Version2.0 2020-08-09T16:13:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(n2c(n1)nc(n2)N)C)CCC(=O)N3CCN(CC3)CCC(=O)OC C64065641 RHF 6-31G(d) (6D,7F) Cc1c(c(n2c(n1)nc(n2)N)C)CCC(=O)N3CCN(CC3)CCC(=O)OC C01[X(C18H27N7O3)] 159 C1 474 COC(=O)CCN1CCN(CC1)C(=O)CCc1c(C)nc2n(c1C)nc(n2)N COC(=O)CCN1CCN(CC1)C(=O)CCc1c(C)nc2n(c1C)nc(n2)N COC(=O)CCN1CCN(CC1)C(=O)CCc2c(C)nc3nc(N)nn3c2C InChIKey=KZWLCEXDXBNYNX-UHFFFAOYSA-N InChI=1S/C18H27N7O3/c1-12-14(13(2)25-18(20-12)21-17(19)22-25)4-5-15(26)24-10-8-23(9-11-24)7-6-16(27)28-3/h4-11H2,1-3H3,(H2,19,22) InChI=1/C18H27N7O3/c1-12-14(13(2)25-18(20-12)21-17(19)22-25)4-5-15(26)24-10-8-23(9-11-24)7-6-16(27)28-3/h4-11H2,1-3H3,(H2,19,22)/f/h19H2 Cc1c(c(n2c(n1)nc(n2)N)C)CCC(=O)N3CCN(CC3)CCC(=O)OC C01[X(C18H27N7O3)] 159 C01 474 COC(=O)CCN1CCN(CC1)C(=O)CCc1c(C)nc2n(c1C)nc(n2)N COC(=O)CCN1CCN(CC1)C(=O)CC[C]1[C]([N][C]2[N][C]([N][N@]2[C]1C)N)C COC(=O)CCN1CCN(CC1)C(=O)CC[C]2[C](C)[N][C]3[N][C](N)[N]N3[C]2C InChIKey=KZWLCEXDXBNYNX-UHFFFAOYSA-N InChI=1S/C18H27N7O3/c1-12-14(13(2)25-18(20-12)21-17(19)22-25)4-5-15(26)24-10-8-23(9-11-24)7-6-16(27)28-3/h4-11H2,1-3H3,(H2,19,22) InChI=1/C18H27N7O3/c1-12-14(13(2)25-18(20-12)21-17(19)22-25)4-5-15(26)24-10-8-23(9-11-24)7-6-16(27)28-3/h4-11H2,1-3H3,(H2,19,22)/f/h19H2 2513.6514926209 -1303.1103664 1-A 22579.0471 104 370 474 |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| -20.61275 -20.55518 -20.52825 -15.66610 -15.59152 -15.56652 -15.56618 -15.56437 -15.56318 -15.53073 -11.38270 -11.35301 -11.33694 -11.32377 -11.32223 -11.30834 -11.28794 -11.27683 -11.26466 -11.25941 -11.25837 -11.25672 -11.25002 -11.24925 -11.24566 -11.24450 -11.24200 -11.23063 -1.47904 -1.43891 -1.39796 -1.37264 -1.28560 -1.27893 -1.25226 -1.23054 -1.19554 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5395.4226 37269.5129 40058.3036 0.99999 -0.00408 0.00231 0.00405 0.99991 0.01282 -0.00236 -0.01281 0.99992 1 0.01605 0.00232 0.00216 0.33449 0.04842 0.04505 16.57 29.26 32.25 46.96 49.80 65.51 93.04 104.15 120.48 147.35 186.37 205.50 217.03 230.36 240.61 253.54 264.41 267.71 270.30 322.51 346.10 361.93 399.94 421.36 462.57 491.45 497.14 511.72 556.90 565.10 575.40 618.12 645.63 658.45 661.89 726.79 741.10 765.55 790.97 809.25 867.24 886.20 897.09 909.44 919.27 929.37 981.81 1031.90 1087.33 1109.75 1153.71 1193.28 1216.76 1248.12 1255.26 1271.53 1281.49 1310.70 1347.71 1402.89 1438.88 1455.04 1493.54 1533.69 1576.73 1602.46 1610.07 1620.33 1660.66 1667.59 1676.54 1685.17 1688.07 1693.10 1694.01 1711.08 1728.36 1776.84 1780.74 1823.42 1830.75 1855.80 1860.26 1867.83 1918.19 1928.82 1937.27 1944.50 1955.75 1970.82 2004.21 2015.76 2056.22 2073.87 2089.85 2092.03 2127.26 2145.28 2168.66 2171.21 2183.69 