Version2.0 2020-08-10T04:31:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)N2CCN(CC2)C(=O)COc3ccc(c4c3nccc4)Cl)O C46028670 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)N2CCN(CC2)C(=O)COc3ccc(c4c3nccc4)Cl)O C01[X(C21H20Cl1N3O3)] 138 C1 464 O=C(N1CCN(CC1)c1ccccc1O)COc1ccc(c2c1nccc2)Cl O=C(N1CCN(CC1)c1ccccc1O)COc1ccc(c2c1nccc2)Cl Oc1ccccc1N2CCN(CC2)C(=O)COc3ccc(Cl)c4cccnc34 InChIKey=KRNVRDNZGODLIE-UHFFFAOYSA-N InChI=1S/C21H20ClN3O3/c22-16-7-8-19(21-15(16)4-3-9-23-21)28-14-20(27)25-12-10-24(11-13-25)17-5-1-2-6-18(17)26/h1-9,26H,10-14H2 InChI=1/C21H20ClN3O3/c22-16-7-8-19(21-15(16)4-3-9-23-21)28-14-20(27)25-12-10-24(11-13-25)17-5-1-2-6-18(17)26/h1-9,26H,10-14H2 c1ccc(c(c1)N2CCN(CC2)C(=O)COc3ccc(c4c3nccc4)Cl)O C01[X(C21H20Cl1N3O3)] 138 C01 464 O=C(N1CCN(CC1)c1ccccc1O)COc1ccc(c2c1nccc2)Cl O=C(N1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1O)CO[C]1[CH][CH]=[C]([C]2[C]1[N][CH][CH][CH]2)Cl O[C]1[CH][CH][CH][CH][C]1N2CCN(CC2)C(=O)CO[C]3[CH]C=C(Cl)[C]4[CH][CH][CH][N][C]34 InChIKey=KRNVRDNZGODLIE-UHFFFAOYSA-N InChI=1S/C21H20ClN3O3/c22-16-7-8-19(21-15(16)4-3-9-23-21)28-14-20(27)25-12-10-24(11-13-25)17-5-1-2-6-18(17)26/h1-9,26H,10-14H2 InChI=1/C21H20ClN3O3/c22-16-7-8-19(21-15(16)4-3-9-23-21)28-14-20(27)25-12-10-24(11-13-25)17-5-1-2-6-18(17)26/h1-9,26H,10-14H2 2527.7030903902 -1654.2835593 1-A 21555.5234 104 360 464 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83008 -20.60202 -20.58432 -20.53137 -15.59621 -15.58060 -15.56562 -11.35669 -11.31702 -11.31003 -11.30188 -11.29853 -11.28576 -11.28282 -11.27612 -11.27347 -11.26539 -11.26525 -11.26397 -11.26180 -11.25936 -11.25713 -11.24573 -11.24492 -11.24203 -11.23937 -11.22816 -11.22673 -10.56324 -8.03262 -8.02939 -8.02929 -1.44481 -1.41027 -1.39913 -1.28687 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3391.1224 3395.5368 3396.2719 3415.0033 3419.1928 4026.5266 5.8440 6.0277 6.6906 6.5514 5.9693 5.9480 4.0374 5.5332 6.4038 5.7858 5.7354 4.8530 3.0188 4.0466 5.7112 7.4605 3.3053 2.7784 6.4676 3.5865 2.4312 4.1303 6.0863 9.2378 3.9706 3.4571 4.1294 2.8868 3.2186 4.6240 4.5187 3.1071 4.3929 6.8909 5.3267 3.6657 1.1481 3.7358 4.1860 4.0880 6.0334 7.1578 3.3466 3.3992 5.6546 3.1165 4.1563 1.2788 5.5546 3.2760 5.3493 1.7006 4.7162 1.4558 1.5571 1.4517 3.8109 3.3043 4.9499 1.3964 1.8685 1.6995 1.3777 4.0326 1.2989 2.5659 1.3652 3.0050 2.0153 1.9803 2.7350 1.6950 2.6005 2.6839 2.0602 1.9482 1.6926 2.3333 3.5962 1.2596 2.0407 1.9284 1.1182 1.8170 3.4619 1.6983 2.0926 2.1561 3.2797 1.0768 1.6304 3.2734 1.4304 1.6030 4.7829 1.2881 1.4641 1.6066 1.6205 2.0391 1.4974 1.6514 2.2379 2.4162 2.2837 1.0823 1.0985 1.1477 1.2450 1.1292 2.6598 3.1464 7.1004 5.6069 5.6918 5.7638 6.5290 12.0313 1.0728 1.0726 1.0729 1.0736 1.0573 1.1063 1.0937 1.0947 1.0909 1.0923 1.0874 1.0907 1.0915 1.0956 1.0932 1.0916 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25.8820 21.6087 11.4662 15.0856 17.4071 5.8193 175.0550 3.0892 8.2719 2.0247 1.9085 1.6211 2.9803 3.7348 0.1223 1.2309 1.9528 1.1197 2.5483 0.3692 0.4892 1.2062 2.1800 