Version2.2 2021-02-10T04:58:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(oc1)c2ccc(=O)n(n2)CCNC(=O)[C@H]3CCCN(C3)C(=O)NC4CC4 C44458707 RHF 6-31G(d) (6D,7F) c1cc(oc1)c2ccc(=O)n(n2)CCNC(=O)[C@H]3CCCN(C3)C(=O)NC4CC4 C01[X(C20H25N5O4)] 156 C1 485 O=C([C@H]1CCCN(C1)C(=O)NC1CC1)NCCn1nc(ccc1=O)c1ccco1 O=C([C@H]1CCCN(C1)C(=O)NC1CC1)NCCn1nc(ccc1=O)c1ccco1 O=C(NCCN1N=C(C=CC1=O)c2occc2)[C@H]3CCCN(C3)C(=O)NC4CC4 InChIKey=BKUYQPPNYULQRE-AWEZNQCLSA-N InChI=1S/C20H25N5O4/c26-18-8-7-16(17-4-2-12-29-17)23-25(18)11-9-21-19(27)14-3-1-10-24(13-14)20(28)22-15-5-6-15/h2,4,7-8,12,14-15H,1,3,5-6,9-11,13H2,(H,21,27)(H,22,28)/t14-/m0/s1 InChI=1/C20H25N5O4/c26-18-8-7-16(17-4-2-12-29-17)23-25(18)11-9-21-19(27)14-3-1-10-24(13-14)20(28)22-15-5-6-15/h2,4,7-8,12,14-15H,1,3,5-6,9-11,13H2,(H,21,27)(H,22,28)/t14-/m0/s1/f/h21-22H c1cc(oc1)c2ccc(=O)n(n2)CCNC(=O)[C@H]3CCCN(C3)C(=O)NC4CC4 C01[X(C20H25N5O4)] 156 C01 485 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0.8039 0.2786 0.7326 0.4009 0.3035 0.3236 0.2502 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 49 50 51 52 53 54 6 6 6 8 6 6 6 6 6 8 7 7 6 6 7 6 8 6 1 6 6 6 7 6 6 8 7 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 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 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 5061.2377 35505.1240 38679.7320 1.00000 -0.00102 -0.00123 0.00103 0.99998 0.00630 0.00122 -0.00630 0.99998 1 0.01711 0.00244 0.00224 0.35658 0.05083 0.04666 6.60 20.22 26.42 47.18 51.12 52.31 59.04 72.88 103.74 129.15 130.17 134.87 144.16 198.00 217.16 257.51 266.22 317.38 362.36 381.59 446.08 460.37 479.57 490.88 503.42 530.28 545.13 566.27 589.01 632.39 646.30 665.52 692.13 718.83 732.51 765.77 815.17 869.31 875.34 922.28 942.77 970.98 976.68 1017.49 1074.29 1139.15 1182.04 1199.87 1213.40 1218.60 1238.47 1246.88 1258.49 1280.62 1306.59 1331.42 1347.48 1361.96 1368.24 1375.34 1387.80 1394.46 1405.64 1451.72 1460.91 1467.49 1487.20 1533.73 1567.43 1592.58 1599.44 1616.91 1637.67 1639.60 1644.52 1675.85 1685.56 1720.41 1724.31 1731.24 1740.93 1753.31 1798.50 1810.50 1813.96 1839.87 1843.53 1869.53 1883.21 1885.16 1899.28 1928.64 1941.58 1959.11 1984.29 1995.75 2019.26 2036.34 2062.68 2086.30 2093.56 2121.71 2130.67 2142.24 2166.67 2178.46 2184.24 2198.88 2223.83 2236.09 2252.24 2263.96 2264.96 2272.92 2315.55 2341.78 2348.27 2358.19 2359.89 2368.32 2392.38 2399.05 2434.21 2443.59 2465.76 2532.18 2599.31 2662.03 2755.16 2783.49 2790.02 4600.34 4633.24 4639.76 4645.38 4663.17 4667.34 4700.49 4708.25 4735.98 4758.08 4761.49 4773.88 4785.33 4807.70 4812.09 4830.57 4871.84 4903.94 4909.35 4929.95 4953.23 4982.89 5014.42 5587.24 5646.91 0.481283 0.506704 0.507649 0.418223 -1343.107960 -1343.082538 -1343.081594 -1343.171020 2.999363D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE c1cc(oc1)c2ccc(=O)n(n2)CCNC(=O)[C@H]3CCCN(C3)C(=O)NC4CC4 C44458707 RHF 6-31G(d) (6D,10F) C1 399.190655 |X|Y|Z| 25.932630 48.992076 136.537117 55.770908 26 6 7 8 20 5 1 |36.858105| |13.263617|36.858105| |8.586323|14.176270|36.858105| |8.631273|8.619915|14.120259|73.516695| |14.220539|8.596834|8.780155|25.194213|36.858105| |5.182167|7.388121|12.985479|14.124967|5.382174|36.858105| |4.072965|4.962778|7.509774|12.016536|4.588005|13.159097|36.858105| |3.210735|3.841956|5.099062|8.162301|3.476968|7.969823|14.299366|36.858105| |2.964187|3.649806|4.503767|6.761480|3.044759|6.893351|7.857527|13.045820|36.858105| |2.499320|2.982277|3.506799|5.460118|2.553617|4.801693|5.385133|8.076911|15.795034|73.516695| |3.372066|4.419378|5.304952|7.272844|3.314070|8.430922|7.056437|8.010287|13.890284|15.037539|53.358707| |4.406593|6.406325|8.126606|9.567767|4.221017|14.944724|8.008709|6.915581|7.917046|9.696992|19.392683|53.358707| |2.915492|3.725471|4.055686|5.742673|2.777121|5.364489|4.581891|5.092748|7.794822|12.400437|17.768327|10.972840|36.858105| |2.657577|3.302522|3.505639|5.112390|2.525963|4.366382|3.863813|4.261307|5.951234|10.383198|10.493235|7.976383|12.462436|36.858105| |2.302864|2.777542|2.847625|4.266495|2.170239|3.343273|3.008768|3.267541|4.256443|7.848282|6.912019|5.752999|7.724560|13.163103|53.358707| |2.295747|2.754767|2.718789|4.070669|2.118718|3.053085|2.681743|2.803875|3.463285|6.153317|5.711772|5.181170|5.914920|7.759425|19.187032|36.858105| |2.573223|3.138237|2.999838|4.409490|2.320016|3.281800|2.778197|2.811152|3.385232|5.758239|5.798734|5.629299|5.711941|6.840685|11.568710|15.819830|73.516695| |1.959242|2.280959|2.244091|3.451839|1.820709|2.469138|2.229049|2.337148|2.805393|5.112605|4.380799|4.011586|4.215455|5.008834|10.673037|12.532330|14.179988|36.858105| |1.827098|2.108931|2.107223|3.278415|1.720081|2.340400|2.159647|2.300753|2.769103|5.181976|4.186368|3.751883|3.961921|4.829625|10.362826|8.891624|10.488942|17.550086|0.500000| |1.870175|2.141022|2.067200|3.213636|1.724534|2.209737|1.990775|2.047334|2.376406|4.258312|3.677040|3.501443|3.322591|3.886402|7.097685|7.548525|11.793421|12.419539|0.245540|36.858105| |1.639615|1.843569|1.785943|2.822224|1.523525|1.895463|1.735699|1.789245|2.047040|3.706258|3.090035|2.942553|2.717394|3.047811|5.293252|4.913327|7.837682|7.540406|0.189100|12.433377|36.858105| |1.609173|1.807316|1.750939|2.769616|1.495807|1.858157|1.702741|1.756616|2.010430|3.645269|3.034144|2.885434|2.676731|2.861309|4.886310|4.431890|7.156483|6.527317|0.160503|7.534829|12.448083|36.858105| |1.663566|1.887120|1.852012|2.914244|1.555858|2.000819|1.841194|1.925126|2.244146|4.125436|3.384377|3.144138|3.069130|3.229271|5.696354|5.025891|7.616684|7.712126|0.195792|6.553388|7.718056|13.046443|53.358707| |1.896401|2.196326|2.155786|3.329904