Version2.0 2020-07-31T23:52:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1C(=O)Nc2cc(ccc2N3CCCC3)N4CCOCC4)F)F C49721029 RHF 6-31G(d) (6D,7F) c1cc(c(cc1C(=O)Nc2cc(ccc2N3CCCC3)N4CCOCC4)F)F C01[X(C21H23F2N3O2)] 147 C1 466 O=C(c1ccc(c(c1)F)F)Nc1cc(ccc1N1CCCC1)N1CCOCC1 O=C(c1ccc(c(c1)F)F)Nc1cc(ccc1N1CCCC1)N1CCOCC1 Fc1ccc(cc1F)C(=O)Nc2cc(ccc2N3CCCC3)N4CCOCC4 InChIKey=VDCHMZLENLFINN-UHFFFAOYSA-N InChI=1S/C21H23F2N3O2/c22-17-5-3-15(13-18(17)23)21(27)24-19-14-16(25-9-11-28-12-10-25)4-6-20(19)26-7-1-2-8-26/h3-6,13-14H,1-2,7-12H2,(H,24,27) InChI=1/C21H23F2N3O2/c22-17-5-3-15(13-18(17)23)21(27)24-19-14-16(25-9-11-28-12-10-25)4-6-20(19)26-7-1-2-8-26/h3-6,13-14H,1-2,7-12H2,(H,24,27)/f/h24H c1cc(c(cc1C(=O)Nc2cc(ccc2N3CCCC3)N4CCOCC4)F)F C01[X(C21H23F2N3O2)] 147 C01 466 O=C(c1ccc(c(c1)F)F)Nc1cc(ccc1N1CCCC1)N1CCOCC1 O=C([C]1[CH][CH][C]([C]([CH]1)F)F)N[C]1[CH][C]([CH][CH][C]1N1CCCC1)N1CCOCC1 F[C]1[CH][CH][C]([CH][C]1F)C(=O)N[C]2[CH][C]([CH][CH][C]2N3CCCC3)N4CCOCC4 InChIKey=VDCHMZLENLFINN-UHFFFAOYSA-N InChI=1S/C21H23F2N3O2/c22-17-5-3-15(13-18(17)23)21(27)24-19-14-16(25-9-11-28-12-10-25)4-6-20(19)26-7-1-2-8-26/h3-6,13-14H,1-2,7-12H2,(H,24,27) InChI=1/C21H23F2N3O2/c22-17-5-3-15(13-18(17)23)21(27)24-19-14-16(25-9-11-28-12-10-25)4-6-20(19)26-7-1-2-8-26/h3-6,13-14H,1-2,7-12H2,(H,24,27)/f/h24H 2558.1267397693 -1320.5542646 1-A 15372.9963 102 364 466 |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| -26.33032 -26.32449 -20.55637 -20.53595 -15.60004 -15.56738 -15.56317 -11.36542 -11.34708 -11.34062 -11.28470 -11.27149 -11.26945 -11.26829 -11.26766 -11.26603 -11.26250 -11.25979 -11.25851 -11.25757 -11.25720 -11.25136 -11.24975 -11.23749 -11.23210 -11.23103 -11.22214 -11.21563 -1.65460 -1.63783 -1.40509 -1.38659 -1.27958 -1.25070 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12.00000 18.99840 18.99840 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 8040.4034 20727.6197 27773.0801 0.99950 0.03164 0.00225 -0.03163 0.99950 -0.00285 -0.00234 0.00278 0.99999 1 0.01077 0.00418 0.00312 0.22446 0.08707 0.06498 24.68 38.00 48.90 54.24 65.21 72.73 82.90 97.82 128.96 149.14 168.11 220.69 249.72 282.36 324.59 338.13 354.96 391.30 394.55 418.28 448.29 481.12 511.10 540.73 598.43 601.81 645.61 689.12 696.21 735.19 762.01 783.65 796.44 833.45 862.79 893.98 900.11 964.47 1002.68 1011.62 1020.20 1051.93 1086.13 1098.43 1139.31 1176.07 1202.94 1213.36 1241.00 1295.83 1331.12 1341.02 1351.14 1355.17 1357.61 1371.57 1389.03 1427.36 1452.05 1482.94 1488.78 1497.80 1499.79 1512.54 1534.56 1546.59 1552.08 1567.42 1624.91 1650.07 1685.32 1707.83 1733.09 1763.05 1768.17 1770.72 1799.61 1817.17 1850.67 1856.96 1864.97 1885.74 1915.84 1928.12 1935.65 1938.12 1942.30 1950.46 1969.78 1993.76 2006.10 2039.03 2044.65 2063.76 2070.56 2082.94 2098.83 2101.22 2102.36 2151.89 2167.09 2167.99 2217.06 2223.78 2251.55 2281.87 2286.72 2305.52 2352.44 2360.73 2370.23 2372.44 2381.59 2384.95 2395.75 2399.21 2424.46 2456.07 2487.63 2554.65 2593.31 2619.27 2627.55 2794.08 4521.17 4535.06 4542.16 4551.98 4591.13 4604.55 4641.54 4663.38 4685.88 4700.63 4702.24 4705.11 4723.05 4729.34 4729.98 4755.17 4840.45 4873.11 4900.69 4901.78 4932.40 