Version2.2 2021-02-12T00:47:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 29-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)c1cc(ccc1Cl)NC(=O)N2CCc3c([nH+]c[nH]3)[C@@H]2c4cccnc4 C40286621 RHF 6-31G(d) (6D,7F) COC(=O)c1cc(ccc1Cl)NC(=O)N2CCc3c([nH+]c[nH]3)[C@@H]2c4cccnc4 C01[X(C20H19Cl1N5O3)] 138 C1 477 COC(=O)c1cc(ccc1Cl)NC(=O)N1CCc2c([C@@H]1c1cccnc1)[nH+]c[nH]2 COC(=O)c1cc(ccc1Cl)NC(=O)N1CCc2c([C@@H]1c1cccnc1)[nH+]c[nH]2 COC(=O)c1cc(NC(=O)N2CCc3[nH]c[nH+]c3[C@@H]2c4cccnc4)ccc1Cl InChIKey=YCYGZBZYSCSREL-SFHVURJKSA-O InChI=1S/C20H18ClN5O3/c1-29-19(27)14-9-13(4-5-15(14)21)25-20(28)26-8-6-16-17(24-11-23-16)18(26)12-3-2-7-22-10-12/h2-5,7,9-11,18H,6,8H2,1H3,(H,23,24)(H,25,28)/p+1/t18-/m0/s1 InChI=1/C20H18ClN5O3/c1-29-19(27)14-9-13(4-5-15(14)21)25-20(28)26-8-6-16-17(24-11-23-16)18(26)12-3-2-7-22-10-12/h2-5,7,9-11,18H,6,8H2,1H3,(H,23,24)(H,25,28)/p+1/t18-/m0/s1/fC20H19ClN5O3/h23-25H/q+1 COC(=O)c1cc(ccc1Cl)NC(=O)N2CCc3c([nH+]c[nH]3)[C@@H]2c4cccnc4 C01[X(C20H19Cl1N5O3)] 138 C01 477 COC(=O)c1cc(ccc1Cl)NC(=O)N1CCc2c([C@@H]1c1cccnc1)[nH+]c[nH]2 COC(=O)[C]1[CH][C]([CH][CH][C]1Cl)NC(=O)N1CCC2=C([C@@H]1[C]1[CH][CH][CH][N][CH]1)[NH][CH][NH]2 COC(=O)[C]1[CH][C]([CH][CH][C]1Cl)NC(=O)N2CCC3=C(N[CH]N3)[C@@H]2[C]4[CH][CH][CH][N][CH]4 InChIKey=FILLBMMIQWMMCX-SFHVURJKSA-N InChI=1S/C20H19ClN5O3/c1-29-19(27)14-9-13(4-5-15(14)21)25-20(28)26-8-6-16-17(24-11-23-16)18(26)12-3-2-7-22-10-12/h2-5,7,9-11,18,23-24H,6,8H2,1H3,(H,25,28)/t18-/m0/s1 InChI=1/C20H19ClN5O3/c1-29-19(27)14-9-13(4-5-15(14)21)25-20(28)26-8-6-16-17(24-11-23-16)18(26)12-3-2-7-22-10-12/h2-5,7,9-11,18,23-24H,6,8H2,1H3,(H,25,28)/t18-/m0/s1/f/h25H 2786.6913547866 -1724.5708219 1-A 17190.8581 107 370 477 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.87911 -20.67255 -20.62920 -20.61148 -15.84124 -15.83988 -15.71777 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495.4632 526.6705 539.8713 567.1960 620.4056 635.6404 668.3007 671.6242 684.2206 719.0745 734.3505 734.9669 740.0019 763.2868 778.2683 783.4510 788.6683 803.4759 839.9432 879.3348 883.8453 900.0094 906.5689 934.3198 943.0355 976.3182 1003.2108 1013.7391 1027.5918 1029.5890 1043.2337 1045.9550 1080.6543 1093.3583 1103.3119 1104.5121 1116.9255 1139.7261 1141.1988 1153.2557 1167.1315 1184.7648 1189.2432 1217.3307 1234.3967 1253.0077 1261.6845 1262.7550 1294.9741 1297.3899 1303.5595 1314.7643 1327.7908 1331.0218 1342.3827 1346.5709 1348.7671 1367.5884 1374.1308 1396.8399 1419.3985 1441.5101 1452.9778 1458.5107 1507.8149 1515.5007 1525.5055 1545.6711 1569.2556 1596.7810 1624.6888 1630.5684 1640.6135 1647.9526 1649.3106 1654.1019 1656.4103 1662.5451 1669.5546 1701.6809 1709.9754 1780.5913 1783.5191 1807.4413 1814.1338 1862.7307 1927.2374 2025.1494 3225.6153 3246.3594 3257.3885 3272.5842 3310.9148 3344.5584 3355.4018 3356.7123 3358.3416 3384.9289 3400.0046 3401.5902 3405.6535 3407.5355 3433.2918 3487.0308 3842.3395 3854.6600 3911.6493 6.0249 6.1217 6.6430 6.8382 6.2721 