|1.762358|2.360179|2.135270|2.235597|2.668136|4.866537|4.149780|3.814836|3.967095|4.184058|7.881750|7.641220|10.811933|12.378182|0.248228|7.580985|6.571299|7.881585|17.827979|36.858105| |1.539727|1.735251|1.727345|2.745169|1.457777|1.882119|1.765273|1.870808|2.180810|4.095221|3.202750|2.926372|2.865784|3.018135|5.244331|4.219340|6.279616|5.952189|0.179336|4.944771|5.798015|7.634551|18.758100|7.929685|36.858105| |1.568355|1.776222|1.791850|2.845543|1.496171|1.983196|1.878853|2.022410|2.392729|4.589084|3.469088|3.095930|3.140247|3.312818|5.820273|4.367877|6.287087|5.801328|0.189852|4.430095|4.687104|5.387764|11.440348|7.131529|15.809554|73.516695| |1.393539|1.550313|1.539836|2.474844|1.323362|1.659460|1.568021|1.653046|1.891136|3.539309|2.742409|2.537771|2.378932|2.490500|4.140665|3.289523|5.108919|4.340615|0.129062|4.024454|5.056052|6.620862|11.140203|5.235903|13.994011|15.098971|53.358707| |1.290339|1.426074|1.428353|2.316193|1.236026|1.543015|1.478098|1.568448|1.782274|3.371053|2.535671|2.334418|2.161257|2.254848|3.654040|2.786535|4.351732|3.469176|0.105982|3.203131|3.807971|4.452748|7.072730|3.936236|7.815191|12.303601|18.132213|36.858105| |1.195404|1.309721|1.309260|2.138891|1.147260|1.402878|1.348411|1.422955|1.595434|2.998557|2.258993|2.100667|1.890855|1.939712|3.054251|2.327209|3.733596|2.785749|0.082302|2.637845|3.093980|3.629788|5.444998|3.164218|5.172840|8.301611|10.343138|12.733921|36.858105| |1.261160|1.390688|1.401133|2.281574|1.214471|1.518058|1.465344|1.561902|1.769846|3.366559|2.492492|2.285403|2.105203|2.142245|3.389721|2.528207|3.989144|3.003582|0.090153|2.709456|3.053076|3.561725|5.791374|3.473211|5.903507|10.546949|10.236170|12.780238|12.708590|36.858105| |17.803319|8.456282|5.848683|10.454302|8.831064|4.058155|3.317286|2.726292|2.567174|3.935444|3.951351|4.962152|2.599573|2.407526|2.905607|2.162300|4.327567|1.870819|0.048316|1.811529|1.598468|1.569901|2.187512|1.816740|1.482029|2.663145|1.836473|1.247478|1.160334|1.216699|0.500000| |8.438871|17.817360|8.838755|10.452272|5.851832|6.385321|4.336977|3.568907|3.589480|5.290826|6.186231|8.902216|4.053708|3.599697|4.164091|3.112677|6.521530|2.537362|0.064088|2.387661|2.028561|1.987946|2.817113|2.440281|1.876323|3.392894|2.266773|1.516753|1.387161|1.470763|0.192831|0.500000| |8.609952|5.814257|6.036782|16.505508|17.839943|4.303519|3.966020|3.106813|2.699029|4.105939|3.884503|4.723810|2.427016|2.233574|2.647010|1.897138|3.653674|1.653732|0.043673|1.574401|1.404584|1.380119|1.948362|1.604592|1.349012|2.459840|1.678085|1.157582|1.079431|1.139981|0.195103|0.123037|0.500000| |4.130076|4.659999|6.931564|13.631810|5.008058|8.722955|17.763622|9.038379|5.575053|7.606428|6.877095|7.795506|3.644522|3.193089|3.513374|2.341413|4.319323|1.985795|0.053587|1.800534|1.586991|1.557485|2.273055|1.909225