Version2.0 2020-01-23T16:15:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 17-Nov-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Fc3ccc(Cc1c[nH]c(=O)c2cc(Cl)c(Cl)n12)cc3C(=O)N5CCN(C(=O)c4ccccn4)CC5 599438 CHEMBL598751 RHF 6-31G(d) (6D,7F) Fc3ccc(Cc1c[nH]c(=O)c2cc(Cl)c(Cl)n12)cc3C(=O)N5CCN(C(=O)c4ccccn4)CC5 C01[X(C25H20Cl2F1N5O3)] 162 C1 588 Fc1ccc(cc1C(=O)N1CCN(CC1)C(=O)c1ccccn1)Cc1c[nH]c(=O)c2n1c(Cl)c(c2)Cl Fc1ccc(cc1C(=O)N1CCN(CC1)C(=O)c1ccccn1)Cc1c[nH]c(=O)c2n1c(Cl)c(c2)Cl Fc1ccc(CC2=CNC(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N4CCN(CC4)C(=O)c5ccccn5 InChIKey=ILPILELZFOGZTC-UHFFFAOYSA-N InChI=1S/C25H20Cl2FN5O3/c26-18-13-21-23(34)30-14-16(33(21)22(18)27)11-15-4-5-19(28)17(12-15)24(35)31-7-9-32(10-8-31)25(36)20-3-1-2-6-29-20/h1-6,12-14H,7-11H2,(H,30,34) InChI=1/C25H20Cl2FN5O3/c26-18-13-21-23(34)30-14-16(33(21)22(18)27)11-15-4-5-19(28)17(12-15)24(35)31-7-9-32(10-8-31)25(36)20-3-1-2-6-29-20/h1-6,12-14H,7-11H2,(H,30,34)/f/h30H Fc3ccc(Cc1c[nH]c(=O)c2cc(Cl)c(Cl)n12)cc3C(=O)N5CCN(C(=O)c4ccccn4)CC5 C01[X(C25H20Cl2F1N5O3)] 162 C01 588 Fc1ccc(cc1C(=O)N1CCN(CC1)C(=O)c1ccccn1)Cc1c[nH]c(=O)c2n1c(Cl)c(c2)Cl Cl[C@@H]1C[C@H]2N([C@@H]1Cl)C(=CNC2=O)Cc1ccc(c(c1)C(=O)N1CCN(CC1)C(=O)c1ccccn1)F Fc1ccc(CC2=CNC(=O)[C@H]3C[C@@H](Cl)[C@@H](Cl)N23)cc1C(=O)N4CCN(CC4)C(=O)c5ccccn5 InChIKey=IEXJIDGZRKCTCM-QIJUGHKUSA-N InChI=1S/C25H24Cl2FN5O3/c26-18-13-21-23(34)30-14-16(33(21)22(18)27)11-15-4-5-19(28)17(12-15)24(35)31-7-9-32(10-8-31)25(36)20-3-1-2-6-29-20/h1-6,12,14,18,21-22H,7-11,13H2,(H,30,34)/t18-,21-,22+/m1/s1 InChI=1/C25H24Cl2FN5O3/c26-18-13-21-23(34)30-14-16(33(21)22(18)27)11-15-4-5-19(28)17(12-15)24(35)31-7-9-32(10-8-31)25(36)20-3-1-2-6-29-20/h1-6,12,14,18,21-22H,7-11,13H2,(H,30,34)/t18-,21-,22+/m1/s1/f/h30H 3881.1654181946 -2473.5971243 1-A 34790.7025 136 452 588 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1731.74 1742.05 1753.62 1774.73 1804.61 1834.81 1859.71 1871.18 1897.85 1902.75 1918.77 1938.02 1970.18 1976.35 1996.33 2015.09 2033.81 2043.15 2053.63 2064.97 2068.30 2080.12 2109.62 2151.88 2157.22 2205.91 2216.87 2221.06 2243.51 2264.07 2267.05 2292.24 2308.55 2319.87 2333.09 2349.79 2353.14 2366.51 2369.83 2372.12 2386.30 2397.32 2418.79 2535.31 2563.17 2577.35 2593.85 2623.87 2742.37 2750.45 2755.99 2835.01 4582.25 4605.63 4628.10 4664.56 4669.74 4723.96 4818.09 4822.14 4839.43 4847.53 4850.47 4862.51 4869.44 4875.82 4891.67 4896.48 4930.59 4988.09 4996.36 5572.60 0.456256 0.485003 0.485947 0.390292 -2473.140869 -2473.112121 -2473.111177 -2473.206832 3.208284D-04 MUNgauss RevisionA2.0 retrievium 23-Jan-2020 DUDE Fc3ccc(Cc1c[nH]c(=O)c2cc(Cl)c(Cl)n12)cc3C(=O)N5CCN(C(=O)c4ccccn4)CC5 599438 CHEMBL598751 RHF 6-31G(d) (6D,10F) C1 527.092723 |X|Y|Z| 54.012575 38.108085 174.416434 71.072207 30 6 7 25 5 |97.533100| |32.215169|36.858105| |18.446636|13.821668|36.858105| |11.967180|8.013923|13.780417|36.858105| |10.468298|6.891742|7.892739|13.697068|36.858105| |7.640943|4.451714|5.008681|7.538560|12.573409|36.858105| |6.710083|3.736575|4.116573|5.593070|7.484920|12.571555|36.858105| |7.060887|3.894512|4.208947|5.361591|6.614880|7.610765|14.360188|36.858105| |5.985141|3.136618|3.327232|3.940418|4.473897|5.016670|7.964004|13.769210|53.358707| |5.992729|3.077050|3.211439|3.638892|3.988684|4.167797|5.818445|9.212207|26.031842|0.500000| |5.078562|2.610029|2.771092|3.259963|3.659031|4.332002|6.609533|7.865449|19.047203|0.263004|36.858105| |4.556820|2.288751|2.405809|2.741382|2.993849|3.404582|4.668970|5.410240|11.515258|0.215108|15.899324|73.516695| |4.933252|2.559697|2.746833|3.327789|3.824132|4.984658|7.814064|7.010626|10.988481|0.161973|13.019660|14.417036|36.858105| |4.307991|2.195370|2.343689|2.778608|3.121078|3.976678|5.307346|4.693201|7.079244|0.117485|7.522904|11.447485|14.042693|36.858105| |4.306779|2.205810|2.365909|2.840287|3.219771|4.278455|5.244030|4.230687|5.744331|0.096957|5.231318|7.903072|8.632254|13.573192|36.858105| |3.743818|1.882146|2.003608|2.340945|2.587048|3.253211|3.623338|3.069371|4.170708|0.074067|3.621578|5.908611|4.912481|6.842995|11.087546|448.794386| |4.923565|2.581312|2.798354|3.491659|4.114009|6.073049|7.434257|5.186460|6.357954|0.104312|5.280853|7.439441|8.637006|8.499723|13.961146|55.589882|36.858105| |4.982815|2.615374|2.839106|3.546101|4.167176|6.106691|5.653625|4.071164|4.772172|0.082457|3.658551|5.442208|4.913650|4.880993|6.972045|45.623536|11.120851|448.794386| |5.491951|2.927985|3.186039|4.059977|4.923300|7.475180|13.360163|8.132661|9.463924|0.141658|7.637685|9.422310|13.742610|8.474402|8.566673|39.301363|13.949913|55.636149|53.358707| |11.931989|8.036054|6.899631|7.988818|13.743669|7.546179|5.666220|5.522666|5.476830|0.103655|3.296319|4.921274|3.342545|2.779559|2.830249|18.689169|3.476350|28.191207|5.539227|36.858105| |18.284930|13.792202|7.883925|6.845246|7.845710|4.992549|4.127834|4.261903|4.575764|0.090543|2.783650|4.295824|2.747033|2.338934|2.355726|15.998733|2.784811|22.622932|4.330001|13.698610|36.858105| |14.813999|7.450255|4.983033|4.442201|5.037610|3.807733|3.358219|3.511826|4.004401|0.080896|2.489716|3.932319|2.431041|2.108112|2.109078|14.576393|2.429565|19.628774|3.713577|7.667480|12.617721|36.858105| |11.112960|5.497209|4.119217|3.879980|4.533060|3.649315|3.394921|3.650783|4.258150|0.087108|2.633133|4.178843|2.527300|2.180833|2.150628|14.777988|2.451317|19.309003|3.790057|6.627084|8.177815|15.841785|73.516695| |14.331563|6.092501|4.265548|3.699844|3.959585|3.134797|2.759401|2.829311|3.317310|0.067160|2.118597|3.398822|2.087120|1.848998|1.864862|13.168914|2.120729|17.457568|3.159137|5.308921|7.703339|14.057609|15.072778|53.358707| |10.147172|4.216318|3.239602|2.905258|3.110036|2.608171|2.373968|2.447636|