Version2.0 2020-07-31T22:55:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2c(cc1Cl)C(=O)N[C@]3(N2)CCC(=O)N(CC3)CC(=O)NC4CCCC4 C19345885 RHF 6-31G(d) (6D,7F) c1cc2c(cc1Cl)C(=O)N[C@]3(N2)CCC(=O)N(CC3)CC(=O)NC4CCCC4 C01[X(C20H25Cl1N4O3)] 153 C1 474 O=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1c(N2)ccc(c1)Cl)NC1CCCC1 O=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1c(N2)ccc(c1)Cl)NC1CCCC1 Clc1ccc2N[C@@]3(CCN(CC(=O)NC4CCCC4)C(=O)CC3)NC(=O)c2c1 InChIKey=UIZHJUHYQIEOJE-HXUWFJFHSA-N InChI=1S/C20H25ClN4O3/c21-13-5-6-16-15(11-13)19(28)24-20(23-16)8-7-18(27)25(10-9-20)12-17(26)22-14-3-1-2-4-14/h5-6,11,14,23H,1-4,7-10,12H2,(H,22,26)(H,24,28)/t20-/m1/s1 InChI=1/C20H25ClN4O3/c21-13-5-6-16-15(11-13)19(28)24-20(23-16)8-7-18(27)25(10-9-20)12-17(26)22-14-3-1-2-4-14/h5-6,11,14,23H,1-4,7-10,12H2,(H,22,26)(H,24,28)/t20-/m1/s1/f/h22,24H c1cc2c(cc1Cl)C(=O)N[C@]3(N2)CCC(=O)N(CC3)CC(=O)NC4CCCC4 C01[X(C20H25Cl1N4O3)] 153 C01 474 O=C(CN1CC[C@@]2(CCC1=O)NC(=O)c1c(N2)ccc(c1)Cl)NC1CCCC1 O=C(CN1CC[C@@]2(CCC1=O)NC(=O)[C]1[C]([CH][CH][C]([CH]1)Cl)N2)NC1CCCC1 Cl[C]1[CH][CH][C]2N[C@@]3(CCN(CC(=O)NC4CCCC4)C(=O)CC3)NC(=O)[C]2[CH]1 InChIKey=UIZHJUHYQIEOJE-HXUWFJFHSA-N InChI=1S/C20H25ClN4O3/c21-13-5-6-16-15(11-13)19(28)24-20(23-16)8-7-18(27)25(10-9-20)12-17(26)22-14-3-1-2-4-14/h5-6,11,14,23H,1-4,7-10,12H2,(H,22,26)(H,24,28)/t20-/m1/s1 InChI=1/C20H25ClN4O3/c21-13-5-6-16-15(11-13)19(28)24-20(23-16)8-7-18(27)25(10-9-20)12-17(26)22-14-3-1-2-4-14/h5-6,11,14,23H,1-4,7-10,12H2,(H,22,26)(H,24,28)/t20-/m1/s1/f/h22,24H 2728.5809052150 -1673.8593504 1-A 19409.3443 107 367 474 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82914 -20.53234 -20.52848 -20.52547 -15.59213 -15.58973 -15.58869 -15.58426 -11.35970 -11.34896 -11.34682 -11.33168 -11.30657 -11.29982 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50 51 52 53 6 6 6 6 6 6 17 6 8 7 6 7 6 6 6 8 7 6 6 6 6 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 15.99491 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4923.5117 31747.8686 34321.3909 0.99993 -0.01175 0.00224 0.01175 0.99993 0.00278 -0.00227 -0.00276 0.99999 1 0.01759 0.00273 0.00252 0.36656 0.05685 0.05258 14.79 24.80 34.60 52.77 57.34 80.38 88.19 106.93 124.01 139.48 165.86 189.98 231.01 236.52 276.84 283.84 339.58 403.99 422.91 439.96 481.61 516.24 533.75 545.54 550.49 596.49 612.10 654.21 677.72 696.76 706.02 719.65 735.08 762.84 780.86 816.95 837.01 857.92 874.89 923.46 948.29 966.19 979.50 986.97 1054.51 1068.71 1113.48 1143.64 1158.35 1199.86 1230.21 1243.58 1277.24 1280.27 1327.65 1351.58 1359.38 1369.03 1387.95 1401.95 1460.90 1467.88 1486.63 1488.09 1515.95 1526.86 1530.23 1554.19 1569.59 1585.02 1622.93 1625.27 1651.15 1701.85 1716.99 1723.59 1733.16 1757.86 1761.17 