Version2.0 2020-07-31T22:53:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)NC[C@@H](COc1ccc(cc1)C(F)(F)F)O)Oc2cccc(c2)Cl C60035068 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)NC[C@@H](COc1ccc(cc1)C(F)(F)F)O)Oc2cccc(c2)Cl C01[X(C19H19Cl1F3N1O4)] 135 C1 462 O[C@H](COc1ccc(cc1)C(F)(F)F)CNC(=O)[C@@H](Oc1cccc(c1)Cl)C O[C@H](COc1ccc(cc1)C(F)(F)F)CNC(=O)[C@@H](Oc1cccc(c1)Cl)C C[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@H](O)COc2ccc(cc2)C(F)(F)F InChIKey=ARJLQPHPFVNMDP-WFASDCNBSA-N InChI=1S/C19H19ClF3NO4/c1-12(28-17-4-2-3-14(20)9-17)18(26)24-10-15(25)11-27-16-7-5-13(6-8-16)19(21,22)23/h2-9,12,15,25H,10-11H2,1H3,(H,24,26)/t12-,15-/m0/s1 InChI=1/C19H19ClF3NO4/c1-12(28-17-4-2-3-14(20)9-17)18(26)24-10-15(25)11-27-16-7-5-13(6-8-16)19(21,22)23/h2-9,12,15,25H,10-11H2,1H3,(H,24,26)/t12-,15-/m0/s1/f/h24H C[C@@H](C(=O)NC[C@@H](COc1ccc(cc1)C(F)(F)F)O)Oc2cccc(c2)Cl C01[X(C19H19Cl1F3N1O4)] 135 C01 462 O[C@H](COc1ccc(cc1)C(F)(F)F)CNC(=O)[C@@H](Oc1cccc(c1)Cl)C O[C@H](CO[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)C[NH][C](=O)[C@@H](O[C]1[CH][CH][CH][C]([CH]1)Cl)C C[C@H](O[C]1[CH][CH][CH][C](Cl)[CH]1)C(=O)NC[C@H](O)CO[C]2[CH][CH][C]([CH][CH]2)C(F)(F)F InChIKey=ARJLQPHPFVNMDP-WFASDCNBSA-N InChI=1S/C19H19ClF3NO4/c1-12(28-17-4-2-3-14(20)9-17)18(26)24-10-15(25)11-27-16-7-5-13(6-8-16)19(21,22)23/h2-9,12,15,25H,10-11H2,1H3,(H,24,26)/t12-,15-/m0/s1 InChI=1/C19H19ClF3NO4/c1-12(28-17-4-2-3-14(20)9-17)18(26)24-10-15(25)11-27-16-7-5-13(6-8-16)19(21,22)23/h2-9,12,15,25H,10-11H2,1H3,(H,24,26)/t12-,15-/m0/s1/f/h24H 2553.4987461304 -1842.275752 1-A 26770.6182 108 354 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82963 -26.33685 -26.32937 -26.32912 -20.61193 -20.61087 -20.58389 -20.52804 -15.59013 -11.49969 -11.35370 -11.32392 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9.9887 6.6281 5.6970 5.0012 6.3311 5.7252 4.3296 5.2917 6.3574 5.6571 6.8792 3.6352 6.2172 5.4758 5.4491 3.4618 5.3455 2.0285 1.6823 5.0080 5.9755 3.5356 1.3563 5.2108 4.7327 8.2101 6.1501 7.5708 5.1039 7.7573 4.2694 3.6922 2.8073 3.0287 3.5505 4.6432 4.5181 4.0992 10.9134 3.2949 3.6514 3.2284 1.8025 6.3393 6.3827 3.4529 2.3134 6.3835 4.0949 8.9124 3.8969 1.3788 4.6877 2.8529 1.3059 2.9274 1.6783 1.4616 1.4079 2.8870 2.0077 2.6095 5.5101 1.3906 1.3410 1.3175 3.2183 3.4962 1.7186 3.3049 3.0410 2.0041 1.8421 1.7609 2.7379 2.4305 2.8359 3.4991 2.3101 3.3137 5.2841 1.1796 1.3392 1.2403 12.3485 1.1742 4.2066 1.8427 2.7133 4.4420 1.3787 1.4190 1.4097 1.3246 1.3936 3.9457 1.3330 1.4331 1.2641 1.3178 2.8524 2.4751 1.8070 1.0583 1.0787 2.2204 1.1017 1.1148 2.6856 2.3723 5.7617 6.2688 5.7393 5.4701 9.9546 1.0730 1.0639 1.0380 1.1016 1.0857 1.0878 1.1025 1.0924 1.1029 1.0901 1.0906 1.0898 1.0961 1.0946 1.0938 1.0951 1.0944 1.0781 1.0667 0.0004 0.0006 0.0006 0.0008 0.0026 0.0046 0.0061 0.0089 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6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 15.99491 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 5828.9810 46502.5791 51283.0552 0.99999 -0.00440 -0.00164 0.00438 0.99992 -0.01156 0.00169 0.01155 0.99993 1 0.01486 0.00186 0.00169 0.30962 0.03881 0.03519 8.51 14.64 17.86 22.79 42.62 50.30 61.29 84.77 101.31 