Version2.1 2021-01-19T12:05:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)N(c2ccccc2)Nc3c(c(ncn3)NNC(=O)c4ccccc4F)N C40777849 RHF 6-31G(d) (6D,7F) c1ccc(cc1)N(c2ccccc2)Nc3c(c(ncn3)NNC(=O)c4ccccc4F)N C01[X(C23H20F1N7O1)] 150 C1 520 Nc1c(ncnc1NN(c1ccccc1)c1ccccc1)NNC(=O)c1ccccc1F Nc1c(ncnc1NN(c1ccccc1)c1ccccc1)NNC(=O)c1ccccc1F Nc1c(NNC(=O)c2ccccc2F)ncnc1NN(c3ccccc3)c4ccccc4 InChIKey=IPBSXQCKPKKHRY-UHFFFAOYSA-N InChI=1S/C23H20FN7O/c24-19-14-8-7-13-18(19)23(32)29-28-21-20(25)22(27-15-26-21)30-31(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15H,25H2,(H,29,32)(H2,26,27,28,30) InChI=1/C23H20FN7O/c24-19-14-8-7-13-18(19)23(32)29-28-21-20(25)22(27-15-26-21)30-31(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15H,25H2,(H,29,32)(H2,26,27,28,30)/f/h28-30H c1ccc(cc1)N(c2ccccc2)Nc3c(c(ncn3)NNC(=O)c4ccccc4F)N C01[X(C23H20F1N7O1)] 150 C01 520 Nc1c(ncnc1NN(c1ccccc1)c1ccccc1)NNC(=O)c1ccccc1F N[C]1[C]([N][CH][N][C]1NN([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)NNC(=O)[C]1[CH][CH][CH][CH][C]1F N[C]1[C]([N][CH][N][C]1NN([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)NNC(=O)[C]4[CH][CH][CH][CH][C]4F InChIKey=IPBSXQCKPKKHRY-UHFFFAOYSA-N InChI=1S/C23H20FN7O/c24-19-14-8-7-13-18(19)23(32)29-28-21-20(25)22(27-15-26-21)30-31(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15H,25H2,(H,29,32)(H2,26,27,28,30) InChI=1/C23H20FN7O/c24-19-14-8-7-13-18(19)23(32)29-28-21-20(25)22(27-15-26-21)30-31(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15H,25H2,(H,29,32)(H2,26,27,28,30)/f/h28-30H 2968.9478049548 -1438.0128321 1-A 19692.8300 112 408 520 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.31770 -20.53954 -15.62137 -15.62079 -15.60795 -15.60382 -15.57178 -15.55116 -15.54616 -11.36277 -11.34040 -11.32789 -11.32740 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12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 6446.9874 32035.7430 34379.6909 0.99998 -0.00308 -0.00527 0.00303 0.99995 -0.00992 0.00530 0.00991 0.99994 1 0.01343 0.00270 0.00252 0.27994 0.05634 0.05249 13.90 20.78 30.24 33.56 45.08 57.50 73.20 77.50 89.96 109.62 143.43 169.29 224.09 270.47 292.73 334.57 346.88 356.24 376.95 396.83 426.77 439.92 491.56 502.62 546.07 566.37 592.24 624.65 659.34 663.72 669.23 711.61 741.74 764.10 805.27 811.96 823.59 836.24 848.06 852.45 898.69 905.16 929.41 965.42 975.70 979.89 982.77 1041.08 1107.01 1113.84 1124.76 1140.39 1149.93 1188.18 1217.11 1236.88 1252.39 1265.39 1273.50 1288.77 1295.52 1302.71 1350.08 1381.11 1398.06 1426.02 1431.02 1435.45 1448.72 1523.76 1554.90 1571.71 1574.04 1575.94 1582.50 1595.51 1600.77 1618.85 1622.97 1625.85 1633.70 1634.23 1634.68 1685.65 1692.35 1722.09 1740.24 1744.13 1754.60 1776.65 1796.07 1855.66 1858.88 1879.58 1889.36 1891.54 1909.73 1912.88 1922.00 1948.95 1999.01 2036.22 2043.45 2064.61 2089.69 2109.62 2129.55 2140.73 2158.19 2240.86 2284.25 2321.84 2328.99 2339.07 2350.56 2403.30 2408.04 2411.85 2441.78 2474.75 2561.21 2570.34 2570.72 2585.68 2591.88 2599.31 2612.48 2618.01 2634.85 2854.27 4824.66 4829.27 4838.31 4843.44 4848.96 4858.61 4862.90 4863.21 4867.90 4874.14 4883.62 4893.57 4898.90 4904.00 4914.09 5368.55 5495.11 5519.11 5579.47 5619.72 0.437396 0.462609 0.463553 0.376026 -1437.575436 -1437.550223 -1437.549279 -1437.636806 