Version2.4 2021-05-26T04:49:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](c1ccc(cc1)Br)NC(=O)COc2ccc3c(c2)occ(c3=O)c4ccc(cc4)Cl C27102827 RHF 6-31G(d) (6D,7F) C[C@@H](c1ccc(cc1)Br)NC(=O)COc2ccc3c(c2)occ(c3=O)c4ccc(cc4)Cl C01[X(C25H19Br1Cl1N1O4)] 147 C1 537 O=C(N[C@H](c1ccc(cc1)Br)C)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Cl O=C(N[C@H](c1ccc(cc1)Br)C)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Cl C[C@H](NC(=O)COc1ccc2C(=O)C(=COc2c1)c3ccc(Cl)cc3)c4ccc(Br)cc4 InChIKey=SUAQLPIFZXOQDT-HNNXBMFYSA-N InChI=1S/C25H19BrClNO4/c1-15(16-2-6-18(26)7-3-16)28-24(29)14-31-20-10-11-21-23(12-20)32-13-22(25(21)30)17-4-8-19(27)9-5-17/h2-13,15H,14H2,1H3,(H,28,29)/t15-/m0/s1 InChI=1/C25H19BrClNO4/c1-15(16-2-6-18(26)7-3-16)28-24(29)14-31-20-10-11-21-23(12-20)32-13-22(25(21)30)17-4-8-19(27)9-5-17/h2-13,15H,14H2,1H3,(H,28,29)/t15-/m0/s1/f/h28H C[C@@H](c1ccc(cc1)Br)NC(=O)COc2ccc3c(c2)occ(c3=O)c4ccc(cc4)Cl C01[X(C25H19Br1Cl1N1O4)] 147 C01 537 O=C(N[C@H](c1ccc(cc1)Br)C)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Cl O=C(N[C@H]([C]1[CH][CH][C]([CH][CH]1)Br)C)CO[C]1[CH][CH][C]2[C]([CH]1)OC=C(C2=O)[C]1[CH][CH][C]([CH][CH]1)Cl C[C@H](NC(=O)CO[C]1[CH][CH][C]2[C]([CH]1)OC=C([C]3[CH][CH][C](Cl)[CH][CH]3)C2=O)[C]4[CH][CH][C](Br)[CH][CH]4 InChIKey=SUAQLPIFZXOQDT-HNNXBMFYSA-N InChI=1S/C25H19BrClNO4/c1-15(16-2-6-18(26)7-3-16)28-24(29)14-31-20-10-11-21-23(12-20)32-13-22(25(21)30)17-4-8-19(27)9-5-17/h2-13,15H,14H2,1H3,(H,28,29)/t15-/m0/s1 InChI=1/C25H19BrClNO4/c1-15(16-2-6-18(26)7-3-16)28-24(29)14-31-20-10-11-21-23(12-20)32-13-22(25(21)30)17-4-8-19(27)9-5-17/h2-13,15H,14H2,1H3,(H,28,29)/t15-/m0/s1/f/h28H 3219.5514127575 -4341.0593392 1-A 48179.4739 130 407 537 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07389 -104.82301 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15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 4808.9603 91912.7090 95558.2828 0.99995 0.00965 0.00119 -0.00965 0.99995 -0.00242 -0.00121 0.00241 1.00000 1 0.01801 0.00094 0.00091 0.37529 0.01964 0.01889 7.95 16.04 21.35 32.28 46.65 56.12 75.08 80.01 104.09 108.74 152.44 174.78 183.67 199.50 225.15 265.85 284.45 300.27 351.40 359.00 373.57 402.02 406.06 439.09 464.07 484.60 504.11 541.51 555.14 584.69 593.67 633.36 663.19 664.23 675.97 696.07 716.59 764.99 802.21 812.53 839.21 853.15 878.85 920.35 951.81 969.48 1002.26 1003.29 1011.84 1033.41 1104.40 1116.50 1138.12 1157.22 1170.24 1196.84 1241.06 1258.42 1286.36 1333.01 1356.31 1364.75 1367.05 1373.22 1392.53 1397.03 1417.95 1497.60 1532.96 1540.03 1562.71 1583.71 1584.54 1590.93 1597.29 1598.22 1599.84 1627.10 1638.00 1649.35 1701.41 1712.44 1718.90 1722.02 1726.36 1738.65 1771.90 1785.98 1821.94 1832.13 1851.42 1884.82 1886.03 1891.44 1916.45 1931.02 1942.67 1986.79 2014.32 2028.50 2073.45 2080.72 2087.56 2147.91 2151.70 2176.06 2188.25 2245.50 2250.09 2263.24 2289.78 2324.87 2346.55 2372.21 2372.47 2404.85 2408.68 2419.65 2453.93 2525.52 2536.51 2542.03 2596.72 2598.31 2616.56 2645.72 2799.23 2847.46 4615.19 4628.15 4679.78 4707.07 4732.19 4758.57 4844.26 4850.36 4850.94 4886.97 4894.36 4895.11 4896.94 