1770.71 1800.64 1835.01 1863.17 1873.24 1901.49 1907.40 1940.63 1948.71 1960.84 1979.84 1996.60 1996.99 2013.80 2052.01 2058.03 2064.91 2087.47 2093.44 2116.04 2126.00 2133.40 2150.29 2160.73 2184.26 2200.45 2214.27 2233.15 2257.56 2278.09 2292.26 2304.46 2325.59 2336.94 2344.57 2345.95 2359.02 2365.75 2368.14 2375.68 2386.64 2404.99 2406.41 2470.53 2549.55 2605.37 2782.99 2809.77 2829.55 4585.57 4605.42 4625.61 4628.08 4635.59 4652.17 4664.58 4671.80 4674.16 4685.52 4688.70 4691.56 4711.19 4713.04 4719.74 4735.81 4758.57 4774.09 4779.23 4868.19 4898.04 4928.11 5413.62 5519.00 5559.60 0.474976 0.498882 0.499826 0.416500 -1673.384374 -1673.360468 -1673.359524 -1673.442851 2.794801D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE c1cc2c(cc1Cl)C(=O)N[C@]3(N2)CCC(=O)N(CC3)CC(=O)NC4CCCC4 C19345885 RHF 6-31G(d) (6D,10F) C1 404.161519 |X|Y|Z| 46.275283 28.544185 128.269753 55.334628 24 6 7 20 4 |36.858105| |13.801973|36.858105| |7.936096|13.710404|36.858105| |6.893125|7.943794|13.719099|36.858105| |7.930433|6.856171|7.891244|13.705471|36.858105| |13.721688|7.949387|6.876864|7.983111|13.844596|36.858105| |7.030704|4.767297|4.221129|4.767203|7.039828|10.929991|448.794386| |4.478967|5.059644|7.640709|12.777280|7.657684|5.082538|29.472737|36.858105| |3.810175|4.005393|5.303507|8.051028|6.729617|4.534356|28.584950|15.875712|73.516695| |3.826422|4.602299|6.927519|7.941148|5.187682|3.981132|24.034016|14.008764|15.068004|53.358707| |3.956883|5.159805|7.814723|6.762613|4.545409|3.804799|22.797957|7.670756|9.479002|17.707962|36.858105| |5.160239|7.848462|13.463868|7.816791|5.133289|4.551918|25.798309|6.666785|8.353099|10.882076|13.120146|53.358707| |3.128749|3.923939|5.129477|4.526416|3.402685|2.979688|18.850200|5.154652|7.281538|10.762731|12.425779|10.678934|36.858105| |2.877544|3.612169|4.304178|3.625875|2.879802|2.649358|17.122899|3.786024|5.576353|6.763619|7.303345|8.591373|12.395211|36.858105| |2.549940|3.090459|3.564348|3.122822|2.565557|2.376608|15.727967|3.273455|4.979649|5.604937|5.624051|6.430100|7.395386|12.561232|36.858105| |2.204806|2.603699|2.921631|2.618258|2.211753|2.068305|14.001616|2.751236|4.309093|4.568221|4.213424|5.006507|5.432600|8.043863|15.829405|73.516695| |2.688681|3.237317|3.743884|3.317925|2.732859|2.522321|16.639429|3.448765|5.232748|5.768489|5.824867|6.501651|6.232730|7.735573|14.010680|15.123401|53.358707| |3.314823|4.115965|4.868363|4.159140|3.335796|3.070125|19.594276|4.127989|6.024250|6.733659|7.338757|8.462143|6.192548|6.637495|7.707475|9.498934|17.742455|36.858105| |3.686941|4.582614|6.140199|5.610609|4.159760|3.572255|22.040070|6.011904|8.224830|10.558816|12.373462|10.629126|7.454575|6.057818|5.900988|7.737000|10.368888|12.473941|36.858105| |2.314