Version2.0 2020-07-30T22:13:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@@H](C(=O)N)N2CCN(CC2)Cc3nc4ccccc4c(n3)N C22821619 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@@H](C(=O)N)N2CCN(CC2)Cc3nc4ccccc4c(n3)N C01[X(C21H24N6O1)] 150 C1 468 NC(=O)[C@H](c1ccccc1)N1CCN(CC1)Cc1nc(N)c2c(n1)cccc2 NC(=O)[C@H](c1ccccc1)N1CCN(CC1)Cc1nc(N)c2c(n1)cccc2 NC(=O)[C@@H](N1CCN(CC1)Cc2nc(N)c3ccccc3n2)c4ccccc4 InChIKey=NQRVBXJVRVSUBR-IBGZPJMESA-N InChI=1S/C21H24N6O/c22-20-16-8-4-5-9-17(16)24-18(25-20)14-26-10-12-27(13-11-26)19(21(23)28)15-6-2-1-3-7-15/h1-9,19H,10-14H2,(H2,23,28)(H2,22,24,25)/t19-/m0/s1 InChI=1/C21H24N6O/c22-20-16-8-4-5-9-17(16)24-18(25-20)14-26-10-12-27(13-11-26)19(21(23)28)15-6-2-1-3-7-15/h1-9,19H,10-14H2,(H2,23,28)(H2,22,24,25)/t19-/m0/s1/f/h22-23H2 c1ccc(cc1)[C@@H](C(=O)N)N2CCN(CC2)Cc3nc4ccccc4c(n3)N C01[X(C21H24N6O1)] 150 C01 468 NC(=O)[C@H](c1ccccc1)N1CCN(CC1)Cc1nc(N)c2c(n1)cccc2 NC(=O)[C@H]([C]1[CH][CH][CH][CH][CH]1)N1CCN(CC1)C[C]1[N][C]([C]2[C]([N]1)[CH]=[CH][CH]=[CH]2)N N[C]1[N][C](CN2CCN(CC2)[C@@H]([C]3[CH][CH][CH][CH][CH]3)C(N)=O)[N][C]4C=CC=C[C]14 InChIKey=NQRVBXJVRVSUBR-IBGZPJMESA-N InChI=1S/C21H24N6O/c22-20-16-8-4-5-9-17(16)24-18(25-20)14-26-10-12-27(13-11-26)19(21(23)28)15-6-2-1-3-7-15/h1-9,19H,10-14H2,(H2,23,28)(H2,22,24,25)/t19-/m0/s1 InChI=1/C21H24N6O/c22-20-16-8-4-5-9-17(16)24-18(25-20)14-26-10-12-27(13-11-26)19(21(23)28)15-6-2-1-3-7-15/h1-9,19H,10-14H2,(H2,23,28)(H2,22,24,25)/t19-/m0/s1/f/h22-23H2 2475.1679896279 -1210.7912394 1-A 16210.2640 100 368 468 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.52044 -15.58618 -15.57827 -15.54535 -15.54517 -15.53851 -15.53580 -11.34434 -11.33613 -11.29952 -11.27703 -11.26955 -11.25179 -11.24566 -11.24289 -11.24051 -11.23854 -11.23697 -11.23447 -11.23275 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12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 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 4792.1342 26012.4323 28248.7476 1.00000 0.00103 -0.00021 -0.00103 0.99999 0.00490 0.00021 -0.00490 0.99999 1 0.01807 0.00333 0.00307 0.37660 0.06938 0.06389 9.32 26.47 42.25 65.90 69.28 84.84 97.03 117.73 159.85 204.73 226.12 252.31 303.97 323.94 350.93 398.13 406.92 431.82 452.27 488.50 498.24 522.02 563.14 569.06 582.41 598.03 659.46 668.00 685.84 748.73 753.68 774.92 782.27 789.84 834.69 847.68 856.11 877.92 912.79 954.28 969.25 974.60 1043.66 1070.62 1108.95 1120.87 1159.40 1162.18 1211.19 1226.14 1238.30 1276.15 1328.13 1358.66 1359.98 1374.24 1384.99 1389.89 1410.50 1420.41 1498.61 1517.81 1540.29 1558.88 1568.02 1589.85 1592.07 1598.27 1612.83 1621.22 1625.39 1628.58 1632.27 1700.71 1706.56 1717.63 1734.07 1735.30 1749.91 1779.25 1800.27 1820.47 1839.34 1858.15 1862.54 1873.75 1889.26 1897.88 1912.90 1926.98 1939.74 1993.20 2014.00 2030.50 2067.11 2082.01 2095.80 2107.76 2124.24 2168.17 2168.63 2183.97 2201.22 2225.41 2234.30 2263.95 2273.46 2280.07 2303.57 2333.45 2343.94 2355.33 2362.99 2373.67 2387.41 2400.04 2400.82 2407.32 2555.08 2568.98 2593.27 2596.21 2603.78 2629.07 2647.46 2849.82 4481.53 4485.63 