Version2.0 2020-08-08T18:26:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)Oc2ccc3c(c2)[C@H]4C=CC[C@H]4[C@H](N3)c5c(cccc5Cl)Cl C20749895 RHF 6-31G(d) (6D,7F) c1ccc(cc1)Oc2ccc3c(c2)[C@H]4C=CC[C@H]4[C@H](N3)c5c(cccc5Cl)Cl C01[X(C24H19Cl2N1O1)] 135 C1 466 Clc1cccc(c1[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)Oc1ccccc1)Cl Clc1cccc(c1[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)Oc1ccccc1)Cl Clc1cccc(Cl)c1[C@H]2Nc3ccc(Oc4ccccc4)cc3[C@H]5C=CC[C@@H]25 InChIKey=SBNYZTMDXKDWIM-RHGYRFJNSA-N InChI=1S/C24H19Cl2NO/c25-20-10-5-11-21(26)23(20)24-18-9-4-8-17(18)19-14-16(12-13-22(19)27-24)28-15-6-2-1-3-7-15/h1-8,10-14,17-18,24,27H,9H2/t17-,18+,24-/m0/s1 InChI=1/C24H19Cl2NO/c25-20-10-5-11-21(26)23(20)24-18-9-4-8-17(18)19-14-16(12-13-22(19)27-24)28-15-6-2-1-3-7-15/h1-8,10-14,17-18,24,27H,9H2/t17-,18+,24-/m0/s1 c1ccc(cc1)Oc2ccc3c(c2)[C@H]4C=CC[C@H]4[C@H](N3)c5c(cccc5Cl)Cl C01[X(C24H19Cl2N1O1)] 135 C01 466 Clc1cccc(c1[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)Oc1ccccc1)Cl Cl[C]1[CH][CH][CH][C]([C]1[C@H]1N[C]2[CH][CH][C]([CH][C]2[C@@H]2[C@H]1CC=C2)O[C]1[CH][CH][CH][CH][CH]1)Cl Cl[C]1[CH][CH][CH][C](Cl)[C]1[C@H]2N[C]3[CH][CH][C]([CH][C]3[C@H]4C=CC[C@@H]24)O[C]5[CH][CH][CH][CH][CH]5 InChIKey=SBNYZTMDXKDWIM-RHGYRFJNSA-N InChI=1S/C24H19Cl2NO/c25-20-10-5-11-21(26)23(20)24-18-9-4-8-17(18)19-14-16(12-13-22(19)27-24)28-15-6-2-1-3-7-15/h1-8,10-14,17-18,24,27H,9H2/t17-,18+,24-/m0/s1 InChI=1/C24H19Cl2NO/c25-20-10-5-11-21(26)23(20)24-18-9-4-8-17(18)19-14-16(12-13-22(19)27-24)28-15-6-2-1-3-7-15/h1-8,10-14,17-18,24,27H,9H2/t17-,18+,24-/m0/s1 2759.1230644139 -1968.1431446 1-A 15495.3244 106 360 466 |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|A|A|A|A| -104.83788 -104.82945 -20.58901 -15.56419 -11.32138 -11.32133 -11.29368 -11.28444 -11.28098 -11.28030 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2.76323 2.78367 2.78902 2.80177 2.83153 2.85739 2.87165 2.87985 2.89023 2.90406 2.91804 2.94304 2.94392 2.96421 2.96904 2.97933 2.99185 3.02418 3.04148 3.04602 3.05106 3.06537 3.06658 3.07193 3.08183 3.10588 3.11250 3.11677 3.12996 3.13933 3.17141 3.18341 3.19518 3.21450 3.24844 3.26287 3.32869 3.33365 3.33784 3.37278 3.39758 3.43794 3.46511 3.61066 3.62768 3.73503 3.84878 3.87824 4.47502 4.48366 4.49510 4.53005 4.53400 4.55059 4.55318 4.56513 4.58058 4.61545 4.64895 4.66447 4.69740 4.74826 4.76778 4.77155 4.79689 4.80181 4.81261 4.84810 4.90000 4.94441 5.02280 5.02613 5.13189 5.14925 5.20820 5.32115 10.74351 -3.3320 0.7911 0.0380 3.4248 |XX|YY|ZZ|XY|XZ|YZ| -151.2646 -178.3438 -173.9061 -0.7656 5.4191 -1.3668 |XX|YY|ZZ|XY|XZ|YZ| 16.5736 -10.5057 -6.0680 -0.7656 5.4191 -1.3668 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -138.4307 0.4768 -8.9956 5.5529 27.3040 -4.1018 -1.9501 15.0855 5.8481 11.9710 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -15278.8184 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|1.990665|2.259146|2.655556|2.631208|2.231674|1.983326|5.364581|3.820132|3.984173|5.219258|7.914361|6.786507|4.566663|7.483906|0.173246|5.130408|5.090361|7.249972|12.413936|0.248174|36.858105| |1.957994|2.191867|2.585242|2.635097|2.255613|1.982485|5.499561|3.884285|3.995822|5.062214|7.223730|6.580309|4.634532|7.015798|0.185543|4.624154|4.305460|5.435755|9.033583|0.222001|17.562707|0.500000| |2.200615|2.543865|3.050552|2.979034|2.464774|2.176783|6.101584|4.557872|5.165987|7.877864|13.590767|7.837466|5.164747|6.555324|0.145047|4.826943|4.739378|6.177903|7.825609|0.157818|13.142682|0.255854|53.358707| |1.732611|1.941324|2.217934|2.184689|1.899100|1.718860|4.338559|2.947227|3.115371|3.917413|5.049356|4.402392|3.342593|4.852706|0.120989|3.887973|4.135039|5.950708|7.444592|0.192254|12.423725|0.251798|10.361706|36.858105| 