2.935670D-04 MUNgauss RevisionA2.0 retrievium 19-Jan-2021 DUDE c1ccc(cc1)N(c2ccccc2)Nc3c(c(ncn3)NNC(=O)c4ccccc4F)N C40777849 RHF 6-31G(d) (6D,10F) C1 429.171337 |X|Y|Z| 50.267235 35.755586 126.045953 60.961073 29 6 7 23 6 |36.858105| |13.752440|36.858105| |7.927240|13.741579|36.858105| |6.864955|7.938200|13.743551|36.858105| |7.935963|6.879037|7.931191|13.714809|36.858105| |13.740312|7.942732|6.868966|7.928189|13.758808|36.858105| |4.530993|5.146725|7.842439|13.322296|7.768652|5.125303|53.358707| |3.732542|4.025564|5.400839|7.698922|6.096065|4.291508|18.438582|36.858105| |2.980582|3.151436|3.969901|5.130659|4.479648|3.389520|10.618471|13.688623|36.858105| |2.573549|2.674190|3.213254|3.923599|3.625713|2.899115|7.000213|7.911034|13.747834|36.858105| |2.582945|2.660565|3.129146|3.736583|3.531253|2.896311|6.162460|6.799540|7.900478|13.777625|36.858105| |3.029026|3.129215|3.707809|4.459584|4.184787|3.402995|7.026793|7.905670|6.896969|8.003973|13.744033|36.858105| |3.769296|3.990640|5.049218|6.555182|5.695812|4.291321|10.699930|13.649243|7.945026|6.903898|7.906638|13.786477|36.858105| |3.873223|4.325912|5.989937|8.069863|5.917084|4.295902|18.911486|8.028848|6.888084|4.588980|3.809728|3.983402|5.214223|53.358707| |3.398704|3.945459|5.293724|5.844072|4.401256|3.530254|10.844566|5.636194|5.235959|3.831378|3.237279|3.332133|4.130186|19.121722|36.858105| |2.938289|3.290301|4.042293|4.334716|3.610894|3.043089|7.111155|4.138041|4.115591|3.213020|2.724521|2.734903|3.224078|10.934025|13.596631|36.858105| |2.569072|2.905490|3.450669|3.485912|2.943793|2.582105|5.464285|3.355189|3.355201|2.757504|2.390924|2.393862|2.750466|7.201917|8.083742|13.756280|36.858105| |2.511385|2.913255|3.476426|3.367424|2.784444|2.468375|5.242870|3.271107|3.214216|2.687329|2.372861|2.398591|2.748090|6.372993|7.021888|7.995163|14.339186|53.358707| |2.798399|3.350332|4.195434|3.983427|3.135915|2.732048|6.382828|3.900657|3.698526|3.030842|2.691749|2.771258|3.251121|7.431812|8.507410|7.203275|8.522789|19.719862|36.858105| |3.276233|3.977580|5.413398|5.353594|3.925886|3.262164|9.413321|5.275048|4.748420|3.651007|3.194657|3.348454|4.129775|11.182070|14.334117|7.981365|7.047766|10.975095|14.531063|53.358707| |2.239118|2.467082|2.812075|2.846445|2.510747|2.255052|4.318323|2.754748|2.805805|2.387153|2.087698|2.068434|2.320150|5.440502|5.232587|7.937953|13.761328|11.212029|5.450806|6.346785|53.358707| |2.046197|2.261042|2.517809|2.478725|2.202888|2.023980|3.658998|2.368532|2.384838|2.078316|1.855280|1.849121|2.052881|4.369517|4.044615|5.272355|8.049788|9.665015|4.776932|5.316122|18.872087|53.358707| |2.109146|2.342359|2.552506|2.447791|2.184701|2.047711|3.494200|2.233439|2.195070|1.918054|1.740281|1.760464|1.965535|4.076880|3.693734|4.565306|6.274672|8.131089|4.374300|4.941273|10.951235|18.958124|36.858105| |2.310225|2.557827|2.754068|2.626122|2.359756|2.231558|3.665441|2.298315|2.225716|1.928678|1.755420|1.791545|2.020190|4.298236|3.833370|4.762635|5.989886|7.273417|4.178663|4.966797|9.589168|11.566338|15.955263|73.516695| |1.895065|2.104116|2.256991|2.136856|1.918476|1.821374|3.022383|1.970426|1.934154|1.721776|1.583338|1.604076|1.770318|3.404574|2.999775|3.459636|4.466941|6.423497|3.717909|4.182866|7.057642|10.769054|12.708498|14.228685|36.858105