681|2.684632|2.987003|2.731116|2.343910|2.193676|14.918807|2.826863|4.453532|4.497700|4.107946|4.826986|4.295094|5.052623|8.024662|12.851100|17.968290|7.622270|5.249786|36.858105| |2.208300|2.544053|2.713507|2.436531|2.136579|2.054794|14.151923|2.437159|3.859584|3.757885|3.390582|4.293718|3.515778|4.304843|6.153741|10.792993|10.517548|5.859121|4.077900|12.470530|36.858105| |2.401783|2.797529|2.912437|2.546198|2.236616|2.187527|14.969785|2.473508|3.874502|3.765984|3.457109|4.598151|3.493334|4.349483|5.696582|9.385814|9.356457|6.096277|4.097757|7.997552|15.855991|73.516695| |1.912660|2.156714|2.277631|2.085946|1.862671|1.797796|12.628416|2.101559|3.393958|3.196099|2.769937|3.520549|2.901639|3.442686|4.631948|8.888471|7.130390|4.184005|3.221543|7.848949|14.118847|15.040989|53.358707| |1.776277|1.980949|2.045364|1.868939|1.694090|1.659429|11.805280|1.856648|3.016913|2.775776|2.371299|3.107269|2.467553|2.910033|3.641380|6.973866|5.315601|3.361062|2.676618|5.006285|7.764029|12.063720|17.886559|36.858105| |1.577017|1.729514|1.783165|1.658551|1.522754|1.490916|10.764215|1.658252|2.733319|2.451454|2.040626|2.661215|2.110095|2.404606|2.917145|5.583631|4.241684|2.747481|2.289196|3.916177|5.110416|7.993957|10.453578|12.441617|36.858105| |1.466290|1.598899|1.628971|1.511631|1.398106|1.380635|10.045712|1.501008|2.481136|2.203556|1.821552|2.415258|1.889230|2.153256|2.523847|4.836041|3.557006|2.353432|1.996031|3.091056|3.902806|6.569972|6.938307|7.832958|12.344943|36.858105| |1.532621|1.687217|1.712491|1.568948|1.442118|1.428761|10.324637|1.550117|2.543181|2.290025|1.914750|2.567064|2.012371|2.350374|2.740456|5.321159|3.747794|2.460388|2.065395|3.163020|4.097271|7.174978|6.927264|7.924607|7.700553|12.256830|36.858105| |1.692754|1.892743|1.945227|1.766922|1.600564|1.573259|11.207158|1.754563|2.851345|2.632627|2.243878|2.976428|2.393999|2.881993|3.510133|7.005039|4.758715|2.994448|2.438843|4.126084|5.763010|9.720241|10.283643|12.439195|7.940689|7.744924|12.411099|36.858105| |17.744807|8.928665|5.643997|4.964624|5.652387|8.919289|53.864080|3.576393|5.595345|4.302447|3.303126|5.688235|2.727625|2.584284|2.322959|3.624173|3.317327|2.943505|3.142601|2.138538|2.080983|4.052897|2.477048|1.713547|1.527088|1.432081|1.498837|1.639731|0.500000| |8.920161|17.731414|8.928996|5.653134|4.944503|5.646898|31.564788|4.119622|5.950537|5.448041|4.733276|9.827375|3.836173|3.755662|3.202027|4.810829|4.498749|4.147196|4.271928|2.743358|2.669151|5.341650|3.063681|2.088340|1.803831|1.678151|1.790775|2.012640|0.214618|0.500000| |5.632789|4.947400|5.639681|8.943114|17.767708|8.897017|53.321814|7.133369|13.389517|6.470688|3.965775|5.679720|3.079338|2.596224|2.350574|3.650899|3.405803|2.976250|3.705876|2.183719|1.980180|3.637