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|1.576967|1.739535|1.965941|1.964383|1.738908|1.578113|3.898366|2.575333|2.668859|3.201065|3.921850|3.633192|2.903609|4.093852|0.109977|3.346883|3.477881|4.585179|5.726882|0.173191|7.553007|0.206376|6.962573|13.563905|8.069240|6.972994|7.989865|13.800852|36.858105| |1.583787|1.728070|1.960789|2.002348|1.787440|1.607524|4.033244|2.631271|2.640474|3.050927|3.714086|3.679029|3.017084|4.259544|0.125342|3.370951|3.299232|3.994962|5.376394|0.178974|6.253768|0.211737|5.920584|6.905206|4.749374|4.250271|4.818915|7.187894|10.864429|448.794386| |1.789391|2.040773|2.289991|2.160591|1.867974|1.727550|4.121191|2.773903|3.061842|3.877441|4.505101|3.707594|2.974839|3.703028|0.088010|3.385995|3.847057|5.263399|4.759247|0.113185|5.761322|0.124050|8.684395|6.845330|10.891318|7.229704|4.829160|4.235176|4.731912|27.597592|448.794386| |17.723469|8.909872|5.624734|4.944452|5.637141|8.884214|6.499077|3.128319|2.845326|2.437458|2.278597|2.419056|2.820940|2.165725|0.057637|2.284248|2.108085|1.907264|1.892025|0.048612|1.809290|0.049303|2.699788|1.596561|1.540345|1.387422|1.299205|1.328243|1.460502|11.737284|13.349623|0.500000| |8.928882|17.710625|8.949514|5.666671|4.963797|5.658763|7.447447|3.898823|3.571574|3.091169|2.900721|3.072788|3.548396|2.694813|0.068972|2.922184|2.722091|2.422044|2.337218|0.058510|2.208866|0.058747|3.386240|1.919084|1.864130|1.649098|1.516814|1.540832|1.712087|13.489061|16.635300|0.214685|0.500000| |5.634312|8.904843|17.763384|8.899258|5.633629|4.952628|12.518719|7.415058|6.257174|4.989036|4.569158|4.974913|6.262090|3.896196|0.096162|4.058551|3.573326|3.188290|3.182882|0.076606|3.016715|0.079960|4.844812|2.480105|2.349239|2.009708|1.831835|1.884455|2.155969|17.011405|20.985388|0.123981|0.216194|0.500000| |5.624904|4.965900|5.654581|8.960615|17.734738|8.875864|13.502207|4.910490|4.051935|3.150411|2.862033|3.121982|4.014648|2.647334|0.073659|2.568892|2.235832|2.071690|2.212331|0.057063|2.167168|0.061762|3.218178|1.850713|1.717688|1.529149|1.453847|1.526387|1.713180|14.315840|14.308218|0.123678|0.107736|0.124321|0.500000| |8.899211|5.660263|4.948581|5.655239|8.962180|17.711370|7.607916|3.340058|2.956583|2.454461|2.271307|2.433645|2.928738|2.155120|0.058981|2.189522|1.971142|1.807955|1.858251|0.048218|1.798888|0.050195|2.656839|1.577038|1.496216|1.349496|1.279109|1.324229|1.461696|12.003726|12.655674|0.214040|0.124212|0.107510|0.214362|0.500000| |3.448565|3.981535|5.284020|5.831402|4.461797|3.596414|12.937567|8.934719|17.729398|8.905971|5.616701|4.926643|5.665254|3.534244|0.090904|3.120151|2.797820|2.811051|3.073718|0.074414|3.325536|0.092937|5.691857|2.727468|2.546761|2.171354|1.989458|2.063363|2.377981|18.834455|22.142739|0.081334|0.098667|0.157076|0.117275|0.085852|0.500000| |2.540609|2.944251|3.621096|3.606853|2.931815|2.540121|7.508009|5.668694|8.954660|17.698145|8.908739|5.635751|4.980612|4.070506|0.099632|3.395879|3.200540|3.523651|3.916833|0.091033|4.788402|0.127654|9.855755|3.865451|3.650368|2.957442|2.607851|2.671279|3.152537|23.398498|32.862837|0.062662|0.078247|0.115993|0.077860|0.062620|0.214950|0.500000| |3.397511|3.933002|5.242263|5.773872|4.393801|3.538992|13.086409|9.007648|5.674678|4.981750|5.643544|8.890422|17.709044|7.008530|0.195084|6.329471|4.489090|3.882990|4.494882|0.110359|3.950433|0.112350|5.676951