5.9975 5.4238 4.1384 6.9545 4.4603 4.1952 3.7285 6.6161 1.2515 4.2476 6.5664 4.8437 4.5017 6.9072 4.5597 3.7180 4.3788 4.1061 5.7805 5.7617 3.6254 5.0435 4.3661 2.0094 3.2030 3.7834 3.7173 4.9696 3.2075 4.2431 4.6387 5.6216 3.3770 6.5275 6.0235 5.0412 2.2620 1.9679 3.0971 5.5974 4.1016 2.3983 1.2003 2.9316 10.2701 4.6340 5.0014 2.2849 5.2186 2.6634 1.5796 2.9063 3.1217 2.4155 1.3975 1.8913 3.6545 3.4458 1.3808 5.3649 1.4022 1.3710 4.8630 1.4388 2.6533 2.4221 5.5449 3.2228 3.1235 3.9211 2.0112 1.9034 1.8724 2.1516 1.8741 1.3480 1.5901 2.5901 1.5558 2.1377 1.6062 1.3753 1.8486 2.5381 2.4230 1.7228 1.8501 2.8588 1.5868 2.1186 1.6025 1.2712 1.4073 1.8010 2.4432 2.2766 1.1507 1.2117 1.0468 1.0518 2.5853 2.7404 2.1460 2.7439 1.1786 3.6062 2.0270 4.6350 4.8781 5.5072 5.4765 5.8375 10.3208 12.1763 1.0610 1.0779 1.0288 1.1027 1.0859 1.1092 1.1097 1.0913 1.0930 1.0914 1.0919 1.0936 1.0985 1.0923 1.0957 1.1057 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0.6680 1.5032 32.9448 271.3948 121.7429 26.0578 0.4281 0.4896 1.1866 1.4376 2.6037 3.8242 3.9926 2.7473 2.0022 2.7469 0.3193 0.3024 1.2091 0.6729 2.6722 1.6899 0.9140 0.5304 0.6326 1.8849 2.6193 0.7901 1.2196 2.0529 1.3326 2.7827 0.4769 1.8401 3.3166 0.1334 1.4654 0.7006 3.8970 2.2334 1.4498 1.6349 1.3744 1.2594 6.4471 1.0831 1.0139 2.5622 1.9558 4.5969 5.9642 1.0274 1.0876 0.1130 2.6070 0.2770 1.7488 1.0754 2.0190 15.9556 4.8226 0.3337 3.7815 1.3128 0.7202 0.2853 5.1542 8.5726 6.3969 0.8572 21.9435 0.6666 0.6051 15.1855 1.8306 3.3817 17.7708 6.9973 2.9107 1.3030 8.0932 3.5598 7.4029 29.6226 16.7072 3.3960 5.2113 4.1323 3.8938 5.4124 3.1689 9.1524 8.1098 5.5935 7.7586 39.7197 3.2375 0.4647 18.8862 6.8809 13.1011 1.1721 1.3564 2.3268 4.7073 9.2041 1.5338 17.4354 4.1440 19.1050 13.4853 5.8254 96.5243 0.7468 0.7373 5.8149 1.3054 22.7906 22.2323 12.9509 29.2593 75.3841 13.0603 31.8334 19.0245 130.8317 72.4135 108.8387 75.9529 39.5700 52.6116 66.2246 73.1833 57.2135 86.9669 37.5754 13.8616 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298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 6 8 6 8 6 6 6 6 6 6 17 7 6 8 7 6 6 6 6 7 1 6 7 1 6 1 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 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
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MUNgauss RevisionA2.1 retrievium 12-Feb-2021 DUDE COC(=O)c1cc(ccc1Cl)NC(=O)N2CCc3c([nH+]c[nH]3)[C@@H]2c4cccnc4 C40286621 RHF 6-31G(d) (6D,10F) C1 412.117642 |X|Y|Z| 56.155277 115.972104 24.235722
54.042241 23 6 7 18 5
