Version2.1 2020-12-13T17:45:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Nc5cccc(Cn3c(c2ccc(Oc1cccnn1)cc2)ccc3c4ccccc4Cl)n5 620865 CHEMBL1092912 RHF 6-31G(d) (6D,7F) Nc5cccc(Cn3c(c2ccc(Oc1cccnn1)cc2)ccc3c4ccccc4Cl)n5 C01[X(C26H20Cl1N5O1)] 153 C1 539 Nc1cccc(n1)Cn1c(ccc1c1ccccc1Cl)c1ccc(cc1)Oc1cccnn1 Nc1cccc(n1)Cn1c(ccc1c1ccccc1Cl)c1ccc(cc1)Oc1cccnn1 Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5cccnn5)cc4)n1 InChIKey=IHGJFCQIUZBLLX-UHFFFAOYSA-N InChI=1S/C26H20ClN5O/c27-22-7-2-1-6-21(22)24-15-14-23(32(24)17-19-5-3-8-25(28)30-19)18-10-12-20(13-11-18)33-26-9-4-16-29-31-26/h1-16H,17H2,(H2,28,30) InChI=1/C26H20ClN5O/c27-22-7-2-1-6-21(22)24-15-14-23(32(24)17-19-5-3-8-25(28)30-19)18-10-12-20(13-11-18)33-26-9-4-16-29-31-26/h1-16H,17H2,(H2,28,30)/f/h28H2 Nc5cccc(Cn3c(c2ccc(Oc1cccnn1)cc2)ccc3c4ccccc4Cl)n5 C01[X(C26H20Cl1N5O1)] 153 C01 539 Nc1cccc(n1)Cn1c(ccc1c1ccccc1Cl)c1ccc(cc1)Oc1cccnn1 N[C]1[CH][CH][CH][C]([N]1)CN1C(=[CH][CH]=C1[C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH][CH][C]([CH][CH]1)O[C]1[CH]=[CH][CH][N][N]1 N[C]1[CH][CH][CH][C](Cn2c(ccc2[C]3[CH][CH][CH][CH][C]3Cl)[C]4[CH][CH][C]([CH][CH]4)O[C]5[N][N][CH]C=C5)[N]1 InChIKey=IHGJFCQIUZBLLX-UHFFFAOYSA-N InChI=1S/C26H20ClN5O/c27-22-7-2-1-6-21(22)24-15-14-23(32(24)17-19-5-3-8-25(28)30-19)18-10-12-20(13-11-18)33-26-9-4-16-29-31-26/h1-16H,17H2,(H2,28,30) InChI=1/C26H20ClN5O/c27-22-7-2-1-6-21(22)24-15-14-23(32(24)17-19-5-3-8-25(28)30-19)18-10-12-20(13-11-18)33-26-9-4-16-29-31-26/h1-16H,17H2,(H2,28,30)/f/h28H2 3331.5892798690 -1802.7675704 1-A 17832.0347 118 421 539 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.81577 -20.61525 -15.61794 -15.60260 -15.60065 -15.53883 -15.52877 -11.35509 -11.30009 -11.29482 -11.29269 -11.28170 -11.27791 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47 48 49 50 51 52 53 7 6 6 6 6 6 6 7 6 6 6 6 6 8 6 6 6 6 7 7 6 6 6 6 6 6 6 6 6 6 6 17 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6336.4937 28388.7919 31269.6471 0.99998 -0.00218 -0.00582 0.00220 0.99999 0.00338 0.00581 -0.00339 0.99998 1 0.01367 0.00305 0.00277 0.28482 0.06357 0.05772 19.33 35.20 40.43 55.40 61.97 72.57 79.64 93.03 102.78 105.71 156.61 162.90 240.79 241.63 256.87 289.05 333.00 341.46 363.08 403.17 453.32 496.68 518.28 546.02 578.12 594.00 611.12 631.61 640.52 667.80 677.94 690.86 710.60 729.72 738.01 781.52 842.16 869.84 881.61 886.40 906.84 974.78 981.64 984.76 997.47 1020.26 1037.64 1050.90 1071.27 1118.15 1139.00 1166.66 1174.62 1187.59 1190.99 1203.50 1222.96 1238.37 1258.06 1292.58 1320.77 1324.20 1346.83 1379.99 1394.89 1396.88 1407.57 1419.85 1428.79 1468.72 1513.26 1548.78 1554.37 1558.27 1560.53 1565.54 1567.95 1574.76 1609.88 1610.10 1613.91 1625.56 1634.90 1636.99 1646.56 1678.50 1686.92 1708.51 1727.02 1741.44 1742.98 1762.06 1790.62 1809.94 1827.05 1854.62 1869.49 1888.61 1926.75 1928.22 1932.31 1935.39 1942.42 1976.65 2012.29 2037.79 2064.70 2078.38 2110.03 2119.71 2189.46 2216.37 2225.92 2261.13 2273.65 2297.57 2329.92 2348.94 2353.16 2361.25 2367.90 2395.28 2457.98 2533.89 2538.31 2563.44 2566.38 2573.03 2591.31 