Version2.0 2020-07-30T06:27:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@@]2(C(=O)N(C(=O)N2)CC(=O)N[C@@H](C)c3ccc(cc3)Cl)C C04305245 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@@]2(C(=O)N(C(=O)N2)CC(=O)N[C@@H](C)c3ccc(cc3)Cl)C C01[X(C21H22Cl1N3O3)] 144 C1 468 O=C(CN1C(=O)N[C@](C1=O)(C)c1ccc(cc1)C)N[C@H](c1ccc(cc1)Cl)C O=C(CN1C(=O)N[C@](C1=O)(C)c1ccc(cc1)C)N[C@H](c1ccc(cc1)Cl)C C[C@H](NC(=O)CN1C(=O)N[C@@](C)(C1=O)c2ccc(C)cc2)c3ccc(Cl)cc3 InChIKey=XJHOWVHYEVGRFL-LHSJRXKWSA-N InChI=1S/C21H22ClN3O3/c1-13-4-8-16(9-5-13)21(3)19(27)25(20(28)24-21)12-18(26)23-14(2)15-6-10-17(22)11-7-15/h4-11,14H,12H2,1-3H3,(H,23,26)(H,24,28)/t14-,21+/m0/s1 InChI=1/C21H22ClN3O3/c1-13-4-8-16(9-5-13)21(3)19(27)25(20(28)24-21)12-18(26)23-14(2)15-6-10-17(22)11-7-15/h4-11,14H,12H2,1-3H3,(H,23,26)(H,24,28)/t14-,21+/m0/s1/f/h23-24H Cc1ccc(cc1)[C@@]2(C(=O)N(C(=O)N2)CC(=O)N[C@@H](C)c3ccc(cc3)Cl)C C01[X(C21H22Cl1N3O3)] 144 C01 468 O=C(CN1C(=O)N[C@](C1=O)(C)c1ccc(cc1)C)N[C@H](c1ccc(cc1)Cl)C O=C(N[C@H]([C]1[CH][CH][C]([CH][CH]1)Cl)C)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)[C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)[C]3[CH][CH][C](Cl)[CH][CH]3)C2=O InChIKey=XJHOWVHYEVGRFL-LHSJRXKWSA-N InChI=1S/C21H22ClN3O3/c1-13-4-8-16(9-5-13)21(3)19(27)25(20(28)24-21)12-18(26)23-14(2)15-6-10-17(22)11-7-15/h4-11,14H,12H2,1-3H3,(H,23,26)(H,24,28)/t14-,21+/m0/s1 InChI=1/C21H22ClN3O3/c1-13-4-8-16(9-5-13)21(3)19(27)25(20(28)24-21)12-18(26)23-14(2)15-6-10-17(22)11-7-15/h4-11,14H,12H2,1-3H3,(H,23,26)(H,24,28)/t14-,21+/m0/s1/f/h23-24H 2584.4022886505 -1655.5571608 1-A 20842.5193 105 363 468 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83121 -20.55481 -20.53770 -20.53717 -15.61730 -15.59539 -15.59464 -11.39058 -11.36985 -11.35889 -11.30949 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2359.68 2363.94 2372.15 2410.50 2436.97 2456.15 2546.35 2548.09 2602.84 2626.45 2805.71 2862.79 2947.95 4609.24 4628.75 4633.63 4684.41 4705.88 4707.65 4721.04 4730.56 4735.82 4759.67 4779.89 4785.95 4824.86 4831.49 4846.41 4851.54 4893.68 4895.43 4896.03 4896.93 5579.54 5584.51 0.431109 0.456341 0.457286 0.369912 -1655.126052 -1655.100819 -1655.099875 -1655.187249 2.930538D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE Cc1ccc(cc1)[C@@]2(C(=O)N(C(=O)N2)CC(=O)N[C@@H](C)c3ccc(cc3)Cl)C C04305245 RHF 6-31G(d) (6D,10F) C1 399.134969 |X|Y|Z| 42.532119 27.797106 135.132675 54.261566 21 6 7 18 3 |36.858105| |12.611123|36.858105| |7.535377|13.768499|36.858105| |5.000108|7.882524|13.709171|36.858105| |4.402391|6.763307|7.898571|13.765063|36.858105| |5.014322|7.881784|6.916579|7.990798|13.653325|36.858105| |7.549493|13.669579|8.014138|6.918893|7.898736|13.812287|36.858105| |3.252955|4.383540|4.980157|7.482721|12.455945|7.514337|5.000227|36.858105| |2.894048|3.722309|4.000006|5.298319|7.525177|6.109532|4.325622|12.418395|36.858105| |2.846559|3.585215|3.624497|4.442876|6.185251|6.065370|4.366047|7.799692|16.023695|73.516695| |2.552766|3.169540|3.520647|4.578765|5.528597|4.424156|3.455589|8.148072|13.916194|14.866508|53.358707| |2.522208|3.126698|3.642033|4.905223|5.443826|4.073674|3.266198|8.116277|8.340998|9.890828|18.668486|36.858105| |2.239234|2.688703|3.121613|3.979666|4.139252|3.265972|2.744140|5.443475|5.571414|7.515748|11.312276|15.986733|73.516695| |2.897586|3.735157|4.517906|6.736152|7.665568|5.041758|3.891527|13.099995|8.299793|9.789445|11.773960|14.035621|14.760897|53.358707| |2.200295|2.627694|2.834977|3.445555|3.970780|3.465079|2.850465|5.131844|7.729213|11.804980|18.093074|7.718820|11.876674|7.271661|36.858105| |1.955480|2.299361|2.444225|2.918878|3.375196|3.029120|2.511290|4.413455|5.962814|9.771525|10.632681|5.986345|9.943630|6.161039|12.460337|36.858105| |1.971418|2.331125|2.476042|2.984699|3.516089|3.142359|2.567158|4.806811|6.067847|9.720703|9.636262|5.996827|9.644326|6.597396|7.970120|15.869055|73.516695| |1.743230|2.005408|2.109122|2.444336|2.749370|2.535487|2.169440|3.374641|4.289774|7.456705|7.108580|4.344274|7.705559|4.709444|7.873914|14.155885|15.077286|53.358707| |1.571972|1.785462|1.860909|2.124396|2.373504|2.225987|1.930017|2.861349|3.429468|6.067234|5.291732|3.449270|6.183554|3.955099|4.997271|7.736808|12.066622|17.720129|36.858105| |1.605428|1.829002|1.890764|2.160324|2.452803|2.326308|2.000974|2.981064|3.565349|6.436903|5.252942|3.394295|5.892804|4.006392|4.707814|7.344200|13.264403|12.639780|17.622143|0.500000| |1.483766|1.677746|1.768108|2.018610|2.212211|2.044619|1.787271|2.663179|3.030310|5.169228|4.732764|3.317301|6.234148|3.818113|4.186370|5.956351|10.313587|10.481172|12.448744|0.248718|36.858105| |1.453381|1.627421|1.678356|1.878749|2.074807|1.983535|1.753396|2.410590|2.861336|5.203889|4.298562|2.802066|5.017634|3.291787|3.985456|5.183615|8.039213|10.668212|12.535248|0.249274|7.474223|36.858105| |1.414853|1.574362|1.601775|1.774001|1.970657|1.923102|1.710329|2.254364|2.659772|4.981316|3.830650|2.481556|4.347111|3.001603|3.410683|4.237472|6.915399|7.571155|7.551897|0.206189|5.209698|13.724523|36.858105| |1.315341|1.447008|1.464511|1.600783|1.757992|1.730224|1.562776|1.966701|2.285545|4.291597|3.265044|2.139621|3.764024|2.619602|2.847147|3.316687|5.426224|5.633702|5.003930|0.133956|3.950995|7.878955|13.748085|36.858105| |1.259491|1.378910|1.403081|1.528066|1.656372|1.618822|1.473435|1.839034|2.121170|3.924972|3.081162|2.044278|3.652336|2.486676|2.697017|3.050473|4.905006|5.215198|4.429152|0.111508|3.723436|6.848959|7.982163|13.794825|36.858105| |1.284838|1.412132|1.451535|1.590