0.6564 0.6572 1.9900 1.6484 0.4245 2.3476 0.6751 3.7143 0.3537 0.3439 3.6867 2.2492 0.2155 3.3032 5.1567 1.2775 1.0746 8.1997 5.8248 0.0860 1.6927 0.9972 1.0547 3.1282 3.3548 8.1175 0.7906 8.7644 1.3965 23.7416 0.1636 1.0566 3.0170 3.1755 4.2968 0.3519 20.4044 1.2422 1.4708 2.1854 2.5356 3.0821 2.7845 5.6607 1.7614 0.9144 1.7327 12.7201 0.0617 21.4443 1.3588 19.2175 2.0643 1.5156 2.0540 0.0746 3.8915 6.2736 4.0417 2.3285 5.6003 1.9215 1.2171 3.3101 7.1791 2.7282 9.5011 6.0771 3.6531 3.0075 5.2410 4.1067 10.2348 11.2582 1.0899 57.9013 4.2963 10.8708 278.9822 6.4675 8.1191 1.5703 1.6143 57.8385 8.3422 2.1345 2.0360 4.0142 8.2423 21.6207 0.2504 3.3275 12.3986 14.1926 3.3717 23.9672 135.4566 13.1015 3.4672 24.9392 3.2842 14.6072 20.9070 99.6112 19.2176 62.9633 67.0638 22.6708 62.5090 91.9652 106.8062 50.4351 44.5088 112.2689 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731.15 747.54 752.01 792.11 795.69 813.59 820.65 875.22 904.47 913.21 932.94 955.67 976.66 978.76 1009.92 1019.64 1042.72 1138.59 1182.10 1194.00 1231.13 1263.11 1268.33 1293.60 1310.43 1320.57 1343.87 1346.62 1400.89 1434.25 1477.69 1488.45 1510.63 1535.70 1554.16 1570.00 1581.24 1593.91 1622.81 1624.26 1637.99 1647.99 1649.27 1671.10 1703.03 1723.45 1726.50 1751.88 1781.08 1817.39 1853.12 1859.93 1874.16 1891.70 1908.04 1935.58 1947.08 1979.19 1991.85 1992.59 1995.05 2034.01 2053.11 2063.63 2092.73 2112.41 2148.74 2152.59 2163.52 2198.12 2214.82 2216.15 2231.88 2245.51 2275.56 2332.13 2352.00 2357.09 2358.76 2369.13 2378.08 2382.69 2388.83 2411.09 2424.55 2565.35 2576.91 2602.27 2616.45 2634.76 2847.46 4546.69 4559.27 4583.97 4594.64 4605.50 4670.33 4708.18 4714.84 4771.92 4827.42 4832.68 4836.77 4846.68 4871.84 4879.07 4885.42 4886.48 4913.43 4919.46 5793.27 0.412110 0.434229 0.435173 0.356409 -1653.871450 -1653.849330 -1653.848386 -1653.927150 2.641758D-04 MUNgauss RevisionA2.0 retrievium 10-Aug-2020 DUDE c1ccc(c(c1)N2CCN(CC2)C(=O)COc3ccc(c4c3nccc4)Cl)O C46028670 RHF 6-31G(d) (6D,10F) C1 397.119319 |X|Y|Z| 41.166236 24.155863 138.843070 51.684777 25 6 7 8 21 3 1 |36.858105| |13.724702|36.858105| |7.915032|13.789149|36.858105| |6.860497|7.956637|13.725792|36.858105| |7.903137|6.866024|7.898201|13.678318|36.858105| |13.771890|7.965326|6.876195|7.942055|13.720078|36.858105| |5.083111|4.529056|5.156186|7.909696|13.290450|7.648633|53.358707| |4.338190|3.800373|4.107077|5.526740|7.826769|6.124983|17.766763|36.858105| |3.245820|2.958854|3.222017|4.135072|5.081531|4.182562|10.610614|12.531570|36.858105| |3.018842|2.727754|2.923024|3.668077|4.510867|3.859568|9.168225|7.796195|13.079678|53.358707| |3.244739|2.962351|3.230144|4.148222|5.085138|4.176450|10.607734|6.658690|7.817941|17.843624|36.858105| |4.339881|3.810909|4.127377|5.564613|7.855746|6.115068|17.814258|7.916686|6.663259|10.616842|12.504948|36.858105| |2.515992|2.291288|2.416994|2.904067|3.420853|3.078154|6.189114|5.239861|7.865438|18.952340|7.611577|5.161411|36.858105| |2.320141|2.124796|2.229982|2.634222|3.046766|2.784407|5.289555|4.715