2595.55 2609.34 2629.87 2635.01 4749.17 4820.77 4836.01 4841.21 4847.53 4859.32 4864.76 4867.51 4873.61 4877.59 4879.67 4892.52 4894.20 4896.23 4896.45 4918.89 4919.17 4943.20 5464.21 5638.75 0.441416 0.466476 0.467420 0.382278 -1802.326154 -1802.301095 -1802.300151 -1802.385292 2.855643D-04 MUNgauss RevisionA2.0 retrievium 13-Dec-2020 DUDE Nc5cccc(Cn3c(c2ccc(Oc1cccnn1)cc2)ccc3c4ccccc4Cl)n5 620865 CHEMBL1092912 RHF 6-31G(d) (6D,10F) C1 453.135638 |X|Y|Z| 118.757416 51.279733 33.152354 58.664263 31 6 7 8 26 4 1 |53.358707| |18.949235|36.858105| |10.727786|13.557897|36.858105| |7.116665|8.004719|13.893690|36.858105| |6.329138|6.977761|7.951844|13.667859|36.858105| |7.379495|8.335633|7.016864|8.044006|13.818254|36.858105| |5.534269|5.236069|4.502060|5.032116|7.528274|12.545923|36.858105| |4.848549|4.316737|3.789574|4.151915|5.645359|7.596987|13.038367|53.358707| |4.952352|4.146956|3.511222|3.608279|4.449452|5.847894|7.542255|18.818864|36.858105| |5.701780|4.467726|3.534633|3.404311|3.967480|5.362698|6.195168|10.255201|12.857360|36.858105| |6.372989|4.633350|3.619818|3.324125|3.634962|4.642557|4.662221|7.200618|7.673142|13.691348|36.858105| |6.491657|4.271849|3.317937|2.949549|3.105141|3.845280|3.771450|5.393509|5.063986|7.889106|13.785956|36.858105| |5.905421|3.892786|3.035408|2.725161|2.897767|3.609848|3.671777|5.030501|4.479212|6.872951|8.000972|13.806185|36.858105| |5.220455|3.320615|2.674743|2.385136|2.472865|2.959627|2.957145|3.980432|3.379675|4.584599|5.218695|7.953555|13.765698|73.516695| |5.710184|3.445001|2.774967|2.416757|2.442748|2.874721|2.769494|3.613738|2.955701|3.812346|4.315022|6.048667|8.039412|25.319422|36.858105| |4.533302|2.799574|2.353222|2.076565|2.081285|2.380599|2.307916|3.028367|2.440101|3.003604|3.323361|4.322826|5.259204|14.556213|13.526374|36.858105| |4.444324|2.710776|2.321054|2.031046|1.999646|2.244864|2.136874|2.765199|2.181211|2.606034|2.855631|3.535491|4.040614|9.555625|8.117962|14.059294|36.858105| |5.364370|3.141804|2.669721|2.280168|2.205332|2.467318|2.284589|2.898315|2.253920|2.674680|2.932520|3.558497|3.941313|8.544996|7.254862|8.067977|13.528964|36.858105| |7.254196|3.986985|3.234592|2.688316|2.592821|2.959668|2.680895|3.351038|2.607709|3.153227|3.492186|4.281754|4.717197|9.679419|8.401814|6.972408|8.028980|14.694459|53.358707| |7.682287|4.291485|3.328004|2.798601|2.778462|3.291204|3.039536|3.845299|3.078371|3.928334|4.450951|5.918550|7.016109|14.796704|14.708612|7.999871|6.992937|8.380851|19.594167|53.358707| |5.328873|3.765606|2.966304|2.751530|3.036470|3.884780|4.255959|5.755113|5.036551|7.891633|6.889043|7.930873|13.821409|14.257580|5.766747|4.238859|3.426944|3.379758|5.403534|7.329236|36.858105| |5.251704|3.996463|3.170508|3.042794|3.518676|4.697140|5.663597|8.122677|7.583943|13.708952|7.973299|6.884396|7.994774|9.303963|4.203411|3.281922|2.794672|2.826137|4.506226|5.718537|13.760265|36.858105| |4.131964|3.382519|3.019744|3.143892|3.741343|4.419580|5.256425|11.679719|14.004554|7.476041|5.982869|4.218254|3.667626|5.169753|2.555953|2.170316|1.951575|1.995970|3.077979|3.559