4899.16 4917.87 4919.70 4919.97 4941.75 5590.84 0.415833 0.442558 0.443502 0.350801 -4340.643506 -4340.616782 -4340.615837 -4340.708538 3.109207D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE C[C@@H](c1ccc(cc1)Br)NC(=O)COc2ccc3c(c2)occ(c3=O)c4ccc(cc4)Cl C27102827 RHF 6-31G(d) (6D,10F) C1 511.018597 |X|Y|Z| 48.325888 22.377877 212.942689 61.294356 27 6 7 8 24 1 2 |36.858105| |12.448066|36.858105| |8.958010|17.624510|0.500000| |7.471779|12.534005|0.249205|36.858105| |5.208019|7.552384|0.206151|13.723280|36.858105| |3.949597|5.004127|0.133936|7.879429|13.746871|36.858105| |3.722190|4.429430|0.111501|6.849951|7.981994|13.796240|36.858105| |4.317284|4.989761|0.116539|7.877863|6.888636|7.928189|13.775729|36.858105| |6.143953|7.495594|0.155535|13.687352|7.985100|6.886371|7.979931|13.765785|36.858105| |2.735363|3.073521|0.080054|4.071921|4.600356|6.693475|10.040370|6.693462|4.601677|2539.412838| |7.698586|13.022669|0.258192|7.837431|5.565531|4.140776|3.832383|4.365279|6.134610|95.151722|53.358707| |5.939197|7.736833|0.204842|5.185757|4.247477|3.322504|3.052596|3.339256|4.277600|80.288473|19.204981|36.858105| |5.787740|6.798416|0.208569|4.530884|3.904287|3.061064|2.763975|2.951461|3.682888|74.002212|11.547316|15.934933|73.516695| |4.167485|5.011623|0.131723|4.004490|3.439294|2.868331|2.710654|2.955014|3.586528|74.102180|10.753490|12.489982|14.173044|36.858105| |3.600847|3.970885|0.107815|3.203231|2.819257|2.402119|2.280880|2.464212|2.917904|64.154685|7.344703|8.060050|12.613053|13.695527|73.516695| 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|2.566384|2.694804|0.074343|2.309226|2.107698|1.866838|1.793178|1.908620|2.166583|52.525529|4.448360|4.107003|7.199277|5.291111|14.706799|13.770346|7.879646|6.866589|7.858921|13.788010|36.858105| |1.975347|2.032014|0.056363|1.801005|1.677622|1.521539|1.472184|1.550881|1.716065|44.288820|3.179625|2.739685|4.898073|3.220628|7.311847|5.300470|4.633886|5.246451|7.995026|14.107894|8.177857|73.516695| |1.741858|1.791888|0.049649|1.616192|1.518210|1.393124|1.354023|1.420072|1.552304|41.239432|2.767239|2.324340|4.126579|2.694944|5.789760|4.051198|3.861640|4.628123|6.991696|8.200091|5.347362|25.322799|36.858105| |1.652866|1.716051|0.047344|1.569191|1.480257|1.369340|1.336707|1.399287|1.517282|40.997901|2.656356|2.198706|3.837248|2.579054|5.361123|3.779811|3.894477|5.035096|7.686517|6.823699|4.567983|14.225965|14.286060|36.858105| |1.762006|1.855599|0.050878|1.703552|1.602577|1.482478|1.450231|1.521875|1.651394|44.329267|2.923593|2.419959|4.129856|2.940537|6.049612|4.472062|5.055429|7.617717|12.929471|7.657532|5.054164|11.938976|7.873986|12.872412|36.858105| |1.660513|1.757531|0.048028|1.637878|1.548978|1.446823|1.422566|1.488931|1.599701|43.878031|2.756343|2.237698|3.780373|2.702886|5.335418|3.799000|4.510106|6.683150|8.113069|5.311309|3.995668|8.388235|5.400463|8.056719|15.860876|73.516695| |1.464188|1.514283|0.041821|1.400863|1.331047|1.242611|1.216578|1.267733|1.361237|37.729388|2.308655|1.877970|3.286629|2.152936|4.341083|2.923782|3.035008|3.755924|4.921942|4.453683|3.369757|9.100956|7.777714|12.802