294|2.378419|1.589844|1.443763|1.325545|1.358508|1.500373|0.124042|0.107450|0.500000| |3.204527|3.709345|5.085091|5.796903|4.276655|3.367742|21.358015|9.605513|14.029214|25.976403|8.969648|7.883652|7.307499|4.641504|4.008676|5.957737|5.561466|4.467333|6.623650|3.266930|2.681619|4.670435|3.150720|1.998615|1.781635|1.596324|1.649641|1.895548|0.075585|0.092117|0.114744|0.500000| |4.703395|6.858164|9.527433|6.327065|4.503965|4.113155|24.089363|5.655844|7.508928|9.207777|9.308007|25.897623|7.758488|6.463633|4.501516|6.419995|5.776735|5.022803|5.785738|3.221607|2.924279|5.559986|3.318725|2.179949|1.871327|1.717849|1.843267|2.130642|0.109324|0.187907|0.104145|0.145078|0.500000| |2.751637|3.308782|4.209557|3.987934|3.101759|2.690975|17.462843|4.805832|7.170011|9.945973|8.885631|7.717538|17.537729|8.831579|7.069296|9.854099|8.314059|5.570291|6.795386|4.411668|3.458128|5.867877|3.966808|2.443264|2.118309|1.880446|1.979991|2.354343|0.067276|0.088867|0.080339|0.222006|0.151769|0.500000| |3.099313|3.850981|4.967679|4.437061|3.372580|2.959552|18.799726|5.052559|7.260981|10.059323|8.972475|9.806831|17.549672|8.875562|5.518832|7.984732|6.321962|4.669609|5.496515|3.476474|2.978532|5.319183|3.443835|2.207127|1.911091|1.738334|1.858844|2.177904|0.075227|0.104316|0.085084|0.190172|0.231085|0.304782|0.500000| |2.567462|3.141573|3.629879|3.137991|2.561296|2.376945|15.674864|3.296026|5.002507|5.713196|5.461200|6.757186|8.868075|17.627872|9.169788|14.052317|7.839092|4.859206|4.555808|4.279694|3.801649|6.745792|4.341383|2.758581|2.305976|2.097439|2.314326|2.823000|0.064966|0.091157|0.064959|0.112470|0.150002|0.204730|0.226348|0.500000| |3.192974|4.149895|4.783710|3.782905|3.011210|2.840270|18.131205|3.715307|5.407490|6.303840|6.908854|9.876050|8.769092|17.562995|8.921392|11.222964|9.222134|6.720785|5.789172|4.630808|4.251604|8.178280|4.569722|2.916637|2.384183|2.159796|2.382603|2.900833|0.079974|0.125296|0.073881|0.114842|0.211904|0.173540|0.202340|0.303286|0.500000| |3.164933|3.768065|4.249005|3.774354|3.169204|2.961407|19.333016|3.690505|5.567954|5.658462|5.470413|6.661064|4.628335|4.862056|5.770826|7.965405|12.647794|17.649952|8.935349|7.693552|6.179949|11.420189|6.018095|3.536264|2.912161|2.453967|2.511645|3.021713|0.079256|0.104907|0.079518|0.106454|0.112357|0.121385|0.103202|0.106993|0.137768|0.500000| |3.648371|4.730616|5.345342|4.219486|3.395378|3.229782|20.348014|3.936579|5.690956|6.232492|6.868261|9.576931|5.857008|6.814273|6.995893|8.883729|12.316993|17.618905|8.806848|6.028438|5.459302|11.304346|5.358704|3.312810|2.671569|2.340284|2.497026|3.026277|0.090589|0.139721|0.082221|0.111345|0.158595|0.136313|0.129007|0.138796|0.224851|0.306843|0.500000| |4.242609|5.162960|6.904523|6.630164|4.951