| |1.842087|2.066340|2.233377|2.098882|1.864598|1.763735|2.993936|1.973433|1.938002|1.737026|1.604614|1.625692|1.785793|3.316873|2.936656|3.254261|4.204606|6.639460|3.932360|4.274121|6.166900|8.653364|7.586596|9.757797|13.698883|36.858105| |1.670388|1.860891|1.981330|1.856688|1.666972|1.593114|2.623152|1.754144|1.721632|1.565680|1.462546|1.483242|1.613028|2.845482|2.448526|2.639892|3.231460|5.008791|3.175875|3.575879|4.654863|5.998915|5.030685|7.249141|7.895290|13.760109|36.858105| |1.567944|1.725591|1.808960|1.700072|1.548410|1.494901|2.374084|1.591418|1.560987|1.426734|1.338491|1.358235|1.471848|2.566288|2.165085|2.343576|2.786577|4.126381|2.656621|3.095463|4.087073|5.163955|4.451287|6.740146|6.848936|7.956123|13.749607|36.858105| |1.597769|1.744581|1.818308|1.717132|1.576307|1.527159|2.384063|1.587353|1.556603|1.416303|1.324361|1.343787|1.461051|2.601345|2.185484|2.411437|2.852041|4.063332|2.582045|3.054175|4.306489|5.509028|5.027838|7.770873|7.885373|6.872064|7.921579|13.754603|36.858105| |1.747785|1.912991|2.010145|1.905434|1.741690|1.676805|2.655239|1.746228|1.712622|1.540706|1.428420|1.448499|1.587530|2.949743|2.514999|2.855103|3.460426|4.812760|2.949665|3.462427|5.420058|7.352726|7.584841|11.155924|13.763399|8.002260|6.919547|8.007316|13.828602|36.858105| |1.743829|1.882835|1.960608|1.874720|1.737099|1.681618|2.592411|1.701473|1.669951|1.501301|1.390567|1.409260|1.544850|2.894658|2.428374|2.793330|3.279885|4.341692|2.691499|3.255093|5.241423|6.719871|6.768807|11.500659|8.145115|5.303617|4.672969|5.320891|8.205845|14.390912|97.533100| |2.851780|3.042801|3.584902|4.008657|3.599590|3.049226|6.307281|3.805840|3.880785|3.082714|2.605547|2.585567|2.999038|9.408920|7.801332|13.375446|7.650090|6.994702|4.683175|7.062787|8.953847|6.156782|3.995789|7.678750|3.059503|2.797936|2.325525|2.124442|2.227607|2.632404|6.007299|53.358707| |17.715408|8.911443|5.640308|4.947668|5.644806|8.909861|4.911150|3.093932|2.557593|2.260280|2.284345|2.642958|3.161401|4.349103|2.884642|2.569260|2.295773|3.064949|2.468146|3.817159|2.776535|2.573580|1.966387|3.832499|1.787781|1.734695|1.588603|1.504677|1.536710|1.669304|3.763606|3.425336|0.500000| |8.913998|17.716639|8.925826|5.648813|4.955079|5.646517|5.684646|3.398934|2.754884|2.384293|2.381662|2.763671|3.399276|4.988321|3.524849|3.017728|2.763004|3.852527|3.235588|5.007351|3.227543|3.021805|2.337392|4.532503|2.134799|2.109177|1.915699|1.780007|1.792522|1.950974|4.295938|3.755609|0.214820|0.500000| |5.630797|8.863174|17.747756|8.973017|5.657923|4.952486|9.898275|5.165166|3.918871|3.179142|3.068869|3.574074|4.748815|8.025879|5.816117|4.294769|3.790303|5.446457|5.119716|9.150900|4.095387|3.696603|2.752287|5.205379|2.446079|2.460776|2.169821|1.952319|1.941537|2.145491|4.635252|4.892858|0.123791|0.213669|0.500000| |5.640738|4.954653|5.646135|8.918641|17.710544|8.903510|9.708452|6.370494|4.920103|4.001045|3.846554|4.439092|5.811972|7.824275|4.149255|3.491524|2.821433|3.578538|2.912510|4.910345|3.321743|2.891309|2.077820|3.960063|1.822680|1.768300|1.583316|1.474202|1.502911|1.659456|3.738557|4.915065|0.124038|0.107552|0.124540|0.500000| |8.905644|5.645834|4.949762|5.642853|8.927561|17.715427|5.657549|3.691603|3.050185|2.683941|2.700904|3.117315|3.740910|4.945188|3.030356|2.696563