2.962262|0.060548|1.922087|3.132361|1.882980|1.689202|1.694865|12.113932|1.893370|15.470922|2.794762|3.952400|4.996827|7.872901|12.457413|17.784319|36.858105| |9.542571|3.685932|2.923418|2.568784|2.640475|2.239065|2.053520|2.119706|2.603728|0.053553|1.704677|2.807126|1.666279|1.508466|1.512099|10.923183|1.672501|13.687557|2.449791|3.172598|3.953726|5.278226|8.360357|10.644137|12.514810|36.858105| |9.499539|3.630599|2.936605|2.562431|2.587846|2.196478|1.977438|2.006032|2.448314|0.049887|1.615461|2.654025|1.598680|1.456499|1.474971|10.735683|1.636294|13.618666|2.369445|3.035315|3.745381|4.573222|6.901771|9.181651|7.747396|13.079546|53.358707| |7.381839|2.914051|2.462393|2.199805|2.224412|1.939091|1.757280|1.769611|2.183725|0.044421|1.459801|2.414333|1.451754|1.336863|1.358280|10.001112|1.494620|12.500789|2.140071|2.546472|2.997462|3.517752|5.552926|6.381198|5.456827|7.862195|19.150240|36.858105| |6.357272|2.561619|2.190477|1.989648|2.033784|1.800807|1.652842|1.669164|2.080716|0.042444|1.398608|2.326312|1.387619|1.283241|1.300017|9.609728|1.420519|11.815326|2.030245|2.324762|2.677915|3.176289|5.218018|5.525625|5.045432|6.991326|11.554305|15.809973|73.516695| |6.724835|2.672777|2.330736|2.089324|2.081108|1.831020|1.649621|1.645148|2.031335|0.041134|1.367963|2.264609|1.370258|1.270107|1.298382|9.636975|1.426628|12.053377|2.023796|2.318669|2.675017|2.966342|4.666301|5.102010|3.963017|4.986580|10.425571|12.581772|14.543330|36.858105| |5.623590|2.303935|2.051014|1.879421|1.889079|1.695106|1.532036|1.516748|1.883368|0.038013|1.280555|2.126691|1.290126|1.205546|1.237582|9.270044|1.352996|11.494742|1.901453|2.084073|2.335727|2.563792|4.120871|4.248453|3.323254|3.903638|7.101928|7.672818|12.099097|13.727599|36.858105| |5.092111|2.098932|1.910330|1.759656|1.751600|1.585963|1.434260|1.413744|1.760805|0.035477|1.203995|2.003828|1.217313|1.143545|1.177420|8.878030|1.283085|10.949709|1.792086|1.896016|2.096026|2.236481|3.607647|3.593509|2.722895|3.102760|5.377331|5.078532|8.179424|8.011831|13.781601|36.858105| |5.280105|2.149047|1.975176|1.800575|1.763010|1.587473|1.433411|1.414890|1.760315|0.035498|1.201411|1.998889|1.213219|1.138136|1.171007|8.818257|1.277235|10.894850|1.786745|1.886468|2.096675|2.192850|3.507279|3.494744|2.574657|2.944817|5.115182|4.514953|6.967490|7.035877|7.998717|13.765120|36.858105| |6.173480|2.444797|2.222538|1.984271|1.920201|1.700868|1.531748|1.521217|1.884083|0.038101|1.275678|2.117005|1.281850|1.194287|1.224234|9.145850|1.340990|11.383212|1.890967|2.062761|2.341679|2.445307|3.851854|3.958902|2.871048|3.378345|6.112625|5.208749|7.492141|8.398699|7.044118|8.022307|13.765907|36.858105| |7.146307|2.771590|2.444496|2.154905|2.098928|1.833024|1.648317|1.646796|2.030617|0.041165|1.364399|2.257936|1.364745|1.263120|1.290254|9.564745|1.418993|11.983510|2.016480|2.301219|2.674631|