2.286655|2.560726|4.025790|0.082189|3.307172|6.439533|13.308738|2.357298|2.222804|2.011383|1.920998|2.003228|2.219432|7.912894|6.886549|7.951746|13.735454|36.858105| |3.292521|5.583728|5.049640|31.481606|8.646895|7.519901|0.155729|5.944358|5.153374|7.156292|3.912487|0.099909|3.161621|2.865028|2.404279|2.192720|2.267224|2.601058|3.003498|4.760085|0.094240|4.034617|7.664244|14.878849|2.829959|2.649792|2.353706|2.223575|2.323441|2.617284|13.703109|7.959508|6.887442|7.937878|13.774535|36.858105| |17.634983|12.377955|6.825850|45.084347|6.387310|3.617400|0.101617|3.035285|3.317909|5.668106|2.801072|0.069319|2.945058|2.890113|2.808491|2.624437|2.513182|2.545761|2.712702|3.510739|0.066490|2.552287|4.119441|19.159525|2.951902|3.406236|3.138778|2.619205|2.394081|2.510176|3.168225|2.820210|2.460193|2.365722|2.561362|2.972537|0.500000| |17.619060|12.343015|6.815086|44.364475|6.418358|3.631832|0.097492|2.984785|3.244264|5.574874|2.728034|0.067038|2.754566|2.749208|2.598282|2.482387|2.483358|2.586071|2.718763|3.621081|0.070200|2.603657|4.275548|17.816883|2.631634|2.868654|2.590757|2.236425|2.117241|2.264470|3.412256|2.999174|2.684003|2.661869|2.940933|3.367131|0.301454|0.500000| |17.609803|12.611613|5.763826|32.765205|5.991694|3.314097|0.088159|2.909582|3.350897|5.835228|2.933772|0.070850|3.133052|3.253784|3.181749|3.076086|3.026979|3.056944|3.155485|3.991179|0.076166|2.770235|4.403548|22.043725|2.979794|3.356849|2.949831|2.459644|2.297934|2.477119|2.972818|2.578438|2.299767|2.291041|2.556038|2.953249|0.299954|0.299719|0.500000| |9.024630|26.109850|9.539706|38.258981|10.791721|4.908504|0.120997|4.299411|5.496418|11.661793|4.413250|0.099981|4.578590|4.560383|4.000172|3.597389|3.559915|3.865618|4.394042|5.692266|0.103610|4.039719|6.154564|23.536764|4.072341|4.378279|3.538284|2.934078|2.833353|3.218861|4.077619|3.253441|2.782608|2.777999|3.242470|4.061512|0.185257|0.189615|0.234629|0.500000| |2.811631|4.841002|4.258378|25.533919|8.263132|8.647905|0.181115|17.601257|8.850531|8.416861|6.394925|0.184611|4.406778|3.537207|2.840107|2.451649|2.441748|2.799066|3.470472|5.576367|0.102414|5.605394|10.738023|16.348535|3.999259|3.412243|2.997856|2.958892|3.309962|3.923350|7.363128|5.483292|4.316196|4.102173|4.734182|6.428783|0.073703|0.074522|0.072037|0.102081|0.500000| |2.926336|5.040732|4.491690|27.299114|8.495414|8.624785|0.224596|17.547677|8.906374|8.582808|6.299441|0.190061|4.869306|3.667453|3.025363|2.534913|2.422676|2.678540|3.315707|4.916570|0.087853|4.637360|7.907569|17.133018|5.021695|4.294945|3.862612|3.892560|4.397344|5.123872|5.702468|4.710689|3.611635|3.258394|3.536749|4.547123|0.079321|0.075378|0.074410|0.104141|0.301485|0.500000| |2.866990|4.415127|2.951979|17.129743|4.280147|2.731793|0.072120|3.026221|3.825659|5.307637|4.520184|0.112056|7.015368|8.768246|17.804161|9.081762|5.652806|4.914740|5.548936