|2.312565|2.990993|2.388501|3.796213|2.806062|2.531700|1.880044|3.636158|1.681448|1.622527|1.475210|1.394786|1.429593|1.563396|3.551293|3.768071|0.214694|0.124095|0.107514|0.214923|0.500000| |2.819069|2.989036|3.739259|4.721649|4.126218|3.175751|9.682974|8.903555|17.778079|8.939653|5.642814|4.969324|5.647044|10.656477|6.067841|4.904611|3.861991|4.863929|4.005384|6.948311|4.368275|3.611549|2.394247|4.299375|2.077123|2.066412|1.815660|1.642198|1.644933|1.825979|4.014848|6.367940|0.067646|0.073224|0.103804|0.125052|0.079798|0.500000| |2.272844|2.350542|2.768785|3.290100|3.087110|2.536624|5.680961|5.644791|8.963537|17.705015|8.923962|5.669142|4.967153|5.434484|3.475158|3.042904|2.653387|3.495459|2.824881|4.477832|3.189096|2.779227|1.865291|3.308853|1.678620|1.693024|1.529342|1.396004|1.386062|1.505576|3.304553|4.035247|0.056210|0.058977|0.076655|0.094427|0.066149|0.217196|0.500000| |2.286151|2.335855|2.676036|3.099254|2.986587|2.535219|4.908564|4.914200|5.625335|8.894594|17.723216|8.884506|5.629341|4.285792|2.758306|2.387193|2.134664|2.892822|2.375262|3.728333|2.579671|2.317017|1.598321|2.854502|1.467089|1.490091|1.368860|1.257547|1.242138|1.331778|2.918079|3.132491|0.057113|0.058928|0.073195|0.089871|0.066786|0.124108|0.214218|0.500000| |2.904742|2.967428|3.384113|3.887977|3.751494|3.208775|5.705973|5.640979|4.963755|5.669898|8.910170|17.707276|8.974892|4.523740|2.862486|2.398186|2.137323|2.936840|2.473506|3.967320|2.543693|2.304555|1.625812|2.942241|1.496334|1.520104|1.399176|1.286832|1.270745|1.360714|2.978592|3.097091|0.071667|0.073874|0.090433|0.108423|0.082932|0.107789|0.124298|0.213963|0.500000| |4.440001|4.744644|5.939844|7.326140|6.337604|4.946113|9.800901|8.886028|5.646549|4.971205|5.643038|8.952958|17.755529|6.472501|3.877711|3.048092|2.634339|3.617404|3.154545|5.392655|3.032102|2.715366|1.940456|3.572496|1.757627|1.772784|1.608162|1.471727|1.460940|1.582955|3.466091|3.844783|0.101718|0.110366|0.149411|0.164475|0.116285|0.124009|0.107818|0.124132|0.217475|0.500000| |3.794642|4.016673|5.155427|6.983025|5.982270|4.368383|12.697657|6.547261|6.069320|4.254380|3.533747|3.628140|4.559625|26.005815|9.476368|7.614146|4.922882|5.632474|4.485430|8.116722|5.361388|4.260038|2.924749|5.567927|2.420819|2.315363|1.992081|1.819119|1.865426|2.124223|4.766517|11.142622|0.087919|0.094410|0.134011|0.171832|0.105364|0.197560|0.105678|0.082513|0.085245|0.116318|0.500000| |2.640587|3.183733|3.893028|3.580542|2.853214|2.536096|5.551433|3.539960|3.333852|2.829143|2.577207|2.673168|3.085192|5.972937|5.947171|5.120366|5.950725|12.770046|17.707328|12.796836|5.974002|5.651256|3.924115|6.555695|3.564511|3.968217|3.296388|2.710192|2.565697|2.855242|5.753832|5.041251|0.065444|0.087588|0.134616|0.073332|0.061870|0.097050|0.073305|0.063861|0.067301|0.084273|0.102150|0.500000| |2.249685|2.436365|2.739809|2.809576|2.533149|2.286299|4.196783|2.671782|2.721300|2.317949|2.028552|2.009548|2.252478|5.322897|4.842409|7.445692|9.423541|8.186325|4.489932|5.602256|26.077814|13.156744|7.079740|12.545442|4.629178|3.899863|3.054894|2.777686|3.000501|3.786170|8.695913|10.197566|0.057124|0.064629|0.079558|0.068917|0.058527|0.086601|0.063310|0.051231|0.050502|0.060157|0.111662|0.102495|0.500000| |1.908608|2.110461|2.353214|2.316760|2.056695|1.888