|1.605852|3.021495|1.961304|1.364949|1.254007|1.355593|0.093242|0.109297|0.124647|0.500000| |2.803825|3.215853|4.098475|6.983389|3.075774|5.611246|8.989109|17.755718|8.810532|12.957274|7.769105|6.776097|4.146077|3.636288|3.955316|2.500554|4.397695|2.135921|0.059132|1.882168|1.666840|1.637926|2.440489|2.050003|1.763484|3.400667|2.139062|1.506694|1.372998|1.508574|0.067317|0.083072|0.078711|0.212586|0.500000| |3.104547|4.047276|4.188126|5.803077|2.868969|5.201857|4.174660|4.321022|5.808733|9.088408|12.628957|10.801161|17.668718|8.849575|9.426322|6.267991|11.850803|4.398698|0.109149|3.508637|2.841530|2.840353|4.406614|4.286825|2.924483|5.548583|3.297849|2.165186|1.904341|2.102071|0.077485|0.128187|0.068982|0.094598|0.098896|0.500000| |2.575850|3.178182|3.468298|5.112046|2.490258|4.474330|4.111109|4.785936|7.382724|13.728017|12.546369|8.167037|17.648873|8.843608|9.573602|5.315134|8.556395|4.115604|0.110771|3.171228|2.671408|2.688140|4.318975|4.060741|3.043477|6.100108|3.412121|2.298996|2.005640|2.274754|0.064439|0.094176|0.061464|0.092936|0.113202|0.299858|0.500000| |2.477040|3.006336|3.277240|4.922295|2.410073|4.132746|3.909191|4.536105|6.448917|12.294841|9.596886|7.044727|8.868063|17.618586|12.595263|5.790211|8.965468|4.262826|0.121164|3.406698|2.770000|2.589714|3.962993|3.601720|2.814553|5.583749|3.211390|2.182859|1.881124|2.086080|0.062213|0.088146|0.059910|0.090122|0.110327|0.174087|0.212066|0.500000| |2.912234|3.672971|3.818087|5.473529|2.724679|4.617452|3.913258|4.086062|5.259011|8.576250|9.495490|8.396345|8.866726|17.625241|12.551656|7.245904|13.241037|4.650701|0.120719|3.881350|2.990178|2.751674|4.074366|3.807043|2.746801|5.203722|3.142122|2.082905|1.808781|1.964132|0.073212|0.113117|0.066287|0.090618|0.096035|0.214806|0.173970|0.301123|0.500000| |2.079463|2.460980|2.547238|3.896803|1.984172|2.984803|2.777942|3.078931|3.988861|7.767921|6.047633|4.964297|6.313348|9.026985|26.072927|9.398225|10.879207|7.518959|0.240519|4.903460|3.880107|3.613807|5.924279|5.766674|4.241851|8.852940|4.488140|2.950711|2.420153|2.735143|0.053731|0.074003|0.049909|0.066898|0.077909|0.153072|0.180803|0.229247|0.182177|0.500000| |1.859022|2.119458|2.052943|3.205363|1.720141|2.191520|1.984497|2.039809|2.352048|4.213157|3.606144|3.442454|3.192568|3.884208|6.903488|6.796326|10.830263|8.802206|0.213878|17.545607|8.818844|5.495084|6.688994|5.504833|4.102259|6.821579|4.733018|2.896369|2.408518|2.465195|0.049998|0.065241|0.043707|0.050001|0.052238|0.091506|0.083509|0.096595|0.110767|0.132298|0.500000| |1.990431|2.284649|2.165999|3.345805|1.811035|2.280512|2.021364|2.047413|2.355254|4.140967|3.707557|3.621065|3.318299|3.761611|6.489213|7.086352|13.190475|8.890501|0.174223|17.567385|8.819592|6.712366|7.747574|6.812881|4.217230|6.722531|4.803287|2.840435|2.413769|2.465448|0