4995.89 5562.83 0.450046 0.473000 0.473944 0.393536 -1320.104218 -1320.081264 -1320.080320 -1320.160729 2.696931D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE c1cc(c(cc1C(=O)Nc2cc(ccc2N3CCCC3)N4CCOCC4)F)F C49721029 RHF 6-31G(d) (6D,10F) C1 387.175834 |X|Y|Z| 65.264441 103.371927 20.682381 51.867254 25 6 7 8 21 3 1 |36.858105| |13.735727|36.858105| |7.995181|13.862276|36.858105| |6.917814|7.962491|13.786791|36.858105| |7.934778|6.861357|7.966541|13.890686|36.858105| |13.727146|7.907520|6.892354|7.971934|13.682424|36.858105| |7.459745|4.990894|4.463291|5.093562|7.718959|12.649259|36.858105| |5.307198|4.022200|3.851507|4.601743|6.851188|8.102365|15.860841|73.516695| |6.561320|4.456810|3.783024|3.989321|5.250764|7.886862|14.064265|14.951412|53.358707| |4.460215|3.372595|2.958955|3.107556|3.875206|5.036425|7.643262|11.559208|18.476547|36.858105| |3.613196|2.866765|2.618852|2.821282|3.508128|4.217971|6.278769|11.671783|10.544984|13.774608|36.858105| |2.893844|2.391499|2.202555|2.338245|2.791739|3.229235|4.303268|7.966856|6.958397|7.884297|13.640123|36.858105| |2.720252|2.274267|2.067582|2.145312|2.499667|2.908961|3.677542|6.424410|6.204731|6.858739|7.938066|13.723085|36.858105| |3.037532|2.507264|2.226638|2.267424|2.628301|3.148049|3.913777|6.422593|7.119971|7.973256|6.914950|7.934713|13.732821|36.858105| |3.881807|3.059985|2.649172|2.687207|3.180458|4.011484|5.165161|7.876217|10.899129|13.562592|7.879757|6.790311|7.877943|13.813913|36.858105| |4.270529|3.383375|2.829051|2.766612|3.179600|4.070379|4.727255|6.862399|9.604678|7.818053|5.135276|4.498719|5.088713|7.710967|13.325055|53.358707| |3.636405|3.046374|2.609820|2.544262|2.848603|3.470071|3.829891|5.751364|6.972047|5.442155|4.069540|3.753365|4.304191|6.087636|7.735164|17.773473|36.858105| |3.608614|3.154808|2.649939|2.490259|2.687827|3.236608|3.328321|4.989760|5.674448|4.080434|3.194193|2.950003|3.284907|4.289170|5.149243|11.048485|12.422921|36.858105| |3.720922|3.232502|2.651418|2.455910|2.643369|3.233098|3.317424|4.966900|5.655326|4.072111|3.187499|2.948328|3.286897|4.292112|5.146203|11.034757|7.807925|12.290916|36.858105| |3.828626|3.163254|2.619095|2.496450|2.778416|3.475978|3.818626|5.715105|6.949494|5.429504|4.056310|3.750656|4.308925|6.093344|7.735050|17.775882|8.191910|7.801919|12.413904|36.858105| |2.491825|2.114312|1.990914|2.135704|2.520237|2.798554|3.593070|7.014077|5.328727|5.169332|7.914336|13.496991|7.744651|5.128777|4.518612|4.593932|2.953110|2.424395|2.421715|2.947312|53.358707| |2.122227|1.840444|1.740731|1.848075|2.129112|2.328726|2.852747|5.423404|4.229043|3.926484|5.140735|7.778143|6.663664|4.495920|3.748557|3.996784|2.675285|2.223147|2.206327|2.631720|17.869883|36.858105| |1.906452|1.680060|1.614536|1.727521|1.972864|2.102794|2.519538|4.890137|3.588351|3.144319|3.983011|5.106246|4.374291|3.328181|2.942921|3.285573|2.236075|1.907146|1.887911|2.190474|10.700663|12.526293|36.858105| |1.885382|1.667132|1.607828|1.723745|1.965104|2.082132|2.481155|4.885744|3.459929|2.965148|3.745977|4.538307|3.806009|2.994342|2.724295|3.079478|2.063206|1.790098|1.800318|2.087416|9.232593|7.906152|13.623469|73.516695| |2.117098|1.852291|1.