|36.858105| |13.404126|73.516695| |8.155768|25.532586|36.858105| |7.259836|15.321638|16.091366|73.516695| |5.199932|14.473894|12.693754|14.188710|36.858105| |4.635095|12.479261|7.668961|9.548386|13.674078|36.858105| |3.476125|8.305782|5.052196|7.124340|7.870486|13.813696|36.858105| |3.014200|6.894143|4.439251|6.664388|6.822452|7.973808|13.733107|36.858105| |3.152404|7.182660|5.006476|7.778154|7.924777|6.942468|7.974798|13.822125|36.858105| |3.937702|9.384601|7.484962|11.312056|13.698726|7.964945|6.853872|7.906244|13.725059|36.858105| |3.590159|7.698923|6.005419|11.304556|6.920153|4.737000|4.224754|4.801057|7.147077|10.996061|448.794386| |3.056731|6.910080|3.898093|5.699704|5.145658|7.912338|13.400236|7.757362|5.142065|4.535976|25.791612|53.358707| |2.563311|5.529542|3.163412|4.839451|3.973744|5.329968|7.765882|6.246324|4.342571|3.725374|22.458843|19.040353|36.858105| 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|1.795665|3.444057|1.836209|2.978060|1.955260|2.271967|2.399885|2.124083|1.861607|1.798585|12.436661|3.916754|3.155479|5.023823|5.383361|4.409930|6.476620|8.918661|6.048081|8.394312|0.131831|9.282798|25.950678|0.500000| |2.001024|4.077233|2.291400|3.651341|2.659210|3.224261|3.916596|3.560420|2.849689|2.543062|16.692858|7.098825|7.894682|12.820149|17.708056|7.668710|6.193929|7.512933|12.663227|10.027065|0.182197|5.209464|7.102534|0.115542|36.858105| |2.016754|4.112994|2.349011|3.771076|2.737971|3.286536|3.992777|3.696734|2.974221|2.641345|17.328726|6.881096|7.792175|15.140262|12.679079|5.708974|4.956048|5.913086|9.029956|9.088166|0.180259|4.750654|6.187488|0.103036|17.657168|0.500000| |1.786875|3.610946|2.045403|3.294760|2.368958|2.779930|3.374544|3.258771|2.655112|2.331244|15.628532|5.743446|5.778821|10.222701|10.245814|5.830964|4.631035|5.312383|7.537459|8.000151|0.161877|4.339544|5.679071|0.096243|12.499607|0.249342|36.858105| |1.651753|3.296014|1.845640|2.985440|2.099531|2.429737|2.860644|2.757170|2.307474|2.060009|14.062154|4.766401|4.350459|7.369644|7.644709|5.312420|4.428577|5.036363|6.367312|7.360453|0.146224|4.287171|5.657443|0.097633|7.411110|0.156432|13.709813|36.858105| |1.510353|2.993775|1.687354|2.754088|1.910742|2.162182|2.521969|2.505493|2.141888|1.905641|13.240140|4.024340|3.517959|6.170453|5.628767|3.968138|3.389628|3.702572|4.388602|5.513384|0.114677|3.390440|4.423497|0.079352|4.985052|0.117795|7.960401|13.785009|36.858105| |1.483393|2.947922|1.684834|2.766210|1.922578|2.147667|2.527546|2.594700|2.230914|1.954015|13.654593|3.918932|3.435030|6.334474|5.138910|3.438303|2.917336|3.142718|3.752612|4.773488|0.102427|2.923710|3.779506|0.068376|4.494118|0.113916|7.008867|8.024916|13.750680|36.858105| |1.571141|3.148777|1.821058|2.988619|2.107024|2.358739|2.832256|2.965541|2.516068|2.163346|14.970965|4.363505|3.962938|7.738368|5.677001|3.543200|2.958834|3.190845|3.924581|4.909136|0.106765|2.931124|3.774344|0.067743|5.073127|0.135846|7.970615|6.897672|8.005590|14.433231|53.358707| |1.725255|3.491122|2.016191|3.278080|2.358006|2.704183|3.319593|3.395228|2.787368|2.388559|16.145039|5.320069|5.231252|10.492408|7.672046|4.371466|3.550986|3.898920|5.095175|6.026629|0.129731|3.431105|4.427369|0.077641|7.574482|0.204273|13.675811|8.022015|7.042997|8.408166|19.677431|36.858105| |17.639655|16.410923|7.215244|12.863901|4.740851|4.249796|3.255059|2.847727|2.980279|3.686130|27.440275