295|7.371293|11.586065|36.858105| |1.377728|1.422169|0.039565|1.316675|1.259680|1.177366|1.147814|1.189042|1.273396|35.714003|2.143697|1.741949|3.086143|1.960606|3.932300|2.581947|2.621880|3.108601|3.900143|3.747300|2.974481|7.864180|6.317691|7.619964|5.112567|8.241990|13.705876|36.858105| |1.253191|1.289842|0.035863|1.203642|1.156140|1.087558|1.063173|1.098592|1.168890|33.337910|1.926486|1.547331|2.740215|1.720324|3.391651|2.180058|2.224191|2.583893|3.083665|2.954130|2.448648|5.984542|4.382189|5.039092|3.875919|6.664320|7.874631|13.747929|36.858105| |1.206940|1.240840|0.034313|1.165319|1.117852|1.056669|1.038778|1.075515|1.139647|32.727371|1.852872|1.474735|2.590670|1.641500|3.201312|2.051253|2.124296|2.476190|2.888807|2.701227|2.261387|5.302083|3.766862|4.465103|3.660330|6.612575|6.855471|7.990451|13.806991|36.858105| |1.261586|1.298431|0.035695|1.220664|1.165243|1.101736|1.087642|1.131270|1.199614|34.222871|1.952827|1.551506|2.700398|1.745899|3.402375|2.204834|2.321589|2.761814|3.228283|2.922728|2.413745|5.613826|3.999041|5.039125|4.259531|7.996095|7.891280|6.893791|7.925815|13.763579|36.858105| |1.388372|1.433078|0.039325|1.338411|1.270930|1.194876|1.178187|1.230119|1.312703|36.790007|2.178962|1.747002|3.028489|1.997266|3.946344|2.620947|2.781879|3.427037|4.196815|3.679688|2.910357|7.070741|5.302438|7.592697|6.081515|11.222728|13.672256|7.970135|6.872842|7.973315|13.787234|36.858105| |1.087038|1.114463|0.030835|1.053814|1.015329|0.965376|0.950853|0.981404|1.033537|30.185852|1.648313|1.299509|2.286409|1.428025|2.748370|1.727385|1.783797|2.029893|2.288989|2.165977|1.874044|4.181367|2.816469|3.169587|2.755951|5.036488|4.212074|4.772076|7.039708|10.923694|7.032502|4.770000|448.794386| |17.559265|8.814775|0.213673|6.841770|5.230411|4.045508|3.771423|4.243920|5.681716|95.055400|7.605048|4.578320|8.270039|3.411770|5.375554|2.499969|2.276532|1.958941|1.833808|1.950008|2.263595|3.189917|1.597765|1.518436|1.606838|2.703294|1.357553|1.285767|1.176356|1.133438|1.179730|1.289754|8.244607|0.500000| |17.600140|8.859672|0.217829|5.485478|4.234369|3.310757|3.100753|3.490436|4.627330|80.939493|9.544616|6.401241|12.268756|4.377858|7.049107|3.111914|2.713310|2.284282|2.147540|2.336569|2.805356|3.790953|1.858790|1.742732|1.843928|3.056523|1.534515|1.445970|1.309317|1.254855|1.308953|1.444996|9.038847|0.300584|0.500000| |17.564829|8.751927|0.173941|6.692406|4.602306|3.711484|3.707235|4.554938|6.594911|93.796879|9.405667|5.268212|8.594339|4.005379|6.171056|2.835917|2.587955|2.194336|2.029307|2.149097|2.515015|3.466185|1.726782|1.645927|1.759982|2.960172|1.460292|1.366389|1.245186|1.205809|1.266663|1.394296|8.723922|0.300892|0.301105|0.500000| |4.879664|7.018617|0.229285|8.915723|17.714895|8.960773|5.675857|4.959998|5.661462|130.380400|7.170716|4.312702|7.371561|3.439089|5.080206|2.438113|2.336866|2.010337|1.830622|1.883894|2.142925|3.031970|1.539833|1.495329|1.612125|2.758692|1.343540|1.277987|1.171248|1.126950|1.169522|1.275268|8.211848|0.137505|0.116081|0.114843|0.500000| |3.332345|4.086144|0.114649|5.621334|8.900771|17.752654|8.928453|5.645343|4.961700|219