789131|1.938915|2.245155|2.380868|2.898583|5.894573|3.957361|3.375204|4.449299|5.113040|3.955952|3.144280|2.961645|3.310918|2.173312|1.882654|1.903600|2.223832|10.655277|6.776874|8.208966|24.193155|36.858105| |2.439674|2.085115|1.976198|2.127065|2.501825|2.744915|3.474092|6.993008|4.906086|4.431555|6.352989|7.820606|5.382446|4.059931|3.791156|4.045916|2.567264|2.183911|2.232709|2.692648|17.759498|7.933402|6.793549|14.066874|12.540840|36.858105| |4.672514|5.308414|8.176933|14.393959|8.140207|5.285354|3.962521|6.804341|4.367464|2.629956|2.463196|2.088845|1.915737|1.994355|2.303209|3.188365|2.195288|2.147998|2.105335|2.132822|2.653209|1.707625|1.621714|2.885979|1.817221|1.951802|97.533100| |5.298614|8.143267|14.415709|8.172849|5.311110|4.663110|3.408569|5.432328|4.092981|2.461869|2.216439|1.911137|1.812605|1.942232|2.258350|3.290529|2.278676|2.355237|2.356627|2.285924|2.381337|1.553264|1.453102|2.576308|1.597027|1.741184|16.087796|97.533100| |17.741244|8.984244|5.692338|4.977749|5.632619|8.868870|6.806115|8.611860|9.742021|4.916066|3.794681|3.060340|2.945048|3.392126|4.463201|7.062493|4.189529|4.233495|4.593288|4.771113|3.507855|2.198730|1.945238|3.408293|2.139484|2.505474|8.322617|9.620690|0.500000| |8.846979|17.745877|9.004888|5.673016|4.948603|5.618589|4.051161|5.953035|5.229240|3.038237|2.586327|2.207338|2.137842|2.375718|2.860301|4.410773|2.958586|3.190672|3.338392|3.148737|2.660561|1.723332|1.572252|2.772221|1.715787|1.926608|9.646632|16.660027|0.214969|0.500000| |5.642396|4.950123|5.667987|8.983569|17.768488|8.883180|7.201611|13.579794|6.604472|3.777450|3.595513|2.861398|2.507069|2.572014|3.048046|4.009633|2.661045|2.461363|2.402189|2.558244|3.591430|2.215784|2.079733|3.693004|2.397015|2.632820|16.567673|9.634203|0.123732|0.107524|0.500000| |7.484738|4.946602|3.979010|3.986054|4.969935|7.553051|9.385360|10.828124|26.052670|9.521081|5.805167|4.313384|4.134251|5.031242|7.898250|11.981419|6.158158|5.127729|5.077777|6.064187|4.579059|2.782812|2.373389|4.051127|2.549098|3.092951|7.124696|7.113090|0.253813|0.120654|0.121802|0.500000| |3.640661|2.907360|2.720329|3.017232|3.846265|4.473600|6.895993|15.211256|9.602672|8.978378|17.847405|8.908733|5.656583|4.984813|5.634941|5.690456|3.447524|2.819769|2.808890|3.424601|9.934669|4.732370|3.959539|6.855674|4.850208|6.665837|5.970208|5.153100|0.102143|0.071733|0.113745|0.144508|0.500000| |2.363098|2.019721|1.852392|1.914855|2.194073|2.500005|3.051570|5.391709|4.938881|4.948929|5.631519|8.864792|17.766675|8.962411|5.643568|5.643612|3.708962|2.936973|2.941865|3.719864|9.517634|7.453477|4.688966|7.031965|3.869448|4.998181|3.895739|3.701967|0.070588|0.053226|0.061311|0.093625|0.123909|0.500000| |2.747643|2.322319|2.061619|2.071260|2.349374|2.773920|3.290018|5.386138|5.761702|5.657951|4.973197|5.655158|8.958675|17.709837|8.971990|9.605908|6.269243|4.522409|4.533657|6.292846|5.659563|3.917807|2.988280|4.779955|2.751735|3.411963|4.129018|4.101416|0.085569|0.062147|0.063467|0.118570|0.108056|0.218048|0.500000| |3.729536|3.124861|2.725268|2.700436|3.050372|3.673147|4.061313|6.097517|7.255267|5.466023|4.147037|3.735893|4.102798|5.406490|6.865916|12.351060|17.589449