2206.94 2219.03 2242.97 2251.90 2259.22 2273.13 2302.77 2314.96 2322.78 2324.58 2327.69 2331.16 2338.38 2351.64 2353.61 2353.96 2359.00 2363.88 2368.89 2372.78 2373.92 2383.34 2389.65 2396.15 2418.86 2514.62 2526.07 2626.77 2657.60 2767.52 2888.03 4490.31 4505.89 4544.19 4596.38 4605.92 4624.80 4630.56 4654.27 4656.73 4674.41 4679.21 4688.20 4696.66 4709.65 4716.35 4721.33 4738.93 4740.36 4778.85 4789.55 4796.06 4797.27 4821.07 4823.43 4827.28 5492.04 5655.33 0.498493 0.524716 0.525660 0.437603 -1302.611874 -1302.585651 -1302.584707 -1302.672764 2.953446D-04 MUNgauss RevisionA2.0 retrievium 09-Aug-2020 DUDE Cc1c(c(n2c(n1)nc(n2)N)C)CCC(=O)N3CCN(CC3)CCC(=O)OC C64065641 RHF 6-31G(d) (6D,10F) C1 389.217538 |X|Y|Z| 48.762898 138.958366 29.862726 58.708532 18 6 7 12 6 |36.858105| |12.626178|36.858105| |7.442083|13.263567|36.858105| |5.032730|7.965918|13.923050|36.858105| |4.600527|7.235674|8.226437|14.131456|53.358707| |5.273007|8.456958|7.006095|7.998751|19.137521|36.858105| |8.018887|14.647245|7.880168|6.831855|11.072860|14.267890|53.358707| |3.996292|5.419510|4.748106|5.492935|11.889353|14.516096|10.838305|53.358707| |3.354157|4.465573|4.396503|5.626533|12.556669|9.183531|7.641866|19.303032|36.858105| |3.475383|4.788124|5.264195|7.861222|19.015433|8.566711|7.434529|11.478998|14.541134|53.358707| |2.722718|3.394477|3.351019|4.080561|7.648397|5.627665|5.559719|10.989229|13.964489|11.084576|53.358707| |3.714281|4.967339|7.400351|12.702172|10.765307|5.150715|6.059221|5.682335|4.677835|9.201229|5.044946|36.858105| |6.372364|7.407163|12.550983|7.545009|6.944328|4.497823|6.847693|4.689042|3.289883|5.246333|3.639963|6.167098|36.858105| |5.165619|5.542516|7.502933|5.700375|5.754502|3.793443|5.653876|4.136107|2.934495|4.607336|3.333178|5.183730|12.424007|36.858105| |4.042889|4.000329|4.897067|4.048930|4.360659|2.933531|4.330521|3.341414|2.392111|3.683404|2.803842|3.974829|7.523276|12.498235|36.858105| 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|1.611812|1.612698|1.721451|1.671382|2.100065|1.470160|2.040489|1.863260|1.373233|1.995588|1.750098|1.724611|1.872437|2.192704|2.394748|3.892750|3.921317|3.084905|3.898226|6.811973|4.245277|3.250859|7.558387|12.624911|36.858105| |1.525693|1.531313|1.642949|1.603261|2.011702|1.402034|1.938242|1.780051|1.317970|1.920225|1.684360|1.670056|1.792159|2.071700|2.278757|3.763061|3.680904|2.943398|3.772342|6.112900|3.763907|2.937946|6.776447|7.935557|16.019497|73.516695| |1.532997|1.531217|1.615158|1.571216|1.996858|1.409241|1.955323|1.798660|1.322218|1.905267|1.694114|1.607091|1.731344|2.008349|2.147225|3.493973|3.442707|2.646192|3.163125|5.388933|3.583482|2.882579|5.167542|8.133677|14.383340|15.295981|73.516695| |1.376