|3.002824|2.614724|2.206801|2.079412|2.249590|2.684681|22.928226|21.216598|0.080204|0.097714|0.157615|0.115687|0.084536|0.124871|0.107986|0.500000| |2.761891|3.224503|3.785693|3.569455|2.969669|2.678590|6.712923|4.362838|3.610328|3.654318|4.501866|6.323741|6.086869|8.352336|0.202194|17.717865|8.950083|5.625699|5.581827|0.139474|4.056148|0.106001|5.364014|3.204160|2.834477|2.392955|2.239135|2.399896|2.843878|23.488238|23.066235|0.068836|0.087583|0.119240|0.076798|0.065894|0.084511|0.085717|0.196688|0.500000| |2.260584|2.635961|2.921593|2.647075|2.266534|2.128364|4.826001|3.127045|2.898352|3.132648|3.829904|4.419663|3.814000|5.612991|0.128061|8.963110|17.712379|8.366354|5.588123|0.139618|4.015567|0.096607|5.235902|3.479201|3.285495|2.782077|2.525337|2.603888|3.002399|22.761626|27.848582|0.058231|0.075544|0.093402|0.058567|0.053229|0.070173|0.078163|0.106686|0.207034|0.500000| |1.867553|2.128161|2.386016|2.252478|1.949355|1.803505|4.278654|2.841032|2.793926|3.243474|4.161237|4.321971|3.391117|5.674320|0.130666|5.984337|8.755934|17.544596|8.687513|0.226471|6.030422|0.131597|6.727475|5.852370|5.450548|4.357288|3.847765|3.980852|4.765853|32.253991|40.975265|0.048154|0.059878|0.075287|0.051594|0.045675|0.067690|0.083910|0.089702|0.126936|0.201354|0.500000| |2.126181|2.487838|2.849379|2.626096|2.209783|2.031031|4.991016|3.445016|3.495236|4.253371|5.675658|5.467828|4.074378|6.302867|0.131688|6.415557|8.901976|17.583606|8.676908|0.175601|6.950732|0.140699|9.505329|5.900904|5.793409|4.256534|3.530962|3.545826|4.304446|28.810525|54.093006|0.054262|0.070396|0.093385|0.057676|0.050715|0.082966|0.109195|0.102023|0.134006|0.194734|0.302881|0.500000| |2.083304|2.381725|2.819897|2.776906|2.332857|2.068937|5.662270|4.109965|4.914366|7.588404|9.522938|5.862843|4.347747|4.931538|0.117070|3.854163|3.823614|4.818098|5.724787|0.127566|9.271748|0.213833|25.990588|7.193464|6.408618|4.517752|3.795077|3.924415|4.995420|33.150717|53.016485|0.052425|0.064701|0.089841|0.062592|0.051881|0.115612|0.228556|0.099206|0.090999|0.089941|0.114673|0.151749|0.500000| |1.434493|1.589797|1.744443|1.683518|1.501900|1.401414|3.201201|2.068894|2.222029|2.642473|2.957069|2.619148|2.206931|2.731522|0.069522|2.520151|2.801654|3.582166|3.446268|0.092275|4.011063|0.097102|5.134567|5.604256|8.967989|17.762612|8.932629|5.675214|5.007587|27.532388|56.783964|0.037496|0.044605|0.053426|0.040448|0.036150|0.057160|0.076978|0.056488|0.061340|0.072476|0.107379|0.107828|0.110429|0.500000| |1.286910|1.403839|1.536476|1.512602|1.369048|1.274019|2.899284|1.843794|1.936901|2.240273|2.508227|2.312448|1.982042|2.475026|0.065891|2.252546|2.428301|2.986238|3.073566|0.088317|3.500611|0.091615|4.159609|4.869323|5.644187|8.937605|17.733962|8.922512|5.665977|31.962944|32.101747|0.033693|0.038978|0.046246|0.037346|0.033156|0.049979|0.063920|0.051722|0.055589|0.062666|0.090767|0.083281|0.087875|0.214651|0.500000| |1.342385|1.457395|1.613500|1.617620|1.464607|1.346201|3.158257|2.013717|2.073657|2.382684|2.736980|2.599204|2.210991|2.868855|0.079514|2.506107|2.608007|3.176795|3.587316|0.110162|4.100416|0.115909|4.463056|5.583860|4.976159|5.671509|8.901723|17.761852|8.966931|56.042207|27.453738|0.034909|0.039958|0.048285|0.040346|0.035055|0.052809|0.066169|0.058208|0.061637|0.065557|0.094967|0.083804|0.091737|0.124291|0.213697|0.500000| 1966.748469 -10153.368137 3661.002877 -201.649659 -4727.266450 2759.123263 -1968.143187 2.000709 40B3B0000000000C 444425F13BE5614D 43C854756A237A53 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