Version2.2 2021-02-10T20:22:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCN1[C@H](c2c(n[nH]c2C1=O)c3cc(c(cc3O)C)Cl)c4ccc(cc4)Cl C39914301 RHF 6-31G(d) (6D,7F) CCCCN1[C@H](c2c(n[nH]c2C1=O)c3cc(c(cc3O)C)Cl)c4ccc(cc4)Cl C01[X(C22H21Cl2N3O2)] 144 C1 485 CCCCN1[C@@H](c2ccc(cc2)Cl)c2c(C1=O)[nH]nc2c1cc(Cl)c(cc1O)C CCCCN1[C@@H](c2ccc(cc2)Cl)c2c(C1=O)[nH]nc2c1cc(Cl)c(cc1O)C CCCCN1[C@@H](c2ccc(Cl)cc2)c3c([nH]nc3c4cc(Cl)c(C)cc4O)C1=O InChIKey=QLRCFQNUSURQAC-NRFANRHFSA-N InChI=1S/C22H21Cl2N3O2/c1-3-4-9-27-21(13-5-7-14(23)8-6-13)18-19(25-26-20(18)22(27)29)15-11-16(24)12(2)10-17(15)28/h5-8,10-11,21,28H,3-4,9H2,1-2H3,(H,25,26)/t21-/m0/s1 InChI=1/C22H21Cl2N3O2/c1-3-4-9-27-21(13-5-7-14(23)8-6-13)18-19(25-26-20(18)22(27)29)15-11-16(24)12(2)10-17(15)28/h5-8,10-11,21,28H,3-4,9H2,1-2H3,(H,25,26)/t21-/m0/s1/f/h26H CCCCN1[C@H](c2c(n[nH]c2C1=O)c3cc(c(cc3O)C)Cl)c4ccc(cc4)Cl C01[X(C22H21Cl2N3O2)] 144 C01 485 CCCCN1[C@@H](c2ccc(cc2)Cl)c2c(C1=O)[nH]nc2c1cc(Cl)c(cc1O)C CCCCN1C(=O)[C]2[C]([C]([N][NH]2)[C]2[CH][C]([C]([CH][C]2O)C)Cl)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)Cl CCCCN1[C@@H]([C]2[CH][CH][C](Cl)[CH][CH]2)[C]3[C]([N]N[C]3C1=O)[C]4[CH][C](Cl)[C](C)[CH][C]4O InChIKey=QLRCFQNUSURQAC-NRFANRHFSA-N InChI=1S/C22H21Cl2N3O2/c1-3-4-9-27-21(13-5-7-14(23)8-6-13)18-19(25-26-20(18)22(27)29)15-11-16(24)12(2)10-17(15)28/h5-8,10-11,21,28H,3-4,9H2,1-2H3,(H,25,26)/t21-/m0/s1 InChI=1/C22H21Cl2N3O2/c1-3-4-9-27-21(13-5-7-14(23)8-6-13)18-19(25-26-20(18)22(27)29)15-11-16(24)12(2)10-17(15)28/h5-8,10-11,21,28H,3-4,9H2,1-2H3,(H,25,26)/t21-/m0/s1/f/h26H 3019.1237865845 -2077.3702948 1-A 14556.3841 112 373 485 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83220 -104.82465 -20.58418 -20.54648 -15.67258 -15.62158 -15.60568 -11.37514 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1.00783 1.00783 1.00783 1.00783 1.00783 11845.7918 17884.3171 23021.1523 0.99970 0.00138 0.02458 -0.00156 0.99997 0.00722 -0.02457 -0.00726 0.99967 1 0.00731 0.00484 0.00376 0.15235 0.10091 0.07839 18.60 29.50 30.90 42.43 62.73 84.52 93.59 108.20 116.73 157.39 173.73 202.18 223.68 230.12 244.51 291.47 307.44 360.06 362.92 374.83 378.47 389.43 436.19 470.35 480.16 498.04 516.65 540.13 578.40 601.59 616.34 641.87 660.35 675.64 729.40 751.43 779.11 825.88 858.13 870.88 915.08 923.04 990.02 999.22 1018.42 1053.03 1073.41 1097.01 1111.85 1127.02 1136.23 1158.14 1182.45 1185.07 1220.21 1246.21 1312.96 1344.36 1359.42 1382.42 1407.56 1412.94 1451.24 1456.18 1489.60 1536.29 1564.61 1574.75 1586.95 1599.63 1612.36 1632.58 1638.19 1683.95 1705.39 1721.65 1741.03 1752.83 1769.58 1785.49 1808.42 1835.70 1879.18 1879.98 1891.57 1908.40 1927.07 1978.62 2005.06 2020.53 2034.34 2042.32 2059.13 2078.22 2093.53 2126.18 2137.63 2151.02 2193.77 2217.98 2254.03 2255.79 2259.35 2269.52 2273.33 2306.23 2335.12 2343.72 2352.11 2353.46 2360.79 2365.50 2366.17 2382.63 2408.02 2420.22 2475.40 2518.60 2552.16 2561.65 2601.15 2635.22 2854.03 4587.59 4591.70 4605.10 4625.53 4630.29 4639.65 4657.88 4675.13 4694.79 4700.40 4715.63 4746.97 4756.24 4837.72 4863.90 4878.71 4898.56 4900.19 4932.62 5642.42 5723.40 0.424115 0.449369 0.450314 0.364738 -2076.946180 -2076.920925 -2076.919981 -2077.005557 2.870233D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE CCCCN1[C@H](c2c(n[nH]c2C1=O)c3cc(c(cc3O)C)Cl)c4ccc(cc4)Cl