785|1.377845|1.448617|1.418145|1.814917|1.282643|1.771883|1.648995|1.215778|1.745115|1.569161|1.454643|1.541611|1.756166|1.865423|3.078490|2.923028|2.248040|2.639335|4.249962|2.863113|2.383935|3.921831|5.193147|8.145568|12.842212|23.895579|36.858105| |17.568138|8.814675|6.699302|4.605586|5.547337|4.432223|8.242804|4.730729|3.014435|4.307571|3.392616|3.563904|6.630743|6.080059|4.730021|7.728235|5.282533|3.179491|2.610634|3.495459|2.883634|3.732618|2.158584|2.035222|1.753577|2.930420|2.957178|1.480572|0.500000| |17.644171|8.987039|5.547076|4.223427|5.655884|5.073967|10.714600|5.504101|3.281019|4.433673|3.680814|3.206048|4.705208|4.084195|3.339840|5.673928|3.902299|2.458818|2.104904|2.836080|2.306118|2.808493|1.808746|1.730367|1.522866|2.558281|2.598057|1.318513|0.300136|0.500000| |17.549849|8.868640|6.565627|4.583929|5.592232|4.515012|8.472887|4.820734|3.054098|4.343752|3.429780|3.534289|6.279489|4.774216|3.983270|7.145557|4.373885|2.760502|2.297919|2.997233|2.406274|2.960790|1.890836|1.768628|1.553499|2.632797|2.615704|1.327109|0.302471|0.300616|0.500000| |2.620196|3.183709|3.045769|3.550991|6.422036|5.097735|5.291921|10.308600|9.562516|8.188012|26.041545|3.185765|2.462046|2.252599|1.916453|3.248236|2.399677|1.558471|1.466168|2.009164|1.646639|1.787278|1.369347|1.324382|1.218542|2.084788|2.104205|1.099345|0.066228|0.073665|0.067680|0.500000| |2.489322|3.065604|3.126285|3.855250|6.851487|4.686335|4.815959|8.101315|9.507426|10.269510|26.041447|3.707679|2.555215|2.342522|1.994662|3.377667|2.497342|1.617609|1.533849|2.093640|1.723327|1.851378|1.432198|1.374071|1.266428|2.176819|2.174604|1.136642|0.063835|0.067879|0.064938|0.315769|0.500000| |3.320760|4.318812|5.844090|8.965960|9.647933|4.779074|5.502437|5.540553|4.733309|9.377324|5.229100|17.580896|4.975702|4.113631|3.366009|5.773875|3.911506|2.436300|2.245485|2.927488|2.444353|2.704187|1.936138|1.765709|1.588729|2.754247|2.639629|1.356036|0.086762|0.081289|0.090046|0.091569|0.110311|0.500000| |3.311095|4.314248|5.829491|8.968520|9.695313|4.795348|5.507698|5.566637|4.767220|9.459702|5.279998|17.582119|4.961849|4.673220|3.645957|5.867261|4.377074|2.636156|2.467178|3.306672|2.873022|3.166348|2.179803|1.996639|1.777577|3.052023|2.954474|1.503878|0.089922|0.081445|0.085828|0.090735|0.108789|0.303902|0.500000| |3.640393|4.586886|6.955487|8.863876|7.792494|4.216352|5.331090|4.707464|3.720345|6.671033|4.172295|17.670625|7.126736|6.079225|4.762257|7.897073|5.285158|3.136494|2.833440|3.634750|3.104859|3.528831|2.337898|2.082337|1.836385|3.173390|3.007948|1.524430|0.099870|0.085841|0.098245|0.075102|0.085204|0.300187|0.299969|0.500000| |7.371160|7.058827|8.880137|5.671266|5.848448|4.058369|6.508172|4.320339