4497.77 4505.27 4518.23 4553.35 4678.36 4739.38 4755.57 4756.44 4773.75 4813.21 4832.65 4837.46 4850.73 4852.53 4870.06 4877.01 4897.16 4897.79 5502.58 5506.40 5677.52 5679.96 0.467065 0.489600 0.490545 0.411166 -1210.324175 -1210.301639 -1210.300695 -1210.380073 2.662351D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE c1ccc(cc1)[C@@H](C(=O)N)N2CCN(CC2)Cc3nc4ccccc4c(n3)N C22821619 RHF 6-31G(d) (6D,10F) C1 376.201160 |X|Y|Z| 45.552976 29.389655 115.201734 53.627813 24 6 7 20 4 |36.858105| |13.780442|36.858105| |7.940880|13.719382|36.858105| |6.837540|7.899820|13.741167|36.858105| |7.924126|6.872769|7.952765|13.677697|36.858105| |13.717506|7.950635|6.894383|7.915850|13.781049|36.858105| |4.417568|4.992778|7.514404|12.479759|7.532589|5.008483|36.858105| |3.995537|4.802770|7.384730|8.926786|5.593259|4.195684|17.409029|0.500000| |3.849632|4.125752|5.480166|7.773918|6.280406|4.443457|12.393744|0.247514|36.858105| |3.501664|3.539745|4.347044|6.000962|5.815645|4.214690|7.887312|0.164520|15.926349|73.516695| |3.535522|3.928287|5.093723|6.041222|4.839284|3.811778|7.827550|0.212762|14.008161|15.129646|53.358707| |3.766296|4.012037|5.321509|7.698695|6.281784|4.387582|13.149478|0.251698|7.709162|11.955993|7.160957|53.358707| |2.942944|3.131182|3.951282|5.031523|4.337430|3.317859|7.865680|0.195387|6.544502|10.893272|6.657003|17.789990|36.858105| |2.574012|2.661206|3.176622|3.872889|3.613083|2.906116|5.067830|0.128286|4.453312|8.060486|4.838371|10.587346|12.533317|36.858105| |2.569558|2.672913|3.146147|3.687481|3.425339|2.841396|4.492803|0.118183|3.693429|6.426193|4.164318|9.037760|7.797193|13.129043|53.358707| |3.066468|3.164083|3.725993|4.442259|4.179507|3.433168|5.072111|0.128305|3.876575|6.634173|4.284853|10.592439|6.751036|8.010911|17.858981|36.858105| |3.755852|4.059198|5.199260|6.520870|5.438314|4.177855|7.878875|0.195408|5.032666|7.965117|5.397687|17.798248|8.010196|6.748500|10.608565|12.534279|36.858105| |2.213328|2.263007|2.566942|2.922240|2.815045|2.430068|3.365968|0.089200|2.928948|5.229901|3.407615|6.100009|5.072133|7.884747|17.821354|7.832439|5.057812|36.858105| |2.045553|2.113967|2.364354|2.589096|2.464336|2.186500|2.897958|0.079397|2.507629|4.381768|3.011153|4.933635|3.938455|5.148042|10.531079|5.995124|4.281166|12.595171|36.858105| |1.842773|1.918991|2.143393|2.314956|2.182761|1.948648|2.611188|0.072960|2.310915|4.025964|2.834646|4.289352|3.538323|4.442399|7.935006|4.487714|3.561103|7.941633|14.743536|53.358707| |1.715686|1.793127|1.976371|2.086976|1.966063|1.786686|2.302279|0.065108|2.042414|3.530733|2.549826|3.652376|2.916761|3.429517|5.852328|3.657098|3.052998|5.224317|8.432020|19.090487|36.858105| |1.549999|1.624500|1.783917|1.867839|1.755659|1.604088|2.062392|0.058851|1.865767|3.225909|2.368192|3.190237|2.574883|2.940803|4.694070|2.954630|2.584198|3.978966|5.360622|10.848918|13.452146|36.858105| |1.447148|1.517614|1.648021|1.701810|1.603056|1.483122|1.848814|0.052955|1.678154|2.892758|2.152481|2.803087|2.214687|2.458155|3.859482|2.536083|2.271221|3.167349|4.082940|7.138514|7.914864|14.004