2.868675|4.461399|4.834554|3.553538|4.408807|8.821703|7.784206|9.879818|14.421988|8.000970|6.890250|8.003659|14.427045|53.358707| |12.537610|4.605940|3.621339|3.050721|3.012213|2.480850|2.181789|2.198033|2.635264|0.053346|1.725830|2.808796|1.717008|1.554565|1.582294|11.446216|1.775425|14.906588|2.577652|3.525190|4.536393|5.184155|7.237974|10.566795|6.600053|7.832178|17.837665|7.569827|9.406814|6.317369|4.504229|3.697411|3.721537|4.608708|8.702598|36.858105| |14.082814|5.821720|4.293737|3.674528|3.784051|3.019867|2.581956|2.573549|3.011612|0.060299|1.954006|3.136597|1.958663|1.755881|1.796831|12.847388|2.048590|17.318576|2.992170|4.724045|6.405005|7.633869|9.478191|17.833227|7.830663|6.673699|10.626452|5.373423|7.627780|4.550298|3.676303|3.101799|3.049356|3.522708|5.968673|12.485968|36.858105| |16.858862|8.978748|17.743975|8.855146|5.610614|4.073299|3.501452|3.599410|4.049830|0.080825|2.525664|3.966491|2.490981|2.158653|2.172863|14.992290|2.521383|20.523816|3.845981|4.968330|5.641549|4.073791|6.138901|5.024913|2.910224|2.728377|3.783515|2.359780|3.724404|2.270871|1.995124|1.879544|1.970884|2.233482|3.304889|3.422041|3.810843|0.500000| |9.641548|5.686593|8.962350|17.711727|8.902608|6.988914|5.481112|5.090272|5.266380|0.098196|3.290518|4.928347|3.414669|2.877451|2.961152|19.610247|3.636089|29.652951|5.669103|5.664190|4.937191|3.551648|5.684051|4.177620|2.498658|2.254791|3.083511|1.981461|3.205603|1.907843|1.733429|1.642090|1.688540|1.848476|2.692090|2.659095|3.092184|0.213987|0.500000| |7.085623|4.019370|4.240249|5.710667|8.946716|17.591323|8.928388|5.969997|5.894248|0.101762|3.914083|5.600875|4.603976|3.849752|4.294958|26.882340|6.118070|54.785448|9.170748|7.142660|4.733145|3.809041|6.554934|4.314565|2.667231|2.259792|3.021854|1.973322|3.273531|1.859727|1.736179|1.619415|1.606065|1.706653|2.504791|2.482795|3.062944|0.097372|0.144660|0.500000| |7.098703|4.022935|4.765253|7.220116|8.966972|17.598884|8.936031|5.936693|5.880952|0.101327|3.921221|5.610444|4.633105|3.878964|4.339186|27.121561|6.202870|55.550139|9.259940|5.691773|4.221361|3.276497|5.494976|3.820514|2.356073|2.068018|2.805854|1.838234|3.026740|1.762216|1.638995|1.549607|1.561392|1.668682|2.420912|2.340388|2.789442|0.112420|0.216451|0.305378|0.500000| |8.392460|4.762922|5.076264|6.290535|7.612500|6.971856|9.122609|17.840467|12.495987|0.226802|5.710036|7.828400|5.036299|3.715867|3.442257|21.169669|4.129202|28.256397|7.774365|6.630938|5.210844|4.132080|7.602060|4.386430|2.731271|2.350863|3.002696|1.917877|3.196673|1.769172|1.613629|1.495768|1.500704|1.627767|2.418429|2.438123|2.874828|0.116921|0.154340|0.152547|0.151021|0.500000| |3.949318|1.983354|2.102295|2.436547|2.684526|3.269229|4.179129|3.927059|6.173807|0.107954|6.577040|11.764909|8.797766|17.827064|8.562850|49.108001|5.810452|31.256888|7.908401|2.438602|2.099123|1.920226