|2.959950|4.538804|3.327739|4.682219|17.646326|8.889344|6.984206|12.980233|6.427608|3.794683|3.007727|3.775420|3.079314|3.947448|2.309151|2.082131|1.799119|3.063621|2.965604|1.489300|0.214724|0.144701|0.227561|0.063650|0.064691|0.112764|0.108426|0.144517|0.500000| |4.846760|5.610218|8.853790|7.023351|6.450907|4.005943|5.744231|4.325470|3.142146|5.117575|3.530661|6.814964|17.628381|8.874539|6.939913|12.740890|6.451329|3.769147|3.119716|3.857673|3.194781|3.908935|2.391578|2.114893|1.839790|3.165971|3.004139|1.513494|0.135318|0.106098|0.139381|0.066053|0.070182|0.157281|0.144267|0.247988|0.309081|0.500000| |4.307081|4.943109|6.842255|6.062430|6.059526|3.814526|5.370877|4.219218|3.085635|4.970315|3.513003|6.020069|8.813056|17.544194|8.881989|10.974289|9.521708|4.609704|3.910979|5.193195|4.888435|6.598618|3.085821|2.726276|2.280868|3.831290|3.705422|1.819918|0.133809|0.099011|0.109396|0.064995|0.069065|0.126059|0.159144|0.200104|0.173929|0.211199|0.500000| |5.849424|5.895756|6.886945|5.138997|5.569064|3.877144|6.017116|4.229922|2.920145|4.443860|3.319907|4.395516|8.810814|17.538755|8.884305|11.046249|9.375695|4.631712|3.680251|4.980773|4.487418|6.764598|2.906533|2.652539|2.201215|3.647064|3.629944|1.776495|0.211594|0.129097|0.140223|0.062841|0.063910|0.099346|0.114279|0.132567|0.210533|0.173720|0.305011|0.500000| |2.767019|2.595692|2.829024|2.498731|2.946940|2.068392|3.035041|2.479516|1.770872|2.619823|2.155951|2.472435|3.510725|4.434401|6.378386|10.452889|12.410608|17.512788|8.896613|9.491586|5.798504|6.941904|4.719575|3.869660|3.048700|5.095389|4.724589|2.251520|0.088967|0.068741|0.076257|0.041657|0.042741|0.061564|0.066173|0.076904|0.099361|0.093217|0.111115|0.121520|0.500000| |2.746940|2.650428|3.010707|2.687337|3.095341|2.122087|3.070837|2.530498|1.831357|2.755772|2.222789|2.748869|3.906535|4.746604|7.627028|14.767923|12.539052|17.691965|8.860660|7.670444|5.016361|5.698383|4.185277|3.287406|2.719241|4.722286|4.182142|2.043528|0.085660|0.067063|0.077512|0.042713|0.044463|0.068815|0.072230|0.088568|0.109244|0.110336|0.119745|0.117697|0.301364|0.500000| |2.124753|2.078465|2.294153|2.135651|2.554190|1.764357|2.506502|2.160716|1.577793|2.343140|1.955875|2.210723|2.727889|3.281691|4.258956|7.236320|7.698811|8.942374|17.577537|12.501622|5.746309|4.987911|7.317505|4.900892|3.940740|6.974855|5.637366|2.681506|0.065427|0.053726|0.058603|0.037691|0.039279|0.056018|0.060431|0.068843|0.074404|0.076066|0.089651|0.086631|0.219146|0.211939|0.500000| |2.267356|2.288022|2.615054|2.476966|2.904157|1.958936|2.742386|2.382747|1.763148|2.667442|2.173264|2.649585|3.152226|3.894820|5.101410|8.310208|9.419857|8.873737|17.414622|12.252371|7.120981|5.820423|6.987508|4.532