828|36.858105| |1.464730|1.534004|1.650193|1.689183|1.596993|1.491807|1.804845|0.051596|1.623643|2.790662|2.080516|2.724329|2.099996|2.308094|3.675483|2.506309|2.246026|2.988893|3.890808|6.238479|6.807154|7.892906|13.471930|36.858105| |1.594786|1.666023|1.790537|1.836921|1.741691|1.627426|1.949511|0.055400|1.728787|2.968647|2.192423|2.978545|2.261610|2.508197|4.126542|2.870262|2.516363|3.393372|4.644284|7.020151|7.819646|6.829348|7.934507|14.003229|36.858105| |1.743550|1.818298|1.977997|2.062222|1.953754|1.800648|2.217786|0.062584|1.945854|3.349674|2.431644|3.482133|2.669168|3.056627|5.269355|3.569283|2.990502|4.534988|7.085661|10.744069|13.620294|7.859766|6.862414|7.917089|13.464875|36.858105| |1.935142|2.001962|2.171302|2.280745|2.182105|2.011955|2.420150|0.067277|2.086888|3.599171|2.567816|3.872969|2.878942|3.333935|6.025280|4.331190|3.450571|5.241137|8.373777|9.494596|7.974565|5.150784|4.527818|5.077912|7.532353|13.275321|36.858105| |2.111104|2.170719|2.385917|2.571007|2.471978|2.236916|2.768356|0.075645|2.362055|4.102337|2.846500|4.617068|3.443990|4.195551|8.244846|5.838737|4.194689|7.823403|14.101838|10.998958|7.032639|4.618337|3.843113|3.974491|5.145059|7.978595|14.648611|53.358707| |1.941422|1.996456|2.122286|2.194532|2.121181|1.996940|2.260748|0.062674|1.948962|3.355640|2.411463|3.537183|2.544355|2.848109|4.941194|3.809454|3.160764|4.049083|5.425453|6.337968|5.209759|3.924420|3.732979|4.418519|6.448091|7.817682|13.992013|11.406741|53.358707| |17.713684|8.918669|5.643853|4.933281|5.639926|8.896818|3.535804|0.090876|3.184951|5.271176|4.071355|4.248828|2.530152|2.265335|3.098743|2.679852|3.152804|2.003546|1.872998|2.308883|1.593869|1.446890|1.360890|1.383885|1.504202|1.629597|1.803904|2.649129|2.489316|0.500000| |8.915926|17.712560|8.911101|5.632540|4.951533|5.646543|4.077593|0.114321|3.470286|5.344278|4.676553|4.596956|2.750632|2.373801|3.278327|2.798933|3.484422|2.070752|1.969540|2.458500|1.709229|1.559830|1.470358|1.493039|1.615620|1.742976|1.903827|2.765854|2.604655|0.214702|0.500000| |5.651858|8.923949|17.690836|8.912471|5.646175|4.961143|6.969307|0.227970|5.116685|7.065292|6.939467|6.781280|3.918373|3.115287|4.231755|3.573782|4.975356|2.530375|2.368685|2.962911|2.021280|1.837075|1.701331|1.699890|1.834466|2.016437|2.185165|3.232720|2.891195|0.124226|0.215764|0.500000| |5.635326|4.953817|5.661486|8.933779|17.741730|8.904701|7.041275|0.141070|6.503297|12.167189|6.393554|9.101002|4.690680|3.989942|4.960366|4.382934|5.367870|3.005336|2.556141|3.064864|2.001340|1.783217|1.616177|1.600091|1.743258|1.970395|2.202993|3.444269|2.885220|0.123948|0.107533|0.124310|0.500000| |8.904712|5.651455|4.962815|5.638070|8.940449|17.713785|4.089005|0.096357|3.815079|6.772885|4.489331|5.154695|2.980822|2.699945|3.586559|3.144563|3.615227|2.309771|2.075140|2.517220|1.698100|1.527056|1.414919|1.424838|1.553403|1.714329|1.917667|2.898291|2.603720|0.214613|0.124114|0.107658|0.214907|0.500000| |3.711474|4.348568|5.812219|6.207897|4.674367|3.809020|7.413142|0.231176|9.285154|10.887282|26.081134|6.615004|4.406287|3.266