345|7.015829|11.532074|5.316496|4.086105|15.974710|73.516695| |2.284290|2.090715|2.187119|2.570562|2.967914|2.730470|5.097439|3.927596|5.010729|10.557640|6.580586|4.548124|12.465857|14.237381|36.858105| |1.990522|1.832456|1.900455|2.184467|2.474138|2.322889|4.076337|3.205528|3.979459|7.179637|4.471163|3.441608|8.053038|12.995609|13.740820|73.516695| |1.809746|1.676006|1.729236|1.956899|2.184195|2.074655|3.494202|2.667544|3.150504|5.424822|3.678013|2.960156|5.240317|8.591190|8.107194|25.298213|36.858105| |1.807815|1.679443|1.731949|1.951315|2.165564|2.060612|3.425304|2.524729|2.891283|4.990229|3.648712|2.974789|4.426694|6.915875|6.804107|14.132755|14.004545|36.858105| |1.618277|1.513644|1.553191|1.722911|1.885280|1.812153|2.908020|2.130309|2.379671|3.924148|2.904027|2.475720|3.334634|5.420077|4.518450|9.215807|7.889848|13.442865|36.858105| |1.482403|1.389878|1.421966|1.566186|1.704830|1.647255|2.607398|1.939205|2.165121|3.472437|2.502426|2.166390|2.971049|5.030115|3.799224|8.181478|6.795723|7.919743|14.119324|36.858105| |1.478137|1.383000|1.415264|1.562994|1.707030|1.648097|2.626339|1.995223|2.261030|3.594331|2.497529|2.149328|3.172898|5.571497|3.964355|9.307978|7.749614|6.800703|7.900532|13.360794|36.858105| |1.616965|1.504784|1.545200|1.725855|1.904749|1.826570|2.985115|2.305157|2.681909|4.352233|2.921053|2.448983|4.059919|7.225964|5.240510|14.431809|13.248617|7.881896|6.822673|7.812992|13.541213|36.858105| |1.591449|1.481086|1.520209|1.696748|1.872024|1.796512|2.932981|2.320845|2.729377|4.291748|2.773111|2.346503|4.063460|7.801597|4.731437|12.821144|7.981367|5.256243|4.602694|5.159348|7.887582|14.138147|53.358707| |1.446443|1.352610|1.383664|1.528206|1.670105|1.613214|2.573545|2.031710|2.341163|3.563716|2.337547|2.028827|3.221333|6.217783|3.582757|8.610781|5.332791|4.063465|3.871854|4.589807|6.982947|8.382184|20.071586|36.858105| |1.337947|1.256141|1.281792|1.404331|1.523585|1.478437|2.318998|1.800658|2.034593|3.088498|2.085951|1.835055|2.700903|5.042041|3.050897|6.948354|4.578119|3.821772|3.964854|5.111462|7.955304|6.995035|10.877451|13.485393|36.858105| |1.350504|1.268292|1.294333|1.417848|1.537684|1.491935|2.338600|1.788411|2.008347|3.099731|2.140025|1.877802|2.688002|4.853835|3.159192|7.123417|5.103094|4.517805|5.108453|7.584551|13.443558|7.909551|9.331195|7.999574|14.042716|36.858105| |1.325698|1.251117|1.275324|1.387182|1.492848|1.452101|2.241187|1.654202|1.810538|2.827805|2.065738|1.838832|2.337998|3.994530|2.832558|5.753176|4.186708|4.748836|7.111060|10.903329|6.916921|4.702360|5.015992|3.584482|4.259581|6.113588|448.794386| |4.623685|5.270959|8.090484|14.180256|8.015411|5.244971|9.506369|5.098802|4.204510|5.038073|4.226230|5.141713|2.943090|4.752093|2.600667|3.926432|1.976398|1.969222|1.736978|1.578751|1.576310|1.742051|2.331526|1.541805|1.415928|1.429321|11.214755|73.516695| |17.727605|8.887562|5.634796|4.946303|5.631078|8.917035|5.608918|3.716208|2.882008|3.707060|2.879045|3.712846|2.327502|3.849710|2.138699|3.357686|1.730825|1.729953|1.560510|1.436245