.053910|0.071851|0.045729|0.050853|0.051913|0.100668|0.086296|0.089766|0.107473|0.119138|0.303801|0.500000| |1.548515|1.734211|1.698519|2.701912|1.452211|1.815205|1.683874|1.751724|2.004866|3.677762|2.976368|2.800076|2.600730|2.952973|5.136772|4.475571|6.889846|6.710568|0.197604|8.812180|17.513480|8.883355|9.380436|5.688740|6.115385|8.968807|7.508758|4.254083|3.333722|3.277868|0.041793|0.052456|0.037340|0.042841|0.045679|0.073827|0.071878|0.076386|0.079473|0.108751|0.215505|0.173296|0.500000| |1.585765|1.765544|1.696978|2.698181|1.469328|1.777616|1.627053|1.662337|1.874862|3.366744|2.821696|2.728363|2.426369|2.699252|4.493293|4.080781|6.889241|5.494876|0.139069|8.815585|17.531062|8.849304|7.629710|4.931298|4.484544|6.631973|5.729651|3.317395|2.812004|2.704903|0.043270|0.053912|0.037756|0.041622|0.043113|0.070703|0.065665|0.068620|0.075058|0.090190|0.209841|0.215672|0.302703|0.500000| |1.476898|1.641324|1.594374|2.547077|1.380081|1.684674|1.558623|1.608605|1.822172|3.316616|2.711077|2.582851|2.345048|2.485519|4.126337|3.568557|5.830299|4.875741|0.128591|5.496544|8.828304|17.646312|12.318062|5.672300|7.081084|8.773856|10.288121|4.955418|4.128293|3.813758|0.040150|0.049715|0.035584|0.039874|0.041990|0.068404|0.065909|0.063642|0.066450|0.085960|0.123372|0.138657|0.215633|0.212629|0.500000| |1.674105|1.879589|1.799506|2.837938|1.542914|1.889465|1.713676|1.749316|1.989461|3.559158|3.036631|2.934856|2.662663|2.787935|4.636277|4.285875|7.338320|5.770598|0.133983|6.787447|8.829586|17.551777|12.564736|7.198617|5.745952|7.838702|6.942667|3.690616|3.177571|3.121764|0.045616|0.057902|0.039460|0.043603|0.045085|0.080257|0.073448|0.069207|0.075517|0.092421|0.138899|0.197027|0.173896|0.214578|0.304740|0.500000| |2.006435|2.331251|2.248829|3.450973|1.841429|2.424897|2.155965|2.218904|2.617006|4.660848|4.152790|3.930371|3.917157|3.969323|6.960946|7.008399|11.566935|8.837002|0.174684|6.916705|5.874474|7.230480|12.553467|17.559067|5.846874|9.245647|5.949291|3.372546|2.844042|3.050679|0.053692|0.073004|0.046377|0.053642|0.056093|0.123727|0.108400|0.093156|0.103638|0.132812|0.140552|0.203616|0.133683|0.131901|0.146428|0.220683|0.500000| |1.913279|2.226312|2.219599|3.425434|1.793747|2.474082|2.258552|2.400915|2.918282|5.413407|4.507781|4.026818|4.420152|4.456312|8.304210|6.960059|9.690688|8.762202|0.214409|5.504923|4.897870|5.705032|12.524246|17.682370|7.592223|14.429183|6.767939|3.943964|3.178785|3.656545|0.050492|0.068115|0.045349|0.055713|0.061192|0.130412|0.132681|0.107311|0.107507|0.177181|0.123044|0.140113|0.126683|0.108075|0.127241|0.146954|0.301839|0.500000| |1.367886|1.514765|1.493238|2.404159|1.293882|1.593763|1.498964|1.566510|1.776402|3.289116|2.589426|2.427412|2.225968|2.315778|3.793691|3.074694|4.906678|4.001453|0.113829|3.923179|5.140762|7.266983|10.389028