783|3.664727|6.517234|5.286267|2.531614|0.069313|0.056582|0.062153|0.041455|0.043867|0.066272|0.072895|0.084691|0.082698|0.090013|0.111540|0.097967|0.174091|0.217481|0.301065|0.500000| |2.421901|2.458072|2.694029|2.562583|3.115419|2.151310|3.016846|2.638274|1.929631|2.862405|2.381519|2.607493|2.993459|3.936148|4.202494|6.068104|7.713813|4.986601|5.733472|12.451269|17.591483|8.963046|7.212578|6.941743|4.618305|6.922374|7.163585|3.128063|0.075914|0.061902|0.062871|0.045376|0.047242|0.063489|0.075385|0.078223|0.077002|0.078691|0.118649|0.112890|0.129723|0.109753|0.127913|0.144247|0.500000| |2.470975|2.571032|2.951359|2.855011|3.365186|2.251693|3.111899|2.735452|2.034975|3.095554|2.496388|3.045068|3.391143|4.524103|5.042281|7.187990|9.444356|5.835128|7.137960|12.279476|17.404007|8.872325|6.955043|5.279099|3.962888|6.500199|5.926160|2.737025|0.076269|0.061918|0.065107|0.047120|0.050053|0.073463|0.087953|0.094977|0.084794|0.092568|0.144053|0.118570|0.133404|0.131560|0.144641|0.211845|0.301240|0.500000| |3.470138|3.581795|4.097423|3.701079|4.263710|2.903292|4.164249|3.397126|2.447958|3.713568|2.906764|3.622167|4.765263|7.675074|7.174463|8.790714|12.396086|5.666552|5.010198|7.698687|8.936945|17.664825|4.189148|3.760770|2.930576|4.728225|4.729435|2.232114|0.113338|0.084829|0.087550|0.054833|0.056951|0.083710|0.102378|0.110707|0.116547|0.117376|0.239815|0.232654|0.141661|0.127716|0.109689|0.131126|0.215914|0.218863|0.500000| |3.182910|3.055595|3.291262|2.908079|3.457878|2.441674|3.589017|2.906720|2.061676|3.043039|2.487039|2.799087|3.861874|5.489157|6.238276|8.359083|12.402250|6.931628|5.793356|9.493228|8.897436|17.507003|4.708341|4.328098|3.223257|5.088157|5.190038|2.400348|0.106166|0.079538|0.082114|0.047721|0.048696|0.067445|0.077379|0.084667|0.103071|0.096064|0.145028|0.173147|0.202439|0.142120|0.129784|0.133136|0.219606|0.174139|0.301842|0.500000| |1.839692|1.827719|1.991830|1.902503|2.327617|1.612229|2.257866|2.007502|1.476746|2.176487|1.855465|1.979844|2.259892|2.695777|3.168369|5.198135|5.493783|4.859686|7.632456|12.559762|5.725147|4.223831|17.616382|8.960115|7.089835|12.823854|8.591823|3.852991|0.056092|0.047361|0.049915|0.035760|0.037340|0.050369|0.055588|0.060233|0.060588|0.062484|0.076693|0.073060|0.128135|0.115983|0.238189|0.186506|0.144274|0.145993|0.098143|0.111857|0.500000| |1.902898|1.936107|2.143203|2.086990|2.545618|1.738461|2.400567|2.165886|1.611381|2.398013|2.024845|2.214093|2.405393|2.914746|3.308789|5.255294|5.727144|4.512044|6.736937|12.239837|7.226688|4.650744|17.450217|8.825072|6.830115|11.930312|8.510304|3.797973|0.057741|0.048811|0.051083|0.038712|0.040881|0.055815|0.063384|0.067478|0.062807|0.066784|0.086522|0.078126|0.111