|3.926780|2.475707|4.153752|3.051232|2.207990|2.179635|1.964396|1.886032|2.324136|0.044958|1.672322|2.453594|0.049476|1.962853|0.055507|1.743771|1.605415|1.466545|1.443191|2.087172|1.687167|0.500000| |17.663384|16.905644|5.947203|9.229568|4.389242|4.228367|3.272277|2.799491|2.843330|3.403305|24.579223|4.074251|2.513879|4.100118|3.157014|2.365625|2.339718|2.049917|1.931373|2.356211|0.045154|1.708144|2.546736|0.051776|1.996535|0.055302|1.779567|1.659561|1.512985|1.473030|2.106988|1.699306|0.298296|0.500000| |17.648593|16.430084|7.237314|12.898974|4.735457|4.038044|3.141794|2.826404|3.033743|3.814293|29.751504|3.736235|2.328370|3.898762|2.867813|2.102223|2.032370|1.817195|1.749700|2.150375|0.041709|1.541920|2.260395|0.045556|1.838833|0.051441|1.666575|1.548858|1.429906|1.411256|2.030174|1.622341|0.300279|0.298615|0.500000| |5.234005|14.306720|7.216271|9.015267|8.968036|17.752281|8.947012|5.662946|4.990765|5.672969|31.371633|9.914711|5.018996|7.642385|5.589989|3.923079|3.560341|3.010617|2.904786|3.335154|0.063239|2.314645|3.474585|0.067715|3.206932|0.089592|2.709912|2.398080|2.112560|2.063906|3.044009|2.568927|0.132314|0.137926|0.119661|0.500000| |2.585432|5.687520|3.552599|5.518508|4.931055|5.661832|8.897847|17.785873|8.961467|5.642729|31.927334|9.605031|6.627773|13.261710|6.271038|3.787958|3.008758|2.792048|3.027968|3.484100|0.069350|2.254589|3.179518|0.059447|3.874692|0.111795|3.685453|3.060832|2.805292|2.969892|4.738736|3.995608|0.068375|0.067730|0.067865|0.124318|0.500000| |2.743004|5.977640|4.080800|6.704470|5.652508|4.991392|5.666791|8.961901|17.759853|8.957143|55.393323|5.665703|3.741531|7.188068|4.029162|2.621043|2.248281|2.103266|2.218560|2.671464|0.053618|1.782682|2.501638|0.047835|2.624045|0.076271|2.513593|2.200298|2.080142|2.201788|3.391940|2.700355|0.072662|0.069164|0.074713|0.108222|0.216423|0.500000| |3.244008|7.312638|3.898816|5.635312|4.857388|7.479258|9.320984|5.824879|4.326185|4.076534|23.946175|26.139367|9.367319|10.905225|10.344898|7.431078|5.596470|4.305825|4.129600|4.358991|0.080437|2.939250|4.535624|0.085590|4.831120|0.125407|3.879245|3.357089|2.819065|2.678853|3.944595|3.468454|0.084085|0.090502|0.079742|0.223929|0.146096|0.099046|0.500000| |2.077232|4.229825|2.289579|3.585983|2.621992|3.212268|3.789638|3.325880|2.691464|2.455198|16.163269|7.102585|5.949312|8.209633|12.460273|17.569668|8.837079|6.878991|6.478511|6.198308|0.109040|4.076966|6.480377|0.115971|7.090672|0.143055|6.452181|6.598200|4.777031|3.921556|5.268035|4.647414|0.055061|0.059027|0.053217|0.091369|0.097564|0.068277|0.153660|0.500000| |2.549496|5.348742|2.827490|4.293702|3.285161|4.278735|5.030054|4.010123|3.169977|2.947589|18.732107|10.489799|7.142843|8.819107|12.377147|17.697558|8.798260|5.650049|5.045794|5.047713|0.090104|3.434823|5.548133|0.103800|5.610002|0.128094|4.628157|4.284923|3.436908|3.070351|4.313988|3.775443|0.066535|0.072965|0.064235|0.126031|0.111355|0.077522|0.273596|0.306687