|4.840939|9.327993|10.875790|26.162994|9.139505|7.112549|6.112729|0.036983|0.045305|0.033522|0.038412|0.041309|0.063721|0.064411|0.060557|0.060472|0.081945|0.093544|0.098172|0.148830|0.123656|0.269274|0.158246|0.118723|0.123147|0.500000| |1.266447|1.398054|1.405057|2.283605|1.216775|1.520995|1.464184|1.558905|1.769918|3.365309|2.500466|2.294647|2.121652|2.252696|3.652793|2.747126|4.259111|3.405616|0.107413|3.170408|3.744751|4.074562|6.245550|3.645465|6.563515|11.241515|12.276616|17.711606|8.640838|8.671796|0.033971|0.041180|0.031696|0.037594|0.041747|0.058382|0.062436|0.061315|0.057879|0.082857|0.081690|0.076864|0.121328|0.091036|0.123554|0.093395|0.086253|0.100886|0.188121|0.500000| |1.126272|1.227807|1.229229|2.018698|1.084315|1.313972|1.269374|1.339106|1.491073|2.803907|2.096826|1.954439|1.736496|1.789563|2.786853|2.106762|3.399421|2.483289|0.073705|2.384055|2.775679|3.130139|4.547585|2.733273|4.148933|6.881506|7.656227|8.601780|17.714099|8.545101|0.030401|0.035974|0.028433|0.032928|0.036059|0.048325|0.050952|0.048603|0.046591|0.061261|0.061562|0.060714|0.083861|0.071357|0.098315|0.076915|0.068841|0.076019|0.149605|0.212445|0.500000| |1.195960|1.307818|1.300059|2.123280|1.143711|1.384562|1.323934|1.388089|1.550419|2.889165|2.210046|2.072058|1.846452|1.877731|2.941813|2.274108|3.698839|2.713180|0.078151|2.606993|3.081427|3.742393|5.477391|3.145540|4.893124|7.517946|9.648029|8.602353|17.692316|8.601548|0.032355|0.038574|0.029889|0.034250|0.037091|0.052211|0.054124|0.050152|0.048941|0.063822|0.065460|0.067371|0.089644|0.078820|0.121108|0.093097|0.080406|0.086720|0.212209|0.171463|0.293030|0.500000| |1.313369|1.452584|1.462614|2.374418|1.262679|1.586710|1.526356|1.625877|1.848631|3.507467|2.616791|2.397891|2.221720|2.218760|3.500597|2.619103|4.150166|3.081582|0.090503|2.730961|3.021405|3.629079|6.127035|3.717279|6.080646|10.906924|9.546011|8.662012|8.598194|17.733513|0.035163|0.042758|0.032857|0.039128|0.043470|0.062104|0.067249|0.059485|0.056237|0.077917|0.068102|0.069982|0.087530|0.074048|0.105661|0.090302|0.091593|0.111602|0.164150|0.172509|0.170488|0.211508|0.500000| |1.223353|1.346059|1.365047|2.232745|1.184898|1.484587|1.446349|1.551209|1.753545|3.365385|2.438028|2.223171|2.040478|2.079467|3.250543|2.372589|3.739761|2.755304|0.083771|2.474445|2.725414|3.055970|4.893993|3.083705|4.798990|9.215960|7.581572|8.630514|8.561025|17.719669|0.032708|0.039315|0.030972|0.037238|0.041910|0.055915|0.061565|0.057023|0.052786|0.073482|0.063659|0.062528|0.081912|0.067590|0.089218|0.075171|0.075464|0.091263|0.129044|0.213593|0.208488|0.170813|0.292628|0.500000| 1341.819125 -8381.205742 3257.019131 -179.255536 -3961.623022 2618.033738 -1343.589284 2.001319 40BEBFFFFFFFFFDF 443FD625D4BBDE92 43C338D80C84C058 425C23681059FFFC 40827FFFFFFFFFFF 4428A4163B77DF34