964|3.928088|5.242647|36.858105| |3.731422|3.138010|2.934834|3.204751|3.918669|4.342569|5.259395|11.664919|8.498292|5.161956|4.288243|3.282491|2.957588|4.331602|2.201808|1.903167|1.742187|1.795019|2.748331|3.099906|3.189181|4.090498|13.440824|36.858105| |4.028983|3.527541|3.312275|3.760729|4.970530|5.583945|7.562133|18.778204|8.528089|5.201200|4.130899|3.216813|2.977159|4.355178|2.245768|1.930060|1.780083|1.855939|2.867191|3.217723|3.292751|4.294115|8.519558|14.034777|36.858105| |3.568508|3.136396|3.087876|3.659024|4.861963|4.887048|6.237520|10.280876|5.208058|3.799046|3.172783|2.617026|2.481759|3.749180|1.972158|1.723889|1.613059|1.688896|2.584326|2.836751|2.734755|3.386961|5.165217|7.461624|12.834851|36.858105| |3.244393|2.797267|2.728002|3.166488|4.090756|4.203516|5.578889|8.170825|4.364049|3.409711|2.818901|2.398567|2.346669|3.590318|1.890379|1.666337|1.561012|1.626504|2.469346|2.699223|2.643023|3.237448|4.185025|5.377380|7.664204|13.636018|36.858105| |2.881118|2.457860|2.457983|2.866572|3.554254|3.471007|4.208972|5.768265|3.324818|2.747133|2.353431|2.056064|2.024045|3.163818|1.687086|1.507285|1.426516|1.488130|2.238388|2.409321|2.248666|2.652939|3.234975|3.983442|5.051428|7.840634|13.796752|36.858105| |2.771147|2.369123|2.440464|2.898905|3.504089|3.238645|3.652124|5.002982|2.965589|2.472359|2.180783|1.912614|1.858806|2.929042|1.575971|1.415026|1.349162|1.413630|2.121550|2.261543|2.021124|2.343898|2.946267|3.645619|4.440769|6.786903|7.965430|13.747463|36.858105| |2.956998|2.557538|2.681373|3.255608|3.944246|3.511482|3.808617|5.371908|3.182811|2.601077|2.325475|2.012181|1.918599|3.005894|1.618519|1.446553|1.379429|1.450909|2.188104|2.334819|2.055770|2.391980|3.224703|4.120385|5.004052|7.854024|6.918419|7.961436|13.793347|36.858105| |3.357318|2.950205|3.045986|3.718915|4.725620|4.283567|4.745702|7.162035|4.062883|3.146345|2.774290|2.332187|2.189243|3.368062|1.797303|1.586900|1.501288|1.579733|2.404755|2.598536|2.347384|2.798518|4.165816|5.728541|7.509074|13.679489|8.007064|6.894449|7.943329|13.731781|36.858105| |3.503662|3.069959|3.263837|3.978341|4.699229|4.104559|4.087147|6.274371|3.904612|3.077941|2.855664|2.385363|2.173433|3.353074|1.798861|1.588477|1.507829|1.592623|2.427714|2.612996|2.256396|2.641572|4.169220|5.491478|6.075537|6.949918|4.748381|4.227295|4.790282|7.111726|10.918640|448.794386| |11.322851|14.441065|7.999903|6.936009|8.009916|14.368817|7.925809|8.034201|5.456446|5.886798|5.511313|4.740107|4.406459|6.312651|3.514069|2.809116|2.640633|2.963099|5.045297|5.743183|4.548413|5.196387|4.092782|3.740933|4.382969|3.746491|3.331212|2.824298|2.646797|2.832583|3.349904|26.827120|53.358707| |26.065300|9.380286|7.251847|4.798416|4.077325|4.443313|3.436307|4.125287|3.061554|3.441469|3.805619|3.959307|3.693508|6.107626|3.882219|3.213787|3.276274|4.090645|7.421115|7.080134|3.342357|3.242557|2.629579|2.416827|2.595206|2.353670|2.161520|1.952998|1.895726|2.016374|2.250403|18.911401|8.238634|0.500000| |25.955273|9.450835|5.801460|4.337168|4.139130|5.078274|4.086634|4.899033|3.775073|4.622745|5.213909|5.697318|5