|5.659786|0.097346|3.829933|5.522629|53.891252|7.178148|7.426042|5.412102|4.422691|4.365535|5.200376|2.308732|2.012278|1.788015|1.768680|1.959748|2.266074|0.077269|0.069313|0.084351|0.102694|0.075831|0.083973|0.500000| |2.533320|3.685769|2.384148|14.099318|3.351563|2.141875|0.055024|2.263045|2.751505|3.959605|3.111964|0.076305|3.631115|4.928420|5.681879|8.841911|17.736705|9.028812|5.656079|5.787898|0.115187|3.309879|5.049742|54.069066|3.067383|2.991838|2.519508|2.249193|2.278975|2.603589|1.968045|1.722875|1.598638|1.650264|1.862241|2.066333|0.064721|0.064617|0.078285|0.086948|0.060164|0.059382|0.124770|0.500000| |2.652334|4.054016|2.683748|15.488703|3.935834|2.520511|0.062615|2.711865|3.380650|4.789648|3.925631|0.093067|4.163198|5.558250|4.909661|5.592732|8.990841|17.743743|8.862965|9.945770|0.225117|4.774507|7.193961|31.647075|3.216712|2.953858|2.440919|2.217904|2.320048|2.742972|2.358811|2.014375|1.876223|1.979884|2.304880|2.575289|0.066007|0.068927|0.079449|0.097771|0.073857|0.068743|0.106918|0.217426|0.500000| |3.991341|6.506921|4.323295|23.904165|6.118219|3.660350|0.098959|3.870137|4.965834|7.545745|4.914952|0.118172|7.030006|6.369437|6.643126|4.849993|3.900561|3.798784|4.509274|5.178764|0.089093|3.798260|5.552114|32.211524|8.868697|17.736894|8.947789|5.653425|4.946031|5.620599|2.887470|2.479281|2.126669|2.053653|2.268054|2.709978|0.110906|0.091179|0.112683|0.148220|0.090400|0.108249|0.214615|0.091244|0.088306|0.500000| |3.097636|4.625277|3.312423|20.858262|4.530483|3.001304|0.087027|3.111996|3.462354|4.889840|3.364026|0.089578|4.122876|3.673781|3.924595|3.232159|2.693197|2.590714|2.913039|3.568909|0.064230|2.706754|4.221107|24.548752|5.637250|8.948571|17.741178|8.903809|5.637383|4.946684|2.427583|2.202237|1.901319|1.793163|1.908205|2.211911|0.092440|0.073715|0.084749|0.095555|0.074255|0.093088|0.131241|0.066716|0.063227|0.216321|0.500000| |2.315441|3.484076|2.627001|17.192684|3.774939|2.716872|0.079664|2.966986|3.092610|4.026629|3.117744|0.089619|3.579215|3.062147|3.125800|2.611498|2.246216|2.209498|2.503615|3.189378|0.057962|2.509469|4.031085|19.833181|4.947512|5.652822|8.918754|17.735034|8.919791|5.653118|2.240654|2.085836|1.813738|1.695122|1.774426|2.026129|0.067538|0.057569|0.062573|0.071921|0.072793|0.093859|0.101571|0.056185|0.054906|0.124387|0.214850|0.500000| |2.098443|3.249462|2.495554|15.995540|3.797239|2.852086|0.081000|3.392578|3.483569|4.186481|3.777141|0.118729|4.131996|3.338792|3.200118|2.630381|2.315818|2.351253|2.748328|3.611070|0.065102|2.968439|4.817610|19.116795|5.636599|4.945751|5.637143|8.904416|17.740732|8.946425|2.369594|2.187178|1.908041|1.796284|1.892377|2.163392|0.059190|0.053062|0.056719|0.068563|0.085682|0.111159|0.100117|0.057307|0.058610|0.107437|0.123998|0.214879|0.500000| |2.319226|3.735998|2.853808|17.269351|4.602215|3.409522|0.090655|4.477765|5.043