092|3.974915|3.045516|3.904630|2.395233|2.159466|2.774774|1.854703|1.725699|1.579220|1.534267|1.616975|1.782024|1.878711|2.806890|2.416612|0.086944|0.107341|0.172392|0.119327|0.089860|0.500000| |3.237792|3.483256|4.231300|4.869248|4.254859|3.498984|5.718396|0.152016|9.478840|13.828382|26.025598|5.836181|4.106175|3.154725|3.692277|2.765363|3.340501|2.278386|2.018721|2.602937|1.727844|1.616747|1.475723|1.424836|1.494083|1.647236|1.731705|2.598966|2.221010|0.077826|0.086001|0.115730|0.117511|0.086537|0.312552|0.500000| |2.771029|3.035812|3.858293|4.590730|3.795312|3.008530|6.993876|0.207380|5.718191|8.898945|6.472149|12.270661|17.411625|8.902037|9.553238|5.883425|7.146983|4.724895|3.933579|4.991168|3.060060|2.734675|2.348175|2.209551|2.359226|2.770740|2.920127|4.645629|3.485596|0.066664|0.075642|0.111732|0.108570|0.074609|0.124432|0.109740|0.500000| |2.818679|2.961071|3.680948|4.699143|4.177948|3.206094|7.211202|0.174859|7.608497|13.817910|7.550044|12.453821|17.649916|8.967170|7.713254|5.028547|5.741684|4.203768|3.327538|4.179930|2.573306|2.325382|2.019414|1.906650|2.027120|2.352082|2.501229|3.989072|3.044411|0.067691|0.072371|0.100577|0.128823|0.080971|0.130185|0.132037|0.300110|0.500000| |2.266792|2.352323|2.770000|3.266428|3.044411|2.516191|4.193177|0.110889|3.903311|7.098162|4.453583|7.685802|8.942752|17.571435|12.506260|5.746120|5.027673|7.273005|5.013854|6.364242|3.546835|3.122207|2.567472|2.353177|2.507083|3.041916|3.189136|5.315777|3.657473|0.056123|0.059204|0.076724|0.092146|0.065484|0.083629|0.082175|0.218909|0.216023|0.500000| |2.589625|2.604219|3.043971|3.778070|3.729972|2.999970|4.709200|0.113805|4.354724|8.424524|4.642932|9.504572|8.902662|17.422971|12.244194|7.084902|5.846452|6.975195|4.540204|5.273977|3.061371|2.643148|2.242268|2.124510|2.311027|2.783331|3.074852|5.250603|3.655085|0.063554|0.064064|0.080806|0.119676|0.079008|0.085699|0.085939|0.174245|0.219655|0.300582|0.500000| |2.921215|3.027404|3.460696|3.891995|3.671012|3.169441|4.193374|0.110711|3.266983|5.541903|3.755245|7.684381|5.023755|5.746196|12.488458|17.631502|8.923731|7.210826|6.650255|6.481968|4.019706|3.146551|2.724809|2.758251|3.259296|4.127105|5.363728|10.181381|6.477146|0.072121|0.075926|0.093428|0.103499|0.081171|0.075597|0.067973|0.131616|0.110099|0.128147|0.143853|0.500000| |3.135017|3.107475|3.554734|4.343790|4.417702|3.641469|4.718223|0.113906|3.787562|6.769766|4.124380|9.533434|5.870043|7.124647|12.291945|17.409235|8.898585|6.954809|5.135794|5.320776|3.231572|2.654401|2.304946|2.286492|2.605116|3.182060|3.868400|6.984044|4.783625|0.076467|0.075570|0.091650|0.134996|0.095130|0.080227|0.075193|0.134635|0.131505|0.144212|0.209969|0.301383|0.500000| |4.551915|4.873482|6.124154|7.568422|6.503388|5.070005|7.228965|0.174979|4.694641|7.449542|5.129796|12.445289|5.737973|5.022690|7.703994|8.952174|17.625910|4.186732|3.697987|4.214279|2.740034|2.337192|2.095299|2.106223|2.370607|2.761875|3.226496|5.194889|4.195173|0.103825|0.112889|0.152544|0.166470|0.118438|0.104987|0.089188|0.144581|0.127781|0.110060|0.130881|0.215742|0.218