.402364|8.416617|5.301093|3.957192|3.790134|4.604163|9.105215|10.594089|4.726115|4.427369|3.091207|2.731030|2.930226|2.564297|2.364380|2.086608|1.979236|2.086410|2.366793|19.451495|10.676610|0.316208|0.500000| |9.709530|8.826416|17.725314|8.903193|5.634188|5.027773|3.591310|4.274256|2.982823|3.036987|3.187389|3.014801|2.762432|4.450451|2.644132|2.284631|2.294576|2.667883|4.344327|4.316835|2.648944|2.759834|2.639260|2.563670|2.819372|2.658929|2.377720|2.181008|2.187833|2.395613|2.665467|23.239035|7.751610|0.212102|0.145204|0.500000| |5.722130|5.663759|8.972742|17.706072|8.881464|5.684721|4.080505|4.786420|3.084042|2.884698|2.834522|2.548778|2.366315|3.748519|2.142319|1.875063|1.849019|2.065696|3.250362|3.330609|2.382081|2.606739|2.785749|2.899410|3.344315|3.382151|2.950745|2.756705|2.874358|3.264085|3.601121|31.662393|6.783429|0.112401|0.098863|0.214236|0.500000| |5.016601|5.009665|5.645553|8.836307|17.754190|8.890571|6.903157|7.467041|4.152073|3.552181|3.199718|2.737412|2.579220|3.950876|2.177840|1.883557|1.809211|1.970785|3.095059|3.302774|2.735715|3.191244|3.636712|4.038002|5.312890|5.802882|4.789745|4.231147|4.291585|4.970694|5.958415|44.513669|7.751082|0.092235|0.093666|0.123606|0.212556|0.500000| |5.612511|5.020954|4.103687|4.291278|5.728760|9.003800|17.674808|12.485492|6.907758|6.699904|4.827495|4.059544|4.178660|5.899858|3.080179|2.533388|2.321320|2.471761|3.970647|4.585794|5.170961|7.083292|4.734450|4.447525|5.743886|4.840525|4.705979|3.699161|3.171760|3.203290|3.801126|26.725731|10.383053|0.096532|0.120712|0.093102|0.098112|0.143500|0.500000| |4.692600|4.352975|4.024163|4.729603|7.141422|8.904711|17.666458|12.587138|5.683063|4.676154|3.703090|3.113079|3.075360|4.562040|2.430129|2.072150|1.940144|2.069245|3.249217|3.598629|3.541293|4.480393|4.466741|4.843828|7.231231|7.300807|7.131250|5.277130|4.400682|4.431948|5.385901|33.853278|7.980005|0.083844|0.095067|0.091272|0.111434|0.210990|0.303337|0.500000| |6.159358|4.558621|3.712984|3.428466|3.680867|4.488007|4.321793|6.878350|7.132730|8.929414|17.741225|8.952962|5.680196|7.494653|3.674502|2.945379|2.597501|2.688735|4.302279|5.230290|4.962428|5.665103|6.309027|4.527556|4.193491|3.206964|2.769513|2.324681|2.192864|2.384131|2.874010|24.760572|6.992244|0.103644|0.131533|0.091615|0.081915|0.090324|0.117199|0.097394|0.500000| |6.325336|3.978747|3.179318|2.782724|2.838310|3.375758|3.211491|4.561627|4.120412|5.618470|8.895236|17.736960|8.942123|12.898502|6.068706|4.501234|3.716019|3.723821|6.000125|8.014882|5.651027|4.959499|3.639788|2.919996|2.831780|2.353858|2.152380|1.873669|1.766350|1.867494|2.144941|17.946817|5.612294|0.110704|0.150037|0.082557|0.067751|0.069731|0.093691|0.075494|0.214826|0.500000| |3.900815|2.480449|2.115824|1.898160|1.918704|2.184174|2.155845|2.872776|2.329774|2.845272|3.118183|3.996919|4.854891|13.332687|8.843984|17.758740|8.875347|5.655042|6.818281|7.782585|4.015536|3.125647|2.101215|1.840041|1.848240|1.651227|1.602899|1.451787|1.360398|1.386583|1.517831|12.165645|3.434025|0.076457|0.092446|0.056941|0.047917|0.048744|0.065570|0.054111|0.077