061|5.525609|6.587865|0.238146|7.048922|4.958461|4.224800|3.293090|2.945631|3.132544|3.947210|5.300151|0.091322|4.647712|7.189917|22.038404|8.838020|5.611479|4.945171|5.659288|8.971961|17.723741|2.798707|2.464793|2.141328|2.062540|2.245600|2.627309|0.063245|0.058551|0.063121|0.081920|0.114397|0.141285|0.124793|0.070464|0.076657|0.123399|0.107428|0.124541|0.217141|0.500000| |2.856973|4.539500|4.337939|35.243274|6.591067|7.058324|0.227192|5.113070|3.833144|5.136497|2.991114|0.082079|2.595110|2.278711|2.012261|1.814477|1.794416|1.953327|2.220744|3.275559|0.063196|2.752194|5.011795|12.838127|2.580211|2.511117|2.393676|2.335201|2.387828|2.516575|8.919024|17.713449|8.928213|5.650580|4.958967|5.652271|0.078145|0.080061|0.069352|0.085512|0.137859|0.133551|0.055164|0.045824|0.052420|0.069024|0.063525|0.060964|0.063088|0.068677|0.500000| |2.329587|3.531661|3.107432|24.494334|4.519599|4.103953|0.114285|3.431956|2.830716|3.812426|2.373206|0.065189|2.072544|1.888381|1.684690|1.558160|1.572796|1.717231|1.901634|2.836680|0.056519|2.325136|4.373171|11.131702|2.009308|1.943134|1.848545|1.810715|1.862074|1.966226|5.641239|8.925583|17.725195|8.917941|5.649715|4.960156|0.062672|0.067463|0.058042|0.067985|0.100405|0.088287|0.045675|0.040797|0.047140|0.053935|0.049434|0.047739|0.049918|0.054699|0.215900|0.500000| |2.268163|3.429530|2.884327|21.073555|4.219107|3.545347|0.090925|3.114983|2.736860|3.719579|2.361059|0.063752|2.040918|1.908135|1.688229|1.586253|1.640608|1.821314|1.991790|3.039372|0.062326|2.449427|4.731629|11.235166|1.908444|1.823646|1.697607|1.646207|1.705957|1.839767|4.937429|5.644351|8.916783|17.724760|8.907165|5.646377|0.059152|0.066634|0.057706|0.067819|0.094327|0.076998|0.044938|0.042827|0.051089|0.051251|0.045242|0.043019|0.045524|0.051757|0.124239|0.214777|0.500000| |2.651720|4.155193|3.411562|22.546576|5.186584|4.084076|0.096454|3.677200|3.434454|4.740093|2.953781|0.076975|2.484098|2.356751|2.029124|1.911549|2.024026|2.319229|2.556774|4.056774|0.085029|3.249245|6.405196|13.186525|2.220253|2.089033|1.883116|1.795842|1.874798|2.083824|5.636791|4.959235|5.651398|8.909075|17.719712|8.931332|0.066609|0.077498|0.068345|0.085100|0.113007|0.085780|0.052801|0.052437|0.066058|0.059507|0.049698|0.046108|0.049270|0.058857|0.107630|0.124158|0.214737|0.500000| |3.514749|6.147661|5.285418|29.975233|9.395404|6.944285|0.140754|6.055126|5.971352|8.553599|4.528889|0.110636|3.586567|3.292822|2.695773|2.456945|2.577713|3.030257|3.553601|5.808815|0.115110|4.901750|9.196351|16.326277|3.079764|2.850530|2.468460|2.302654|2.414721|2.778871|8.885385|5.648387|4.958054|5.651692|8.951290|17.697737|0.085985|0.098320|0.089153|0.130343|0.177970|0.125363|0.069315|0.064651|0.083612|0.081961|0.064032|0.057649|0.061802|0.077546|0.124052|0.107621|0.124318|0.216383|0.500000| 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