110.15 156.18 173.68 208.33 217.51 253.94 290.17 303.86 326.47 341.87 354.53 375.64 376.50 405.91 427.00 469.53 509.78 546.06 597.72 621.56 635.49 658.79 663.14 675.92 717.70 719.91 767.98 813.92 815.14 885.29 908.24 921.43 934.07 948.70 949.55 998.61 1011.05 1041.86 1091.99 1102.82 1174.93 1191.44 1203.60 1259.41 1307.42 1328.00 1334.18 1367.45 1369.33 1421.51 1433.52 1448.90 1475.95 1538.85 1559.28 1559.56 1586.01 1588.53 1592.63 1627.89 1678.55 1683.35 1701.69 1716.37 1745.74 1746.58 1752.97 1753.64 1762.27 1794.01 1807.33 1840.13 1859.03 1876.98 1896.47 1931.70 1932.59 1975.01 1986.80 1996.44 2034.95 2063.14 2067.27 2083.31 2104.18 2120.23 2131.92 2137.69 2183.08 2239.01 2247.77 2261.19 2277.79 2305.95 2308.20 2355.01 2365.63 2376.80 2384.91 2402.11 2453.24 2482.31 2561.35 2565.84 2590.19 2630.87 2788.35 4565.66 4588.57 4644.16 4664.57 4694.12 4726.38 4741.16 4755.40 4785.19 4856.85 4865.51 4890.67 4898.66 4905.37 4910.01 4914.21 4915.38 5608.00 5878.72 0.387727 0.413176 0.414120 0.323532 -1841.888025 -1841.862576 -1841.861632 -1841.952220 3.038336D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE C[C@@H](C(=O)NC[C@@H](COc1ccc(cc1)C(F)(F)F)O)Oc2cccc(c2)Cl C60035068 RHF 6-31G(d) (6D,10F) C1 417.095471 |X|Y|Z| 20.461217 153.101006 53.963185 55.292856 20 6 7 8 17 1 2 |36.858105| |12.496305|36.858105| |8.818988|17.594880|0.500000| |7.613644|12.471778|0.253004|36.858105| |6.553181|8.081626|0.201339|15.826092|73.516695| |5.399802|7.788037|0.171722|14.226827|15.068729|53.358707| |4.006092|5.001002|0.121319|7.820629|12.124485|17.977341|36.858105| |3.203767|3.956020|0.100050|5.209010|8.086458|10.695900|12.486347|36.858105| |3.112793|3.959405|0.104131|5.040260|7.815145|9.683723|8.899932|17.611816|0.500000| |2.632717|3.073105|0.079466|3.887913|6.539079|6.874714|7.593215|12.532247|0.248791|36.858105| |2.293172|2.661848|0.070030|3.181809|5.305969|5.418464|5.126136|8.065543|0.207095|13.619327|73.516695| |1.992479|2.254510|0.059827|2.638377|4.508240|4.284091|3.906630|5.226530|0.137348|7.999512|25.178482|36.858105| |1.797958|2.025049|0.054213|2.299096|3.904263|3.664519|3.157435|4.090093|0.112980|5.257699|14.608248|13.636805|36.858105| |1.602146|1.775548|0.047748|1.992431|3.427714|3.097765|2.625531|3.203637|0.088094|3.988964|9.446576|7.943992|13.885234|36.858105| |1.553234|1.701603|0.045705|1.921704|3.356500|2.951861|2.529574|2.975609|0.080226|3.786865|8.220611|6.858110|7.931190|13.654538|36.858105| |1.672265|1.829838|0.048891|2.105038|3.713242|3.245319|2.865296|3.334887|0.087658|4.502486|9.250395|7.945329|6.888048|7.961226|13.835640|36.858105| |1.903121|2.111822|0.056029|2.484719|4.356664|3.929460|3.619437|4.396352|0.112515|6.703109|14.011057|13.766708|7.915392|6.871356|7.916740|13.693700|36.858105| |1.386310|1.501642|0.040508|1.672697|2.937662|2.524219|2.116524|2.412062|0.065447|2.926397|6.029316|4.454973|5.063881|7.639208|12.711437|7.584993|5.025100|36.858105| |1.322432|1.435929|0.039048|1.588398|2.793562|2.377810|1.969372|2.235424|0.061868|2.647552|5.451702|3.873579|4.516079|6.515907|8.136785|5.552662|4.139145|14.362440|97.533100| |1.350791|1.450529|0.039113|1.619603|2.873702|2.420126|2.033978|2.260984|0.060820|2.739419|5.392148|3.849379