936|0.107660|0.167400|0.195314|0.184333|0.211835|0.112364|0.114918|0.304131|0.500000| |1.905701|1.915491|2.051752|1.980840|2.473578|1.729110|2.408062|2.171407|1.594122|2.326319|2.010825|2.026292|2.230972|2.715118|2.917350|4.542201|4.953127|3.661293|4.514483|9.211836|6.564556|4.553732|8.714131|17.575119|9.052391|10.908330|13.454006|4.907730|0.058432|0.049756|0.050215|0.038682|0.040142|0.050871|0.058521|0.059898|0.058781|0.059814|0.079628|0.077136|0.099898|0.085583|0.115171|0.114807|0.239000|0.156753|0.113616|0.125600|0.173524|0.209653|0.500000| |1.868569|1.834822|1.944511|1.843614|2.297516|1.622590|2.291504|2.031758|1.476968|2.143145|1.859659|1.863450|2.146474|2.582523|2.878130|4.588174|4.921841|3.940079|4.878590|9.705369|5.547026|4.273642|8.850058|17.551216|9.012704|11.106080|12.929533|4.821233|0.057626|0.048868|0.049789|0.036019|0.037057|0.047133|0.052791|0.055333|0.057847|0.057492|0.073026|0.073654|0.114054|0.091462|0.134826|0.115027|0.171378|0.126329|0.101360|0.125656|0.211743|0.173217|0.304874|0.500000| |1.332499|1.326823|1.393654|1.359490|1.737082|1.229202|1.702880|1.578951|1.162219|1.667510|1.499472|1.393569|1.490279|1.687550|1.809669|3.016478|2.827102|2.212629|2.599278|4.085761|2.682686|2.263787|3.752445|4.729343|7.206101|12.790561|16.427743|17.633165|0.039767|0.035441|0.035869|0.029237|0.030192|0.036213|0.039774|0.040674|0.040223|0.040762|0.048206|0.047269|0.061933|0.056317|0.075006|0.068976|0.079506|0.071067|0.058401|0.063527|0.107295|0.099356|0.117965|0.126718|0.500000| |1.345831|1.357275|1.434387|1.415268|1.812475|1.274342|1.749312|1.642263|1.217916|1.752749|1.576671|1.463627|1.522101|1.727443|1.826374|3.017366|2.844170|2.170919|2.560093|4.067355|2.785733|2.305883|3.775837|4.717239|7.201387|12.802185|16.428419|17.633417|0.040016|0.035749|0.036054|0.030622|0.031835|0.037989|0.042219|0.042593|0.040636|0.041737|0.050122|0.048192|0.059526|0.055212|0.071684|0.069673|0.083939|0.075841|0.060532|0.063445|0.102373|0.106507|0.126842|0.116037|0.300336|0.500000| |1.339893|1.338991|1.397379|1.368344|1.762903|1.252744|1.731241|1.617232|1.189609|1.698027|1.539990|1.394843|1.475133|1.672737|1.757501|2.899085|2.727837|2.073541|2.376854|3.807421|2.625740|2.235885|3.358488|4.390213|5.944608|9.198316|16.920757|17.661621|0.039970|0.035840|0.035780|0.030044|0.030927|0.036161|0.040106|0.040346|0.039655|0.040048|0.048056|0.047346|0.058101|0.052462|0.066595|0.063137|0.080497|0.069420|0.058769|0.063158|0.090548|0.089991|0.120851|0.117933|0.298628|0.298613|0.500000| 1301.503703 -8075.282871 3131.606533 -174.589465 -3816.762099 2513.651674 -1303.110426 2.001235 4062000000000016 44048A4F1878BE92 438947C3CF598816 417CFB122FFFFFFB 40543FFFFFFFFFFE 42E13AAEF5C2209D