|1.431833|1.558079|2.088910|1.402235|1.301961|1.313826|10.368393|6.519492|0.500000| |8.909117|17.714430|8.957314|5.659064|4.948155|5.656948|4.909610|3.144017|2.540879|3.218362|2.543747|3.151508|2.030214|3.377669|1.873538|2.957341|1.535371|1.541606|1.402941|1.294845|1.286773|1.390177|1.863595|1.258920|1.175310|1.186609|9.434276|7.562513|0.214283|0.500000| |5.622717|8.869269|17.736140|8.962615|5.642198|4.955340|5.719310|3.471932|2.858849|3.547637|2.867326|3.489353|2.196217|3.631223|2.005006|3.128467|1.612711|1.618294|1.462330|1.343783|1.335822|1.450369|1.943068|1.306203|1.214978|1.226863|9.737807|13.179300|0.123649|0.214180|0.500000| |8.932384|5.656720|4.952864|5.648569|8.928976|17.707202|9.504683|6.279912|4.330896|5.598122|4.313203|6.235358|3.307530|5.304350|2.931053|4.428766|2.213777|2.188036|1.913298|1.738250|1.744476|1.943193|2.602793|1.710050|1.561465|1.574713|12.227683|7.518021|0.215278|0.124272|0.107551|0.500000| |4.479196|3.707569|3.769737|4.732955|6.826540|6.424685|12.244201|17.468646|8.888039|9.435232|5.796068|7.046250|5.071703|8.241859|3.887701|5.733417|2.691520|2.537350|2.145505|1.959778|2.022085|2.337022|3.211002|2.067454|1.830616|1.815245|13.416078|7.396791|0.110464|0.086106|0.088124|0.208880|0.500000| |4.350808|3.943290|4.328718|5.726850|7.305525|5.774775|12.489902|17.593316|8.902663|7.686651|4.974789|5.713251|4.246991|7.204186|3.282824|4.956968|2.359169|2.229552|1.914411|1.764141|1.821362|2.083882|2.885662|1.884402|1.676430|1.654166|12.227916|9.474167|0.102916|0.090901|0.102475|0.154623|0.301258|0.500000| |2.933708|2.667760|2.841460|3.487733|4.173683|3.659667|7.675626|8.864512|17.691026|12.541362|5.692757|4.996892|7.649183|14.749768|4.755095|7.164844|3.148932|2.806315|2.324336|2.152839|2.292163|2.746437|3.918146|2.477486|2.119865|2.058580|14.437144|6.225429|0.074052|0.064733|0.070844|0.107383|0.217832|0.210679|0.500000| |3.030527|2.869542|3.227541|4.177421|4.753379|3.773379|9.482357|8.881366|17.500894|12.392394|6.936482|5.775616|6.430736|10.561095|4.468654|6.463805|2.943549|2.726861|2.271332|2.073002|2.157211|2.532264|3.503841|2.229884|1.951064|1.926798|14.031201|8.113182|0.074180|0.068857|0.081295|0.103824|0.174141|0.218154|0.301657|0.500000| |2.945899|2.684233|2.864201|3.518740|4.199693|3.671016|7.708779|4.989886|5.655681|12.370347|17.649331|8.956545|7.134947|8.780266|7.765514|8.847265|4.206124|4.365770|3.374493|2.814533|2.751095|3.209727|4.009189|2.455171|2.209837|2.307478|18.376312|6.290574|0.074249|0.065106|0.071430|0.107262|0.130551|0.109416|0.127539|0.141543|0.500000| |3.030669|2.874094|3.237702|4.193876|4.758383|3.769837|9.480782|5.767532|6.922243|12.376850|17.494484|8.880561|6.268904|8.417676|5.571182|7.157668|3.394795|3.393137|2.755167|2.388205|2.375501|2.745195|3.555135|2.225365|1.998714|2.050468|16.002639|8.169649|0.074133|0.068962|0.081600|0.103509|0.132700|0.129459|0.142079|0.202336|0.302007|0.500000| |4.350210|3.960021|4.364846|5.790588|7.333004|5.754625|12.495696|5.708897|4.975696|7.691921|8.897299|17.589062|4.176970|6.045135|3.940632