|3.547586|2.312798|1.569090|1.411271|1.851019|1.254172|2.149418|1.192276|1.134442|1.077939|1.072555|1.123186|1.613490|1.441511|1.611903|0.054374|0.069943|0.088270|0.088813|0.089628|0.500000| |9.617553|5.706119|4.967154|5.662775|8.915708|6.986787|5.613590|5.363418|5.480955|0.102903|3.365818|5.028198|3.447634|2.881185|2.940463|19.391764|3.603290|29.043484|5.697616|17.727990|8.986575|7.243360|12.679713|6.888627|3.988913|3.109776|3.982680|2.490273|4.110689|2.246420|2.046001|1.852089|1.818637|1.963866|2.979987|3.272165|4.364335|0.107812|0.124214|0.211349|0.143446|0.167243|0.070109|0.500000| |8.479883|3.669248|2.929255|2.706748|2.948486|2.539254|2.299258|2.329634|2.826742|0.057259|1.858938|3.031837|1.842599|1.667556|1.686455|12.149105|1.881383|15.541072|2.742529|3.710739|4.397894|6.392324|10.602992|12.382197|17.512956|8.853174|9.361456|5.467084|9.387325|4.001419|3.492211|2.823935|2.601035|2.824409|4.692875|5.740597|6.972498|0.073125|0.065351|0.073649|0.063897|0.070871|0.043027|0.107596|0.500000| |9.419960|3.986306|3.104575|2.820568|3.049428|2.583474|2.411232|2.533732|3.102928|0.064111|2.001810|3.276348|1.934917|1.727754|1.714723|12.188791|1.904477|15.290176|2.839461|3.881631|4.781881|7.643483|14.625477|12.514158|17.685189|8.859290|7.655225|4.342678|7.514053|3.298404|2.842642|2.383189|2.266152|2.502250|4.104385|4.958205|5.691676|0.077388|0.067609|0.073048|0.064188|0.078914|0.044734|0.110970|0.301670|0.500000| |7.724592|3.066240|2.516273|2.257528|2.332889|2.024807|1.879982|1.939182|2.414178|0.049763|1.595974|2.648390|1.559129|1.421844|1.423146|10.352997|1.560585|12.739634|2.273033|2.758068|3.294181|4.258702|7.170774|7.693436|8.866771|17.699324|12.519017|7.722342|14.982711|4.798390|3.928337|3.085120|2.859176|3.190953|5.545707|5.692209|4.989884|0.065739|0.055809|0.057080|0.052131|0.059063|0.037151|0.076458|0.216263|0.209757|0.500000| |10.522830|3.863486|3.045711|2.620292|2.641355|2.219504|2.056477|2.153117|2.656636|0.055146|1.726808|2.850959|1.670823|1.505864|1.498747|10.781752|1.654172|13.404084|2.442111|3.136543|3.979143|5.154735|8.215721|9.537530|8.900625|17.530397|12.502783|6.106267|9.678510|4.350986|3.416371|2.821305|2.760182|3.222581|5.627569|7.046799|5.843383|0.079991|0.063928|0.061262|0.057024|0.067018|0.039212|0.083736|0.174049|0.217197|0.300750|0.500000| |5.296753|2.200910|1.955542|1.811960|1.845080|1.668861|1.515085|1.499296|1.867503|0.037684|1.273326|2.117779|1.283478|1.201772|1.233476|9.255795|1.345297|11.413449|1.887732|2.049012|2.273998|2.534140|4.136474|4.175770|3.371710|3.878387|6.666530|7.176963|13.244869|8.927921|17.774955|8.857500|5.655147|5.047006|7.775077|4.069735|3.500143|0.052391|0.046379|0.047816|0.044605|0.044155|0.031450|0.056625|0.101636|0.080609|0.112423|0.092214|0.500000| |4.555471|1.903622|1.749210|1.630576|1.631458|1.494505|1.356689|1.333010|1.667296|0.033547