.687960|4.752330|2.936921|4.913152|2.582284|3.913027|1.965376|1.949373|1.725677|1.570341|1.583084|1.748550|2.567925|1.329606|1.309446|1.413095|2.458327|1.194323|1.136966|1.053450|1.022778|1.062723|1.148171|7.526229|0.095768|0.080231|0.086473|0.215914|0.500000| |3.738484|4.071184|0.096304|5.618904|4.962803|5.646611|8.923676|17.751710|8.906350|219.847754|5.082254|2.956535|4.663646|2.695752|4.065295|2.052079|2.059426|1.819287|1.641187|1.642302|1.810126|2.647885|1.371622|1.356564|1.474774|2.576864|1.234419|1.155590|1.071235|1.053451|1.110792|1.205005|7.737558|0.101941|0.086264|0.113428|0.107689|0.124255|0.500000| |6.521556|6.918497|0.140007|8.878452|5.656414|4.958658|5.679123|8.986615|17.710359|130.544487|8.435935|4.357457|6.581119|3.706603|5.410528|2.602523|2.526500|2.157448|1.941479|1.981963|2.254207|3.160428|1.603527|1.564028|1.702319|2.923922|1.399267|1.302759|1.194279|1.166895|1.232881|1.352552|8.478778|0.158191|0.136921|0.224814|0.124063|0.107668|0.216647|0.500000| |6.160881|8.978566|0.184339|7.513935|5.339153|4.205887|4.074566|4.815778|6.762274|100.915863|26.082972|9.363886|10.857679|7.571517|8.959313|3.960243|3.792590|2.993917|2.591925|2.655728|3.160828|4.062668|2.007993|1.952191|2.175203|3.686194|1.700480|1.568118|1.412269|1.367058|1.449649|1.618698|9.766885|0.131864|0.151540|0.172111|0.133144|0.097379|0.115687|0.195772|0.500000| |3.654790|4.557346|0.124592|3.856023|3.474642|2.929164|2.727186|2.893399|3.411866|75.197567|9.054766|8.973215|11.736397|17.538448|16.517933|7.143375|6.849045|4.655837|3.781859|3.854395|4.833840|5.497043|2.634341|2.564077|2.962143|4.908576|2.152410|1.968424|1.728945|1.647187|1.747261|1.994098|11.513313|0.085990|0.103922|0.096350|0.098092|0.074273|0.072920|0.094662|0.183242|0.500000| |4.065514|4.765823|0.118413|4.006030|3.357154|2.863392|2.790897|3.124582|3.793013|76.488402|10.204852|8.805567|10.524587|17.549383|16.557938|6.996812|6.682807|4.560855|3.713981|3.789886|4.754698|5.423061|2.599331|2.527356|2.917628|4.845098|2.123193|1.912949|1.687975|1.628618|1.749075|2.001529|11.397287|0.092191|0.114804|0.114350|0.090091|0.070845|0.080456|0.112387|0.234724|0.300542|0.500000| 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|2.656628|2.729772|0.076047|2.300270|2.095914|1.844155|1.763177|1.875702|2.141046|51.495518|4.409107|4.116926|7.613422|4.879434|13.466607|8.921895|5.619142|4.952560|5.611643|8.901173|17.767262|13.223189|4.888898|3.996932|4.116853|5.939917|3.069891|2.793868|2.326459|2.134356|2.243143|2.651798|14.362295|0.065256|0.082475|0.071656|0.059555|0.047997|0.049282|0.061935|0.084925|0.120858|0.119430|0.123541|0.107561|0.500000| |1.647880|1.679504|0.046688|1.516527|1.428758|1.313746|1.276486|1.335968|1.456662|39.026566|2.557580|2.133483|3.833206|2.411438|5.117641|3.423507|3.212364|3.680598|5.029036|5.902420|4.413523|17.040953|17.778601|8.988322|5.563087|7.591568|7.052342|6.654365|4.676353|3.880838|3.936736|4.917132|23.451307|0.042277|0.048968|0.045321|0.040322|0.034918|0.035885|0.041770|0.051291|0.065245|0.064504|0.075707|0.090891|0.119482|0.500000| 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