801|1.713594|1.651489|1.498420|1.916753|2.214208|4.022327|3.301592|2.207494|4.014562|2.638518|2.948312|3.341202|5.243492|5.943144|4.990010|0.116552|4.318769|7.877603|6.889414|7.927799|13.773099|36.858105| |1.376757|1.529324|1.584197|1.759631|1.908099|1.816424|1.626734|2.179267|2.548022|4.572369|3.886297|2.586620|4.740269|3.028213|3.583245|4.283684|6.546116|8.355592|7.496189|0.155554|6.145111|13.687775|7.986799|6.886843|7.979785|13.767796|36.858105| |1.154260|1.249319|1.264301|1.359723|1.460045|1.438532|1.327758|1.591335|1.805533|3.345643|2.589177|1.737714|3.101976|2.146850|2.203690|2.402677|3.928574|3.891559|3.151918|0.081949|2.797013|4.210555|4.770411|7.037070|10.930054|7.036827|4.771751|448.794386| |2.900683|3.728760|3.988900|5.252923|7.487154|6.148794|4.346871|12.391804|7.636485|11.096781|7.692760|5.705715|7.766340|10.523585|4.186824|4.077460|8.580593|4.331249|2.837367|0.084867|2.670809|2.372191|2.253630|1.954396|1.802613|1.857261|2.108177|12.521935|36.858105| |17.541935|8.841633|5.889046|4.295821|3.951030|4.587978|6.683838|3.015024|2.667877|4.702311|3.192459|2.323507|3.685573|3.637891|2.036929|1.843618|3.336363|2.245226|1.503586|0.042890|1.423287|1.391735|1.362156|1.267927|1.210311|1.229367|1.314473|8.926672|2.800877|0.500000| |17.545767|8.842120|5.857767|4.283779|3.948852|4.602565|6.737448|3.009987|2.788863|4.985807|3.359577|2.389695|3.786434|3.642778|2.164790|1.916497|3.400641|2.345181|1.551969|0.043953|1.454450|1.447401|1.415235|1.322605|1.267824|1.289321|1.374337|9.365788|2.676704|0.302292|0.500000| |17.579496|8.837382|7.224886|4.734158|3.941253|4.167048|5.566491|3.004129|2.668128|4.587108|3.290914|2.434691|3.902478|3.784699|2.094490|1.860146|3.322478|2.268369|1.504290|0.042414|1.431573|1.392457|1.348821|1.257047|1.210773|1.240557|1.328090|8.929575|2.666780|0.301779|0.301750|0.500000| |6.968522|8.930199|17.702874|8.942898|5.641973|4.973620|5.671059|4.074818|3.380937|5.451504|4.238370|3.294537|5.201960|5.392737|2.570891|2.230929|3.995136|2.656717|1.732184|0.048544|1.662523|1.571538|1.495754|1.375629|1.327123|1.377291|1.497186|9.652970|3.368104|0.152316|0.151140|0.221233|0.500000| |4.092109|5.641085|8.952160|17.756129|8.922725|5.662575|4.979223|6.919183|4.980260|7.162032|6.397631|5.517315|8.146551|10.590129|3.519328|2.972087|5.387332|3.384611|2.154333|0.060231|2.079234|1.892835|1.766102|1.591128|1.528895|1.606166|1.785669|10.896782|4.901380|0.099699|0.099448|0.113134|0.217646|0.500000| |4.102024|5.635334|4.977594|5.666667|8.884996|17.749471|8.981112|6.981733|6.410806|12.752222|6.023609|3.891166|5.564700|6.257731|3.564998|3.197010|5.960618|3.635990|2.359340|0.069542|2.133326|2.101492|2.061256|1.844714|1.705915|1.725362|1.898612|12.118062|6.445140|0.108233|0.108890|0.096072|0.107924|0.124188