563|4.191236|25.233551|6.510726|8.870984|9.581986|8.908266|9.883976|5.488880|4.639688|4.496879|6.278085|7.655436|8.928315|17.552369|4.373354|3.611213|6.604070|3.974128|2.485442|2.155299|1.892494|1.942381|2.250905|0.098387|0.127648|0.120352|0.161990|0.146846|0.139878|0.124588|0.102652|0.130080|0.227043|0.206169|0.500000| |3.139723|3.705400|4.767728|4.755052|3.704254|3.144484|20.142256|5.593110|8.224701|9.914736|8.865060|7.707295|6.700219|5.324627|5.572939|7.654345|9.813486|8.878611|17.545701|5.384600|3.945532|6.689553|4.367211|2.625400|2.285702|1.973957|2.015820|2.375193|0.075570|0.095916|0.095884|0.199716|0.127888|0.199022|0.139928|0.117089|0.132415|0.207829|0.173837|0.303652|0.500000| |2.328614|2.657555|2.954470|2.762220|2.398457|2.235818|15.298581|2.862933|4.558004|4.450184|3.937356|4.608293|3.868513|4.211124|5.837762|9.244163|12.536872|7.287585|5.336729|17.573789|8.967664|11.748721|9.046033|4.516299|3.745118|2.933003|2.898332|3.605329|0.059673|0.074262|0.062529|0.090084|0.083892|0.111382|0.088115|0.099587|0.109486|0.240662|0.153971|0.129116|0.158171|0.500000| |2.094445|2.401838|2.680378|2.495849|2.155430|2.006434|13.794214|2.638927|4.226995|4.223617|3.717098|4.309520|4.080697|4.729426|7.475410|14.129931|12.543877|5.669736|4.469116|17.649699|8.811808|10.549293|10.097023|4.773662|3.910859|3.080593|3.129574|4.082972|0.053883|0.067775|0.056434|0.087541|0.081715|0.121948|0.093391|0.117259|0.115363|0.152882|0.130181|0.103877|0.133354|0.302734|0.500000| |1.807141|2.027756|2.164534|2.009322|1.793928|1.716581|12.102456|2.057443|3.350536|3.146591|2.684696|3.346573|2.858765|3.335718|4.518198|9.062987|6.767994|3.860588|3.094658|7.534357|9.459609|10.913029|26.045573|9.073245|7.130241|4.763956|4.604684|6.471420|0.047595|0.058204|0.047107|0.064240|0.064682|0.081686|0.069403|0.087193|0.087793|0.111299|0.098542|0.077299|0.087956|0.178776|0.235347|0.500000| |1.867133|2.079272|2.117467|1.920465|1.749618|1.730411|12.315720|1.879668|3.042912|2.781905|2.387168|3.185333|2.430668|2.851270|3.475686|6.372591|5.187526|3.448258|2.713485|4.698274|7.384542|13.520075|12.692503|17.611473|8.846942|6.776296|6.969932|8.886516|0.050326|0.061336|0.045381|0.055053|0.061721|0.065882|0.060478|0.074084|0.081329|0.102911|0.096578|0.071101|0.072677|0.121555|0.117702|0.181334|0.500000| |1.576829|1.716267|1.765122|1.652652|1.527370|1.497281|10.865333|1.648576|2.727865|2.415607|1.996980|2.603542|2.028873|2.269841|2.724821|5.079704|4.066506|2.704020|2.269223|3.758793|4.742588|7.528196|8.979633|8.700284|17.572226|8.625557|5.666573|5.664167|0.042464|0.049457|0.040336|0.048737|0.050466|0.056641|0.050987|0.059838|0.062690|0.081433|0.072512|0.060113|0.063158|0.104551|0.102246|0.169501|0.217140|0.500000| |1.519254|1.665850|1.