|0.500000| |2.136538|4.222159|2.205558|3.470689|2.402648|2.909367|3.133406|2.666196|2.264791|2.173084|14.595241|5.490426|4.191605|6.058949|7.650996|8.787684|17.557745|8.888692|5.789449|6.089242|0.101575|4.695498|9.028619|0.180897|4.808963|0.109681|3.991038|4.080438|3.231760|2.741819|3.683584|3.132512|0.057106|0.062341|0.053946|0.087981|0.074214|0.057132|0.129223|0.219748|0.206026|0.500000| |2.504598|5.033265|2.610766|4.051709|2.853895|3.588449|3.800547|3.069875|2.577220|2.504799|16.440379|6.880012|5.161308|7.193786|9.117550|8.741956|17.551913|8.938611|6.090926|6.193628|0.103652|4.616242|8.556771|0.164498|5.240195|0.126596|3.903180|3.622299|2.887875|2.568882|3.606488|3.158663|0.067612|0.072809|0.061791|0.112793|0.083167|0.063646|0.169500|0.173392|0.215418|0.301354|0.500000| |1.555222|2.978794|1.631502|2.689953|1.749542|1.988439|2.134115|1.960996|1.733740|1.651768|11.579567|3.383408|2.842345|4.829716|4.673811|3.400738|4.091803|5.882930|5.890065|12.203383|0.210738|17.818065|12.196549|0.211158|4.100094|0.107771|3.612642|3.632573|3.022029|2.647243|3.585348|2.993051|0.043273|0.044010|0.039907|0.057496|0.055952|0.045324|0.070326|0.092933|0.080209|0.106829|0.104439|0.500000| |1.656501|3.285199|1.815994|2.931386|2.040919|2.371619|2.736848|2.575678|2.172703|1.973441|13.500286|4.600794|4.062943|6.614078|7.437808|5.771331|5.118483|5.953940|6.965953|7.981623|0.148022|4.893344|6.691229|0.114740|6.766399|0.140197|8.845262|17.698404|8.952148|5.683350|6.755962|5.657518|0.044684|0.046630|0.043008|0.066176|0.077553|0.057099|0.093083|0.209370|0.125713|0.135478|0.111231|0.112853|0.500000| |1.425540|2.802476|1.570475|2.571949|1.758522|1.973593|2.261407|2.237913|1.942911|1.749065|12.284245|3.564156|3.011865|5.215339|4.776949|3.531995|3.120787|3.366060|3.796191|4.903437|0.100944|3.157766|4.152928|0.076082|4.044340|0.096935|5.641271|8.878078|17.743055|8.897289|7.762160|5.042800|0.038402|0.039843|0.037612|0.053925|0.068592|0.052530|0.070546|0.118552|0.086685|0.085317|0.074113|0.079784|0.214405|0.500000| |1.385455|2.735676|1.566604|2.589294|1.774785|1.953581|2.268101|2.353709|2.064952|1.816939|12.889602|3.434431|2.919045|5.392928|4.259280|2.912292|2.522226|2.683125|3.107464|4.040565|0.086833|2.548787|3.300649|0.060715|3.586238|0.093087|5.023184|5.674178|8.894520|17.721538|12.719914|5.913534|0.037439|0.038187|0.036830|0.052073|0.074349|0.057261|0.065603|0.091157|0.073964|0.066842|0.062570|0.065366|0.124417|0.213632|0.500000| |1.803134|3.672670|2.151350|3.504855|2.547143|2.913074|3.629912|3.801538|3.094613|2.609330|17.492295|5.667332|5.718365|13.028463|7.550001|4.090739|3.362794|3.647816|4.703730|5.596068|0.120957|3.219260|4.163265|0.073509|7.055901|0.223466|8.892216|5.674475|5.041560|5.913400|12.732081|17.732272|0.049215|0.048894|0.047036|0.075693|0.126572|0.083466|0.099468|0.114334|0.100602|0.081340|0.085827|0.078578|0.123828|0.109085|0.129991|0.500000|
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