|8.654535|5.686388|5.817520|4.047217|2.678777|2.263577|3.686831|2.192112|2.560121|5.250489|5.322090|0.114672|0.082679|0.079708|0.175068|0.099447|0.097910|0.145682|0.500000| |3.033520|2.598962|2.275079|2.237073|2.488756|2.948984|3.288016|5.130944|5.767568|4.798475|3.841322|3.769320|4.578864|6.590556|6.961890|12.241580|17.465152|8.771838|6.408334|6.994204|4.064895|2.786898|2.304104|3.729855|2.171148|2.554404|4.422503|4.537178|0.095070|0.070436|0.065705|0.131944|0.089696|0.113186|0.213027|0.301700|0.500000| |4.018662|3.573331|2.967276|2.742420|2.919497|3.510148|3.457175|5.108656|5.722650|3.866200|3.040593|2.742954|2.947684|3.692309|4.517367|9.016462|8.802563|17.578775|8.739127|6.017964|3.113152|2.082541|1.812701|3.041220|1.811282|2.081005|5.275452|5.920462|0.129354|0.101082|0.073117|0.147096|0.076348|0.073099|0.103967|0.221857|0.175624|0.500000| |3.014889|2.719654|2.341656|2.208533|2.351927|2.747815|2.816483|4.339731|4.634288|3.410604|2.793026|2.654349|2.986382|3.792699|4.227665|7.972235|8.741589|17.582753|8.639855|5.928817|3.029966|2.085149|1.801798|2.994219|1.749892|2.003701|4.366404|4.778186|0.095259|0.076997|0.060546|0.110944|0.069089|0.076231|0.115150|0.190749|0.223615|0.303174|0.500000| |4.245090|3.738886|2.965035|2.670085|2.829568|3.492802|3.427756|5.058255|5.670660|3.841950|3.023535|2.734570|2.943411|3.685739|4.497865|8.960714|5.994796|8.736875|17.575060|8.788699|3.102478|2.058659|1.785603|3.060343|1.836153|2.140484|5.085670|5.919440|0.150844|0.110597|0.070043|0.144133|0.075734|0.073116|0.104026|0.135473|0.135464|0.229196|0.181415|0.500000| |3.113710|2.793639|2.341293|2.170780|2.305793|2.743942|2.807219|4.318501|4.621394|3.407760|2.789797|2.656685|2.994838|3.805633|4.234310|7.982991|5.954887|8.641520|17.582481|8.743725|3.029754|2.066870|1.779165|3.020839|1.777678|2.064575|4.256540|4.777214|0.103347|0.081063|0.058802|0.109985|0.068840|0.076560|0.115888|0.126689|0.153692|0.180817|0.222458|0.303337|0.500000| |3.161122|2.682270|2.282544|2.200052|2.435455|2.954476|3.282003|5.104864|5.757404|4.793859|3.832670|3.770299|4.590698|6.607248|6.970482|12.242247|6.982071|6.379950|8.771920|17.467818|4.059228|2.732582|2.248462|3.784895|2.231269|2.700886|4.306823|4.550646|0.104774|0.074216|0.063407|0.130623|0.089176|0.113756|0.214562|0.140898|0.197147|0.135413|0.152254|0.175810|0.224302|0.500000| |4.127687|3.362902|2.746173|2.603792|2.905218|3.688034|4.038987|6.022400|7.212400|5.440539|4.119663|3.727769|4.105165|5.405809|6.858430|12.352312|5.818877|5.692363|8.648456|17.585666|4.029963|2.600981|2.180699|3.762858|2.285012|2.790919|4.966878|5.358413|0.147350|0.093091|0.073769|0.170357|0.098156|0.098258|0.146146|0.128891|0.141005|0.136275|0.126422|0.221813|0.190191|0.301857|0.500000| |2.031788|1.770299|1.663732|1.746659|1.992111|2.190810|2.642478|4.935334|3.952631|3.644809|4.537199|6.672529|6.533502|4.463128|3.615028|3.908855|2.600913|2.188653|2.209359|2.652948|12.237355|17.439297|8.899532|12.504985|5.852652|6.996041|3.626053|3.356513|0.059060|0.046442|0.056942|0.073372|0.113905|0.226031|0.111590|0.070838|0.076015|0.056433|0.057312|0.057033|0.058144|0.078036|0.073233|0.500000| |2.100103|1.825191|1.724706|1.825