565|0.500000| |3.460675|3.916499|5.076639|5.708294|4.510963|3.644059|7.004388|0.207441|4.590336|7.017958|5.258639|12.260178|7.131269|5.869896|9.528426|8.890147|17.410458|4.706311|4.287621|5.021890|3.223648|2.744359|2.417728|2.389315|2.667819|3.153676|3.556986|5.690518|4.399735|0.081798|0.096634|0.146669|0.119321|0.087475|0.109347|0.089770|0.212464|0.144402|0.131643|0.134092|0.217663|0.174040|0.301173|0.500000| |2.033932|2.079475|2.355643|2.676691|2.579227|2.230585|3.125327|0.083327|2.826011|5.115362|3.324633|5.499581|4.867024|7.726381|12.536625|5.738971|4.232123|17.639739|9.088847|10.595646|5.017854|4.054907|3.167848|2.890080|3.163578|4.103175|4.377303|7.906268|4.685045|0.051357|0.053088|0.064853|0.076978|0.059181|0.064359|0.062377|0.127233|0.117405|0.238025|0.191943|0.144017|0.147928|0.098350|0.111508|0.500000| |2.233621|2.238147|2.495226|2.857777|2.846498|2.483805|3.185380|0.082489|2.803647|5.102181|3.240380|5.715052|4.460170|6.542092|12.238693|7.368946|4.697099|17.462073|8.918577|8.134175|4.405047|3.439149|2.839602|2.742315|3.136948|4.076328|4.920042|9.938402|5.464569|0.056475|0.056657|0.067119|0.085630|0.066606|0.063034|0.060726|0.111254|0.106321|0.160933|0.187335|0.191497|0.215452|0.113636|0.116055|0.300706|0.500000| |1.516239|1.588897|1.753471|1.847424|1.734455|1.575698|2.064752|0.058942|1.892599|3.286354|2.409044|3.189859|2.634252|3.021571|4.661776|2.857321|2.523314|3.927058|4.919839|10.022666|8.900870|17.745213|8.934234|5.603683|4.931709|5.629248|4.206782|5.495757|4.493938|0.039237|0.042276|0.050199|0.049192|0.041680|0.048506|0.045828|0.078068|0.066815|0.091831|0.075145|0.082166|0.071648|0.062838|0.074144|0.116750|0.093270|0.500000| |1.352316|1.418509|1.536456|1.581554|1.490303|1.382675|1.717497|0.049314|1.576573|2.720881|2.039433|2.573329|2.039719|2.236220|3.419569|2.253096|2.052547|2.761392|3.388454|5.761499|5.629023|9.015935|17.713256|8.842822|5.659094|4.946257|3.606151|4.318118|4.209230|0.035421|0.038303|0.044152|0.041722|0.036696|0.041579|0.039034|0.060187|0.052296|0.065389|0.056963|0.066264|0.057352|0.052786|0.060602|0.077954|0.069353|0.214797|0.500000| |1.378434|1.443013|1.540552|1.564921|1.482655|1.395799|1.658020|0.047465|1.500403|2.577774|1.936426|2.470449|1.889790|2.047446|3.203643|2.218388|2.021753|2.561493|3.201136|4.957201|4.918631|5.639088|8.821151|17.726625|8.995713|5.626257|4.105546|4.498897|5.198584|0.036372|0.039247|0.044126|0.041122|0.037109|0.039787|0.036981|0.055149|0.048066|0.057829|0.052765|0.067413|0.056744|0.053221|0.059645|0.069028|0.066228|0.123616|0.213996|0.500000| |1.589860|1.656973|1.761881|1.791994|1.707088|1.612056|1.872531|0.053110|1.657164|2.842124|2.105816|2.834491|2.112133|2.310857|3.776248|2.715465|2.407705|3.046852|4.000292|5.670805|5.585771|4.930204|5.643345|9.038172|17.724504|8.793463|6.817403|6.349064|9.639250|0.041899|0.044864|0.050015|0.047203|0.042837|0.043305|0.039915|0.060812|0.052748|0.063316|0.059769|0.086523|0.069188|0.064167|0.070612|0.078019|0.080153|0.107178|0.124461|0.217578|0.500000| 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