169|3.449767|2.276960|2.315156|2.043109|1.826737|1.809376|1.988189|4.044593|3.708921|4.583927|6.742746|9.215894|4.642809|5.052150|12.947017|26.109373|9.278557|10.867449|7.500629|6.997474|4.820443|3.984685|4.061972|5.136669|10.024312|5.313981|0.049098|0.057767|0.070987|0.055284|0.048307|0.071291|0.056130|0.046810|0.046123|0.053474|0.079508|0.116428|0.192104|0.500000| |1.934041|2.192669|2.414760|2.269635|1.985749|1.856386|3.289246|2.165263|2.129750|1.897716|1.743899|1.764692|1.945395|3.657881|3.319237|3.639515|4.875487|8.432080|4.838171|4.978189|6.786399|9.160301|7.060022|9.252288|8.940980|17.714426|8.910458|5.650476|4.951550|5.679982|9.603723|4.099183|0.050125|0.061865|0.075059|0.052244|0.047112|0.063263|0.051274|0.044789|0.045598|0.053410|0.069805|0.138263|0.113876|0.217173|0.500000| |1.619496|1.808820|1.930042|1.805621|1.616826|1.543448|2.559633|1.728132|1.697404|1.554498|1.459121|1.479457|1.600421|2.743763|2.348425|2.478334|2.990901|4.733732|3.098715|3.488551|4.189103|5.161564|4.101719|6.100114|5.629550|8.922316|17.733380|8.903741|5.637971|4.977442|8.321411|2.956422|0.042783|0.051844|0.059031|0.042671|0.039685|0.049428|0.042194|0.038050|0.038887|0.044327|0.052977|0.091971|0.076151|0.116944|0.214866|0.500000| |1.462023|1.601626|1.668184|1.568274|1.436238|1.392910|2.182643|1.475259|1.447499|1.333492|1.258517|1.277248|1.375828|2.335102|1.945013|2.077814|2.420652|3.574409|2.356900|2.786027|3.504512|4.270404|3.557821|5.571242|4.939990|5.652424|8.912140|17.723602|8.944106|5.682287|9.637986|2.584450|0.039169|0.046023|0.049835|0.038043|0.036242|0.042064|0.036290|0.032993|0.033777|0.038279|0.046008|0.067393|0.066767|0.091626|0.124137|0.214452|0.500000| |1.507708|1.630984|1.683648|1.594727|1.478673|1.442227|2.200003|1.471650|1.443464|1.320221|1.239303|1.257530|1.361952|2.387023|1.975455|2.168698|2.504479|3.509697|2.269729|2.737654|3.768841|4.642011|4.113630|6.691286|5.642202|4.954061|5.622067|8.841234|17.744418|8.987280|16.857245|2.775628|0.040545|0.046577|0.049490|0.039260|0.037732|0.042240|0.035939|0.032395|0.033149|0.037889|0.047863|0.062520|0.074457|0.094095|0.107544|0.123596|0.213310|0.500000| |2.871480|3.032921|3.454280|3.750328|3.457381|3.031970|5.524848|3.327745|3.302573|2.695841|2.338353|2.349400|2.714557|7.602599|6.153472|9.335500|6.707725|6.353258|4.179118|6.088199|8.661204|6.232327|4.246599|8.630238|3.186558|2.828952|2.350825|2.177866|2.323807|2.781669|6.498998|25.889320|0.071218|0.077093|0.095097|0.095016|0.077076|0.106043|0.071927|0.057936|0.058286|0.072477|0.182231|0.094245|0.220343|0.106439|0.082755|0.060283|0.053891|0.059379|0.500000| |2.502878|2.639281|3.060435|3.416624|3.135218|2.684909|5.417028|3.471980|3.706002|3.026057|2.530267|2.454735|2.772730|7.565524|6.099456|9.321169|6.735010|6.346418|4.155345|6.037989|8.909952|6.085637|3.784473|7.007937|2.941474|2.697220|2.256507|2.068106|2.167865|2.549176|5.832090|25.910841|0.062160|0.067142|0.085567|0.089202|0.068909|0.126553|0.083031|0.062780|0.060123|0.071714|0.177747|0.093719|0.212531|0.109444|0.080357|0.058659|0.051498|0.055307|0.323296|0.500000| 1436.130687 -9303.129681 3651.576473 -191.538374 -4406.960895 2968.948019 -1438.012876 2.001311 3D8440000000000C 44D63206A25A7250 44595DBE70675E12 424547D8C0000001 3399B604819B87BF 44A04F2F37BE10FD