795|2.096057|2.293662|2.789594|5.209259|4.198916|3.910975|4.901349|7.224009|6.977414|4.760745|3.863711|4.133486|2.845700|2.327705|2.263779|2.678150|12.479157|17.584551|8.913200|10.173018|5.052911|5.710234|3.796125|3.468205|0.060507|0.047570|0.060387|0.077785|0.122103|0.226565|0.117145|0.079917|0.083830|0.060296|0.061090|0.058087|0.058913|0.077641|0.071921|0.300319|0.500000| |1.735014|1.544198|1.484987|1.577585|1.779681|1.889756|2.220644|4.242877|3.173388|2.742347|3.325273|4.168481|3.841868|3.011922|2.639448|3.010156|2.079903|1.791565|1.771823|2.034057|7.706405|8.851911|17.601542|16.916945|5.891464|5.051219|3.347692|3.030855|0.049281|0.040423|0.051791|0.059269|0.090567|0.118779|0.077348|0.058231|0.060147|0.047185|0.047500|0.046432|0.046829|0.058538|0.055953|0.217994|0.211019|0.500000| |1.927301|1.701405|1.648690|1.780626|2.040759|2.150371|2.577982|5.064807|3.619703|3.124489|3.957995|4.814708|4.035322|3.165998|2.873159|3.230135|2.223289|1.892145|1.848568|2.121467|9.577545|8.879719|17.504054|16.551475|7.304549|5.914131|3.781983|3.335780|0.054080|0.043991|0.060426|0.066250|0.112475|0.115539|0.078610|0.063545|0.063191|0.050390|0.049629|0.048749|0.048137|0.059782|0.058374|0.174185|0.218060|0.300117|0.500000| |2.031074|1.793238|1.739048|1.880730|2.157595|2.269106|2.708059|5.498962|3.640615|3.017457|3.812941|4.177986|3.377110|2.786289|2.664217|3.045286|1.995281|1.757501|1.795069|2.081686|7.683620|5.047342|5.892697|16.908160|17.605315|8.855334|3.987962|3.511595|0.056867|0.046278|0.063866|0.065692|0.115984|0.091943|0.068720|0.055588|0.055107|0.047142|0.045439|0.048481|0.046788|0.057897|0.060064|0.131383|0.110590|0.132297|0.147894|0.500000| |2.155514|1.889059|1.844619|2.026199|2.361829|2.464750|3.008160|6.270298|4.014531|3.357365|4.430470|4.811829|3.682314|2.996708|2.888130|3.252286|2.157173|1.865847|1.862641|2.151378|9.519411|5.888252|7.296784|16.547054|17.504302|8.881476|4.303033|3.697786|0.059721|0.048251|0.071275|0.071382|0.140764|0.098077|0.072674|0.061360|0.059438|0.050313|0.048131|0.050108|0.048066|0.059300|0.061027|0.134256|0.132304|0.147883|0.218338|0.300099|0.500000| |2.736334|2.308216|2.189056|2.381471|2.853513|3.146517|4.098604|8.604940|5.594063|4.917680|7.230510|7.279464|4.925068|3.971027|3.945465|4.229017|2.632812|2.251642|2.314312|2.793433|12.397723|5.708639|5.060104|10.178694|8.917904|17.631936|4.877993|4.290855|0.077432|0.058580|0.084025|0.095207|0.238095|0.120651|0.091590|0.073260|0.071217|0.060203|0.056736|0.062420|0.058815|0.076083|0.081751|0.142328|0.127546|0.110661|0.132667|0.211091|0.217714|0.500000| |2.333357|2.006267|1.885478|1.998984|2.317113|2.561605|3.164834|6.152974|4.548853|4.086959|5.405103|6.746170|5.276259|4.025170|3.669052|3.969103|2.500190|2.152747|2.242494|2.727242|12.286624|7.037468|5.870487|12.496411|8.880498|17.443172|4.120005|3.761209|0.067459|0.052052|0.066622|0.081432|0.147553|0.141781|0.096031|0.067925|0.069641|0.056492|0.055066|0.059578|0.058187|0.077219|0.079411|0.205669|0.142891|0.131524|0.134762|0.217213|0.173950|0.301321|0.500000| 1318.980652 -8212.346173 3188.842531 -174.158225 -3878.681216 2558.126924 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