|0.500000| |7.007592|8.899233|5.675093|4.974166|5.636264|8.973992|17.694834|4.090149|3.742645|7.022683|4.127207|2.826759|4.298996|4.430834|2.590315|2.322769|4.214923|2.774619|1.834273|0.053059|1.690470|1.685612|1.663233|1.530252|1.438474|1.450796|1.562536|10.474501|3.764657|0.188988|0.192171|0.140440|0.124325|0.107941|0.218033|0.500000| |2.775705|3.504859|4.289149|6.136708|6.323562|4.395321|3.551047|8.830062|5.892387|7.745750|8.320991|9.406766|13.129213|26.050333|4.327091|3.902149|7.586195|4.209260|2.681620|0.075499|2.662667|2.242654|2.048855|1.798356|1.712993|1.817574|2.076193|11.947258|6.986824|0.072037|0.070320|0.075034|0.107895|0.208941|0.110987|0.083330|0.500000| |2.092367|2.463575|2.695100|3.231417|3.536926|3.063762|2.599612|4.351235|5.756380|8.817750|12.621899|7.207082|12.977652|6.618088|17.623554|8.845181|10.895863|9.682485|4.647804|0.115692|4.115889|3.828874|3.196734|2.726765|2.662233|2.988974|3.636034|17.580965|3.564159|0.053603|0.057222|0.056087|0.069323|0.094188|0.085393|0.065627|0.113357|0.500000| |2.235193|2.651629|2.790804|3.303113|3.839803|3.512830|2.918469|4.653183|7.222360|12.964176|12.637804|5.734430|8.817933|6.107360|17.613222|8.868398|11.081023|9.504760|4.637934|0.123323|3.720274|3.964523|3.514002|2.974678|2.801823|3.008352|3.565010|18.461021|3.832480|0.057316|0.061996|0.058622|0.069933|0.090993|0.102230|0.074716|0.102405|0.300433|0.500000| |1.721257|1.966510|2.065306|2.367713|2.625682|2.435536|2.112386|3.127076|3.976701|6.998797|6.620354|4.025950|7.221463|4.373934|7.564123|9.404317|10.864740|26.068433|8.970527|0.184969|6.114950|7.541753|5.372826|4.226876|4.087219|4.820733|6.756868|24.417842|2.875368|0.045018|0.047583|0.045846|0.053381|0.066908|0.070707|0.055281|0.079643|0.209764|0.203926|0.500000| |1.444000|1.625097|1.722201|1.957687|2.111934|1.941768|1.713055|2.506719|2.835175|4.794435|4.518043|3.218592|6.241281|3.661005|4.034531|5.287686|8.618606|9.406494|8.753832|0.173913|17.568061|6.700114|4.606675|3.715119|3.711178|4.560637|6.603449|22.629258|2.457113|0.038335|0.039377|0.038924|0.045325|0.056469|0.055655|0.044920|0.071151|0.116334|0.099512|0.170143|0.500000| |1.386636|1.555271|1.627664|1.838415|2.007893|1.878238|1.656568|2.378603|2.653767|4.590238|4.010935|2.832984|5.264571|3.366191|3.420472|4.585929|8.281798|7.606196|8.816624|0.213792|17.557231|6.840484|5.232447|4.046826|3.771588|4.242444|5.676792|22.920728|2.430848|0.037161|0.037781|0.037168|0.042633|0.052346|0.054592|0.043836|0.065988|0.092820|0.086931|0.131254|0.300810|0.500000| |1.554425|1.771389|1.882215|2.175389|2.391439|2.177910|1.885786|2.945267|3.291172|5.467832|5.185717|3.755358|7.127137|4.299909|4.411061|6.426293|12.328632|9.550524|8.857006|0.217445|17.601322|5.485598|4.233211|3.310542|3.101180|3.491757|4