040|0.115088|0.500000| |3.788448|2.363513|2.069122|1.831721|1.800880|1.994866|1.910223|2.484444|1.948423|2.283967|2.477258|2.986129|3.346346|7.617049|5.689402|8.950225|17.736341|8.808179|7.779995|6.828386|2.921992|2.438281|1.766006|1.590203|1.619491|1.479695|1.437914|1.323473|1.255385|1.280355|1.384293|11.158731|3.132510|0.078335|0.087216|0.057212|0.046811|0.045682|0.057243|0.048702|0.063432|0.087236|0.209861|0.500000| |4.922354|2.926344|2.560654|2.190330|2.091039|2.293766|2.108784|2.664105|2.044208|2.369280|2.569953|3.013201|3.248870|6.726045|5.151968|5.690988|8.778386|17.739591|12.872687|8.049026|2.872024|2.477424|1.826701|1.664432|1.725633|1.588866|1.533093|1.415106|1.352485|1.387512|1.499497|12.160762|3.691829|0.108095|0.112213|0.072364|0.055767|0.052151|0.062720|0.053687|0.066614|0.087533|0.123394|0.210481|0.500000| |4.686148|3.306728|2.673747|2.499258|2.741277|3.414741|3.763972|4.952806|4.091596|5.616564|4.961662|5.653751|8.959692|13.081270|5.587580|4.338585|3.500517|3.380414|5.239683|6.846865|17.732326|8.874473|3.320181|2.804832|2.922095|2.507523|2.485038|2.148377|1.922719|1.928378|2.163869|16.488229|5.298793|0.084153|0.114053|0.067107|0.060866|0.069540|0.128119|0.090455|0.107707|0.124554|0.116247|0.083657|0.079973|0.500000| |4.582112|3.585784|2.946473|2.914558|3.448011|4.531056|5.992260|8.448574|6.980690|8.909520|5.657703|4.958574|5.679582|7.526345|3.549842|2.893827|2.514636|2.541295|3.975123|4.837126|8.954522|17.720462|4.992098|4.134533|4.495107|3.622337|3.607979|2.918570|2.510033|2.508285|2.911856|21.241282|6.338087|0.080375|0.104413|0.071246|0.070080|0.089281|0.220398|0.137110|0.124331|0.107647|0.077365|0.061902|0.062865|0.214701|0.500000| |3.847593|3.039428|2.719440|2.767891|3.163733|3.653909|4.129874|7.970759|8.803447|6.579737|5.939336|4.296795|3.657612|5.216399|2.545090|2.179397|1.945430|1.965311|2.999393|3.476789|3.785350|4.784018|17.781544|8.530993|5.819859|4.062523|3.439343|2.775872|2.564603|2.786196|3.460663|28.647429|4.818707|0.068730|0.080532|0.067443|0.069042|0.084928|0.107806|0.099665|0.179804|0.105117|0.059231|0.049075|0.049846|0.089020|0.123095|0.500000| |3.282197|2.719567|2.604567|2.849687|3.375871|3.572738|4.133633|7.963449|5.810224|4.061075|3.560568|2.838337|2.571990|3.860280|1.976223|1.734368|1.597050|1.638952|2.481282|2.765086|2.733236|3.363328|8.528081|17.787223|8.810478|6.556880|4.908616|3.846679|3.636203|4.168715|5.628850|44.957548|4.257678|0.060041|0.066374|0.064421|0.073506|0.098455|0.099632|0.110394|0.105697|0.071792|0.046848|0.040808|0.042479|0.067980|0.094685|0.195274|0.500000| |3.263722|2.774797|2.631177|2.965886|3.786936|4.126291|5.836907|8.618163|4.671086|3.692535|2.958379|2.525263|2.515358|3.824725|1.992392|1.751146|1.627551|1.684832|2.556504|2.820938|2.907865|3.628828|4.341532|5.251217|7.181866|8.953248|17.722459|8.944881|5.660224|4.976143|5.685104|31.425983|4.577676|0.060103|0.067185|0.063743|0.075623|0.116873|0.145651|0.201196|0.078878|0.062150|0.046955|0.041572|0.043862|0.076509|0.117119|0.099218|0.129086|0.500000| 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