|1.146735|1.913296|1.162703|1.097925|1.132650|8.592510|1.229287|10.511344|1.707724|1.756258|1.913623|2.033969|3.319588|3.210433|2.440901|2.715759|4.510389|4.124707|7.007665|5.667922|8.909064|17.720971|8.891822|5.670569|6.752788|3.109493|2.717035|0.047742|0.042510|0.042557|0.040659|0.038940|0.028808|0.047989|0.071073|0.060177|0.075934|0.068788|0.212198|0.500000| |4.807552|1.973430|1.842391|1.691252|1.648976|1.497428|1.355959|1.335325|1.667238|0.033593|1.143156|1.906264|1.156715|1.089698|1.122772|8.497866|1.220469|10.427638|1.700053|1.743574|1.915680|1.976922|3.183558|3.087946|2.256688|2.532148|4.240606|3.599579|5.725337|5.038767|5.656065|8.862019|17.736270|8.910279|7.763872|3.138272|2.656156|0.051404|0.044460|0.042013|0.041176|0.039162|0.028578|0.046675|0.063247|0.055963|0.068448|0.066796|0.123620|0.212220|0.500000| |6.192529|2.432768|2.244539|1.990083|1.897581|1.678727|1.514331|1.506466|1.867924|0.037816|1.264360|2.099968|1.268789|1.181935|1.210194|9.039536|1.324506|11.223638|1.869345|2.012239|2.282022|2.336314|3.679298|3.710864|2.638716|3.064635|5.333841|4.249248|6.259239|5.909454|5.040593|5.671165|8.896194|17.711738|12.725614|4.199561|3.267507|0.063665|0.051866|0.046414|0.046030|0.044810|0.030897|0.052738|0.071056|0.064786|0.079666|0.083584|0.109137|0.124063|0.213933|0.500000| |10.651639|4.062392|3.377473|2.887571|2.818832|2.361895|2.062949|2.051389|2.465201|0.049628|1.630705|2.657955|1.636771|1.493667|1.531366|11.174632|1.715826|14.586314|2.462539|3.191665|3.918026|4.198478|6.046705|7.688600|4.954247|5.670153|12.408060|7.178156|8.820447|7.406416|5.151673|4.320048|4.480394|5.773796|11.128969|17.732253|8.915949|0.090389|0.071178|0.065858|0.062922|0.062425|0.038496|0.082377|0.129236|0.109090|0.127583|0.143475|0.122643|0.098238|0.102791|0.143097|0.500000| |15.331690|5.023779|3.906735|3.163874|3.029406|2.463918|2.189443|2.236720|2.689013|0.054855|1.748354|2.850610|1.723058|1.552857|1.569331|11.302291|1.757203|14.591215|2.572728|3.487076|4.594193|5.045545|7.087375|9.428820|5.759654|6.991980|12.451901|5.952742|7.970868|5.198404|3.818397|3.271110|3.407189|4.306801|7.816263|17.566460|8.872364|0.105178|0.076628|0.067205|0.064741|0.069677|0.040067|0.087879|0.132375|0.129813|0.143260|0.208022|0.095650|0.077233|0.081572|0.114928|0.302942|0.500000| |16.981177|7.436475|5.371870|4.437034|4.428912|3.395574|2.816739|2.777173|3.190589|0.063371|2.059061|3.276464|2.077617|1.852431|1.905795|13.545977|2.198183|18.755814|3.217340|5.410978|7.541345|7.193467|8.828335|12.387889|5.661798|4.977752|7.700856|4.278038|6.233645|3.910802|3.246321|2.856532|2.883083|3.333239|5.402067|8.896253|17.687369|0.129591|0.101467|0.094160|0.087913|0.086663|0.046929|0.130346|0.142606|0.127433|0.109415|0.130604|0.084852|0.070138|0.071113|0.088480|0.214031|0.216537|0.500000| 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