.629185|19.468773|2.992940|0.041446|0.042028|0.041674|0.049057|0.062689|0.062897|0.049177|0.084060|0.118939|0.104706|0.150557|0.301304|0.300513|0.500000| |1.458698|1.628513|1.647168|1.827339|2.054326|2.021826|1.786692|2.362313|2.787823|5.300079|3.913661|2.519455|4.338900|3.090685|3.404217|4.297519|7.334009|7.166680|7.018548|0.229344|4.880309|8.917415|17.716152|8.961897|5.676100|4.960505|5.662496|31.644618|2.407752|0.039168|0.040468|0.038428|0.042477|0.050181|0.060926|0.048435|0.058553|0.086115|0.097563|0.134074|0.114912|0.137566|0.116007|0.500000| |1.281266|1.402242|1.408440|1.528745|1.680551|1.672278|1.519235|1.861248|2.144532|4.067681|3.005538|1.973815|3.443600|2.453212|2.561134|2.930194|4.896539|4.749288|4.084964|0.114629|3.332698|5.619672|8.895803|17.747586|8.931034|5.645609|4.961550|53.758217|1.864684|0.034443|0.035872|0.033936|0.036730|0.041967|0.049748|0.041623|0.046908|0.067617|0.074836|0.097848|0.086532|0.095786|0.080204|0.215783|0.500000| |1.232213|1.347027|1.387860|1.513081|1.613006|1.551261|1.418285|1.787415|2.042163|3.681262|3.055512|2.070016|3.800205|2.480288|2.693721|2.959235|4.662472|5.083003|4.070405|0.096295|3.738492|5.617326|4.962805|5.646917|8.925839|17.746521|8.901785|53.796906|1.721235|0.032716|0.034378|0.033194|0.036795|0.042596|0.044682|0.038128|0.047687|0.077372|0.076047|0.115617|0.113514|0.101868|0.086284|0.107691|0.124284|0.500000| |1.385357|1.541132|1.611745|1.797434|1.930604|1.814367|1.625478|2.211815|2.566470|4.507466|4.013826|2.722644|5.115670|3.138794|3.720930|4.373027|6.591618|8.451236|6.920991|0.140037|6.520813|8.880813|5.657719|4.959013|5.678927|8.986937|17.712122|31.682741|2.116432|0.036628|0.038298|0.037305|0.042509|0.051175|0.052153|0.043083|0.059984|0.109200|0.099877|0.194616|0.224997|0.157928|0.137019|0.124091|0.107667|0.216489|0.500000| |2.952382|3.766297|4.103619|5.323347|6.823249|5.573506|4.218890|8.829322|5.538254|8.310213|6.171347|4.922653|7.086145|9.409119|3.489628|3.406909|7.035601|3.750619|2.505533|0.074202|2.418049|2.123177|2.019515|1.772333|1.647447|1.698539|1.912259|11.561947|17.559928|0.080314|0.074101|0.076151|0.097536|0.140570|0.151704|0.101051|0.199955|0.085923|0.088893|0.069899|0.062411|0.061860|0.075304|0.059550|0.047135|0.044056|0.053589|0.500000| |2.498274|3.096752|3.313871|4.219911|5.473864|4.655842|3.517101|8.797705|7.093744|10.383789|7.950436|5.944870|8.320592|9.677557|4.505652|4.729473|10.829502|4.892837|3.240881|0.098527|3.075617|2.626580|2.471430|2.106818|1.930548|1.996723|2.298793|13.244684|17.575424|0.067133|0.064920|0.064669|0.080324|0.114801|0.137967|0.087183|0.182971|0.105267|0.110833|0.087601|0.077103|0.077284|0.098172|0.073813|0.055468|0.051044|0.064122|0.299285|0.500000| 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