C39914301 RHF 6-31G(d) (6D,10F) C1 429.101083 |X|Y|Z| 90.214206 66.807123 44.210545 64.348909 20 6 7 17 3 |36.858105| |12.466773|36.858105| |7.479590|12.453791|36.858105| |4.875887|7.503757|12.459485|36.858105| |3.780377|4.957860|7.641479|13.118232|53.358707| |3.288601|4.033590|5.670253|7.412014|17.595953|36.858105| |3.575642|4.253536|6.088513|6.715697|12.378391|17.552821|0.500000| |2.751857|3.212263|4.270877|5.138691|11.297338|12.600200|0.245902|36.858105| |2.318177|2.607627|3.275366|3.713634|6.981072|6.782494|0.163364|13.387144|36.858105| |2.164957|2.411614|2.979564|3.341859|6.096980|5.100014|0.124483|8.567674|14.490901|53.358707| |2.360307|2.670547|3.361455|3.851610|7.289632|5.411801|0.127495|8.744362|8.903301|19.472197|53.358707| |2.229479|2.494548|3.063918|3.446045|6.130056|4.314374|0.104848|6.047358|6.196771|12.814529|26.098703|0.500000| |2.766362|3.241314|4.311130|5.239213|11.626602|8.166919|0.174271|14.140331|8.693442|11.893427|19.506198|0.251117|36.858105| |3.310244|4.092050|5.756284|7.757218|19.052910|7.961098|0.172407|8.139815|5.358333|7.094864|9.846170|0.171177|12.881401|36.858105| |3.301649|4.040828|5.323623|6.639643|11.290244|5.369532|0.127378|5.452479|4.141737|5.818042|8.007334|0.157899|7.883951|15.924864|73.516695| |2.095803|2.311171|2.803502|3.082895|5.340641|5.218892|0.137573|7.234978|12.905912|10.673466|7.310088|0.119941|5.226602|3.860377|5.616879|36.858105| |2.181012|2.395173|2.883723|3.119140|5.211186|5.343722|0.151865|6.142266|7.678955|7.062739|5.627023|0.095408|4.366549|3.522884|5.147797|13.675292|36.858105| |1.948180|2.101891|2.447285|2.595893|4.125944|3.936470|0.113444|4.260365|5.072681|5.360555|4.402886|0.077891|3.326678|2.811830|4.260026|7.884077|13.873160|36.858105| |1.721030|1.842368|2.114759|2.240198|3.530502|3.201915|0.089923|3.581604|4.426507|5.057642|4.087580|0.074015|2.953482|2.487282|3.850106|6.735889|7.899716|13.655486|36.858105| |1.680258|1.805545|2.085811|2.230164|3.577373|3.184966|0.086977|3.780891|5.032082|6.025267|4.626316|0.084023|3.190003|2.602561|4.039956|7.894215|6.961435|8.041642|13.791559|36.858105| |1.822195|1.980600|2.335960|2.535430|4.216899|3.800845|0.100946|4.917374|7.551790|8.889105|6.138690|0.107806|4.077020|3.137973|4.777968|13.619725|7.974206|6.887283|7.837061|13.693363|36.858105| 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|2.920216|3.493627|4.150667|4.949514|7.312768|7.551734|0.205895|5.182059|4.235723|4.559892|4.475162|0.078612|4.025143|4.022940|5.846844|4.130147|4.940114|4.126356|3.239553|2.985359|3.244757|4.927716|2.738905|33.792974|13.760354|36.858105| |2.543971|2.988053|3.329813|3.899371|5.493012|5.001701|0.133712|3.928921|3.443151|3.864383|3.767891|0.067818|3.238426|3.239048|4.917515|3.480194|4.088829|3.700640|3.016949|2.753475|2.894204|4.454221|2.645160|31.604023|7.887315|13.718237|36.858105| |2.296697|2.710327|2.986512|3.610465|5.143884|4.434705|0.111460|3.706520|3.305377|3.809625|3.737944|0.067926|3.160742|3.153742|4.858642|3.292656|3.651131|3.321627|2.834482|2.662434|2.816113|4.433461|2.499699|26.886940|6.867266|7.988961|13.824636|36.858105| |2.304185|2.762501|3.119282|3.968997|5.930662|5.001750|0.116537|4.301870|3.756033|4.365634|4.354470|0.078602|3.723428|3.696744|5.625611|3.565858|3.728374|3.254500|2.829121|2.761638|3.027734|4.857