|5.450879|2.730113|2.821197|2.394514|2.083706|2.034542|2.274735|2.932742|1.881023|1.725331|1.780838|14.394825|9.611321|0.102700|0.091240|0.103378|0.153056|0.143440|0.127927|0.109509|0.129557|0.214118|0.218401|0.500000| |4.476012|3.714273|3.782816|4.753250|6.836982|6.402758|12.250296|7.047031|5.803689|9.453442|8.890950|17.460241|5.002919|7.129861|4.535069|6.194785|3.015879|3.031982|2.527049|2.212534|2.194687|2.498486|3.252019|2.065446|1.869902|1.915733|15.060848|7.435417|0.110235|0.086245|0.088447|0.206341|0.208108|0.143488|0.130835|0.132898|0.219956|0.174251|0.301098|0.500000| |2.223333|2.068658|2.194619|2.588122|2.921078|2.634122|5.007195|3.683069|4.647813|9.382344|6.823465|4.505523|8.864854|11.074976|17.535309|16.595886|7.170786|6.884877|4.623786|3.776558|3.794171|4.769543|5.706533|3.276351|2.870286|3.022577|22.869923|4.757716|0.057399|0.051560|0.056369|0.076798|0.097776|0.086718|0.117891|0.122503|0.233800|0.176076|0.112919|0.118720|0.500000| |2.414536|2.176809|2.245715|2.623935|3.084305|2.902527|5.218297|3.914864|4.629787|9.601201|6.654759|4.908206|8.855926|10.946428|17.545045|16.598684|7.157494|6.856663|4.610981|3.770119|3.790713|4.767458|5.710609|3.278249|2.870519|3.021265|22.837510|4.612933|0.063216|0.054108|0.056712|0.088208|0.111410|0.089693|0.120171|0.111752|0.241995|0.146319|0.118394|0.144468|0.300883|0.500000| |1.957387|1.815743|1.879603|2.134166|2.380357|2.248844|3.798036|2.732387|3.106616|5.526497|4.267728|3.412012|4.707015|6.960613|7.521565|12.556481|8.960694|17.775976|8.907728|5.682352|4.920021|5.595464|5.751525|3.370987|3.156127|3.602528|31.748175|3.828612|0.051722|0.046046|0.048596|0.066216|0.075795|0.066167|0.081564|0.081264|0.150451|0.109220|0.090808|0.096190|0.229824|0.228318|0.500000| |1.597397|1.499627|1.537431|1.696036|1.844347|1.776767|2.814226|2.027311|2.226389|3.640543|2.774689|2.408140|2.986301|4.809141|3.926048|7.454492|5.647548|8.845715|17.749671|9.054301|5.622241|4.928458|4.975129|3.187727|3.299172|4.131722|54.500782|3.037631|0.042840|0.038724|0.040314|0.051863|0.056584|0.050738|0.059762|0.059346|0.090063|0.073683|0.065879|0.068197|0.114445|0.114113|0.217006|0.500000| |1.420164|1.329576|1.359355|1.498193|1.633891|1.579963|2.509108|2.004218|2.308722|3.431612|2.222888|1.947473|3.074099|6.115936|3.256886|7.516934|4.324543|3.391815|3.197087|3.645220|5.007287|5.887754|12.846907|17.695834|8.818025|5.676429|24.017091|2.686936|0.038278|0.034421|0.035686|0.046469|0.056699|0.052131|0.068905|0.061203|0.063774|0.058947|0.049967|0.054977|0.082551|0.082625|0.081102|0.075357|0.500000| |1.252387|1.179433|1.201370|1.308430|1.411971|1.374488|2.130630|1.654655|1.852027|2.765261|1.874480|1.670020|2.374416|4.453641|2.615928|5.736575|3.640146|3.151009|3.291944|4.117330|5.630689|5.018370|7.773850|8.816689|17.735804|8.970165|29.988881|2.344382|0.033946|0.030777|0.031731|0.040214|0.046732|0.043152|0.053726|0.049551|0.054689|0.050128|0.043775|0.047229|0.068851|0.068861|0.074511|0.078808|0.212877|0.500000| 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