734721|1.625787|1.488725|1.446463|10.444121|1.644827|2.723637|2.445506|2.020806|2.599382|2.114726|2.395415|2.930737|5.735867|4.210620|2.667687|2.256893|3.928500|4.800070|7.179384|9.892570|8.860138|17.501182|8.767962|6.263073|6.830657|0.040677|0.047942|0.039394|0.049836|0.050905|0.059783|0.053217|0.064352|0.064820|0.077642|0.070962|0.058541|0.063523|0.103812|0.114579|0.221545|0.174630|0.302696|0.500000| |1.446637|1.566405|1.582045|1.469838|1.369636|1.360983|9.964171|1.449228|2.400225|2.108162|1.735199|2.320522|1.776179|2.003850|2.310872|4.336972|3.291105|2.232741|1.904502|2.816271|3.514784|6.113536|5.918177|6.283428|8.744170|17.568460|8.714798|5.861133|0.039464|0.045699|0.036081|0.042260|0.045745|0.048868|0.045551|0.053925|0.056345|0.065297|0.062069|0.050743|0.052079|0.075691|0.076559|0.110855|0.173605|0.221857|0.176533|0.500000| |1.362492|1.478916|1.511431|1.412759|1.310222|1.290380|9.434459|1.411442|2.347226|2.070095|1.693679|2.235262|1.765744|1.993080|2.316251|4.475202|3.228734|2.131623|1.840767|2.778066|3.348390|5.563197|5.824848|5.774515|8.732746|17.575291|8.659773|6.025375|0.036950|0.042904|0.034672|0.041899|0.044341|0.049172|0.045411|0.054427|0.055057|0.061306|0.058525|0.048470|0.050969|0.073533|0.078598|0.117527|0.137911|0.188956|0.226012|0.304301|0.500000| |1.564266|1.718171|1.723253|1.570016|1.449781|1.448531|10.491206|1.534845|2.513082|2.251570|1.885414|2.565508|1.960081|2.285111|2.612131|4.954190|3.590653|2.418284|2.028284|2.960389|3.838503|7.096677|6.084069|6.630263|6.068441|8.740021|17.552899|8.817932|0.042777|0.051020|0.037809|0.044734|0.051202|0.053003|0.050498|0.062193|0.065442|0.068809|0.069304|0.053465|0.054396|0.076077|0.079455|0.109344|0.189782|0.138323|0.135155|0.228666|0.179056|0.500000| |1.439735|1.580530|1.605472|1.476093|1.359167|1.345606|9.758954|1.463868|2.411123|2.162670|1.793813|2.405319|1.902791|2.213845|2.541374|4.993424|3.402404|2.231325|1.906574|2.812161|3.477036|6.054692|5.686532|5.700548|5.785332|8.632582|17.576468|8.703832|0.039149|0.046527|0.035664|0.043431|0.048378|0.052156|0.049302|0.061505|0.062011|0.062500|0.062904|0.049742|0.051865|0.071471|0.078713|0.110030|0.139785|0.124906|0.146512|0.184445|0.223012|0.303848|0.500000| |1.628492|1.821362|1.893243|1.732122|1.563295|1.524370|10.856134|1.741895|2.841376|2.634631|2.231163|2.915711|2.428034|2.923344|3.602837|7.538515|4.743778|2.899293|2.401947|4.123983|5.341215|8.453558|9.626016|8.864492|6.945565|6.522164|8.769414|17.510490|0.043601|0.053406|0.040886|0.053204|0.058294|0.067266|0.061477|0.080993|0.079766|0.080014|0.080053|0.060936|0.065864|0.098585|0.119712|0.192415|0.174720|0.139612|0.196269|0.135788|0.159938|0.174468|0.219229|0.500000| 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