793|2.440673|24.657297|7.900772|6.890172|7.919928|13.734393|36.858105| |2.571080|3.143616|3.756280|5.075158|8.404676|7.511847|0.155366|6.113125|4.849431|5.438761|5.547692|0.096672|5.069665|4.994352|7.129567|4.270732|4.340332|3.535934|3.011999|2.995660|3.433657|5.485047|2.515840|25.696668|13.685069|7.976840|6.875756|7.977525|13.807559|36.858105| |1.969083|2.262542|2.397886|2.780190|3.850924|3.155344|0.081922|2.787209|2.592226|3.099888|3.032479|0.056444|2.472686|2.470512|3.945624|2.637338|2.883503|2.770459|2.465864|2.310273|2.368993|3.801339|2.270892|23.061883|4.218581|4.772257|7.045689|10.937490|7.036447|4.775328|448.794386| |17.554058|8.779299|5.458733|4.050425|4.358200|2.829670|0.084004|2.405648|2.062024|2.637576|2.856560|0.055505|2.419090|2.850692|5.111382|1.885943|1.962758|1.777129|1.583138|1.543607|1.659968|2.787634|1.442138|14.519907|2.615784|2.626386|2.353217|2.146809|2.138365|2.336046|15.083468|0.500000| |17.536742|8.773001|6.773647|4.500285|4.973340|3.338954|0.104537|2.777991|2.359316|2.959958|3.171428|0.060606|2.720784|3.153500|5.427020|2.164630|2.290253|2.055864|1.800867|1.740286|1.874633|3.103590|1.626733|16.922429|2.988959|3.046967|2.633465|2.327253|2.297107|2.555685|15.988270|0.301718|0.500000| |17.542531|8.778408|6.781456|4.506912|4.980610|3.141515|0.094167|2.716866|2.305822|2.978633|3.280640|0.063925|2.795005|3.350201|6.095867|2.066362|2.118877|1.888430|1.682521|1.657776|1.806979|3.049988|1.515225|15.103238|2.742195|2.663386|2.317699|2.117988|2.153636|2.420566|14.628039|0.301699|0.301619|0.500000| |8.861240|17.507194|8.849243|6.895053|6.292726|3.963546|0.115932|3.088012|2.525376|3.136284|3.411479|0.064634|3.026665|3.705413|6.335833|2.278407|2.400067|2.125212|1.852676|1.797229|1.953099|3.233012|1.660241|17.328400|3.778366|3.800603|3.307503|2.961869|2.947709|3.278254|19.862808|0.212915|0.210684|0.172992|0.500000| |8.863939|17.516854|8.862342|6.913806|6.305313|3.645950|0.102310|3.004902|2.460353|3.158133|3.547141|0.068667|3.128619|4.032887|7.468075|2.165279|2.206072|1.942847|1.725323|1.707320|1.877371|3.172830|1.542926|15.401158|3.315167|3.126717|2.740751|2.564364|2.662528|3.007579|17.429400|0.212940|0.172969|0.210879|0.303831|0.500000| |6.853044|8.838936|17.535610|8.895515|9.517421|5.106703|0.149886|4.216001|3.281898|4.189221|4.846858|0.091669|4.508648|6.147614|10.783199|2.760966|2.769339|2.348262|2.057314|2.056961|2.322697|3.905251|1.793648|18.043047|3.950112|3.531554|2.884693|2.639326|2.795413|3.365182|17.306805|0.140194|0.168539|0.203295|0.173488|0.211748|0.500000| |6.870551|8.852448|17.503527|8.839031|9.459256|6.107139|0.206931|4.452373|3.439769|4.136560|4.513726|0.082620|4.214714|5.136014|8.000983|3.007334|3.186135|2.693932|2.284253|2.219956|2.470483|4.018032|1.986068|21.395429|4.810525|4.605796|3.569191|3.077431|3.128654|3.754443|19.673281|0.140414|0.203697|0.169097|0.211585|0.173719|0.303051|0.500000| |4.527376|6.853708|8.810388|17.579688|12.565886|7.037803|0.178506|4.689659|3.497025|4.193249|4.645732|0.084678|4.471863|5.828164|8.902654|3.013055|3.135461|2.643580|2.261727|2.218014|2.483303|4.069160|1.962976|20.680108|6.945396|5.975188|4.711417|4.290848|4.605010|5.742400|25.763290|0.108515|0.119279|0.111165|0.206665|0.171450|0.173736|0.210406|0.500000| 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