|4.012406|5.254714|8.120543|6.992302|4.628786|14.395618|20.100242|97.533100| |1.327842|1.430942|0.038475|1.578053|2.752563|2.381318|1.970664|2.240870|0.060514|2.654782|5.452773|3.875074|4.505457|6.479929|8.135670|5.576079|4.149832|14.359930|20.195801|20.104553|97.533100| |3.158401|3.838408|0.094837|4.630976|6.889422|9.342278|7.902256|13.569158|0.266710|7.847820|12.035317|4.678160|3.930021|3.091441|2.811509|3.049574|3.858991|2.308207|4.793275|4.822419|4.952578|73.516695| |7.856546|13.506610|0.257905|7.957165|9.656082|9.970615|4.724010|4.077224|0.113942|3.092291|4.890210|2.306788|2.099681|1.826889|1.726738|1.835688|2.117726|1.520358|3.268105|3.274184|3.286081|7.621345|73.516695| |5.947503|7.874745|0.203193|5.230852|7.225368|6.717659|3.614033|3.330249|0.095562|2.632190|4.315532|2.072496|1.929308|1.694246|1.592619|1.669893|1.896995|1.415858|3.066549|3.040199|3.076756|6.309456|25.047473|36.858105| |5.550671|6.564668|0.200349|4.410296|6.568537|5.348819|3.038470|2.790989|0.080875|2.286405|3.775464|1.847143|1.731487|1.539860|1.456068|1.522428|1.709627|1.306858|2.849592|2.818468|2.836134|5.110106|13.941312|13.749667|36.858105| |4.019381|4.443207|0.133088|3.353333|5.186611|4.241733|2.534147|2.404127|0.069941|2.018332|3.403686|1.687524|1.606145|1.439913|1.357280|1.405121|1.560430|1.227633|2.690122|2.642294|2.677563|4.447797|9.236203|7.960374|13.714615|36.858105| |3.382457|3.742286|0.106837|2.986266|4.598514|3.957490|2.408694|2.352678|0.068350|1.983678|3.399525|1.688464|1.624711|1.455954|1.362311|1.399211|1.548857|1.233390|2.702703|2.640925|2.706698|4.469839|8.186811|6.831997|7.882037|13.808985|36.858105| |3.484948|3.966645|0.107870|3.221319|4.826535|4.444836|2.675669|2.656705|0.076748|2.201727|3.784116|1.857931|1.786567|1.585694|1.473570|1.512883|1.686451|1.324822|2.887710|2.823165|2.915439|5.221366|9.454792|7.973177|6.902662|8.032592|13.738460|36.858105| |4.323654|5.230291|0.134704|4.106312|5.857739|5.763285|3.288433|3.211167|0.091995|2.564916|4.320578|2.079613|1.966572|1.724160|1.603809|1.663222|1.880501|1.427076|3.089855|3.042775|3.126546|6.410452|14.641377|13.683536|7.917809|6.901990|7.892921|13.844500|36.858105| |2.718853|3.008500|0.081020|2.615986|4.011163|3.726227|2.352172|2.415900|0.069331|2.054433|3.619510|1.799953|1.763292|1.574106|1.451751|1.472293|1.625171|1.312268|2.862793|2.780775|2.916530|4.857173|6.774023|4.774795|4.231411|4.788445|7.041363|10.934063|7.074256|448.794386| |17.567741|8.856999|0.173374|6.899815|10.460992|7.392137|4.117876|3.274683|0.085787|2.703767|4.159184|2.034369|1.828294|1.629365|1.583678|1.710623|1.949965|1.411962|3.010203|3.099693|3.055287|5.879242|12.666516|5.310841|4.647672|3.558457|3.143244|3.343052|4.177885|21.599383|0.500000| |17.620656|8.870546|0.212841|7.032524|12.849311|6.598597|3.830291|3.020360|0.081589|2.546321|3.918803|1.935035|1.739072|1.559914|1.525215|1.650843|1.872211|1.365909|2.935567|3.013200|2.930791|5.132642|10.113155|4.587970|4.526925|3.459204|2.921196|2.950536|3.515881|19.026796|0.300376|0.500000| |17.588486|8.814200|0.210306|5.519211|8.667408|5.868828|3.325957|2.792860|0.076441|2.330682|3.690341|1.821214|1.665954|1.493722|1.444028|1.540668|1.735327|1.297869|2.797441|2.841730|2.809529|4.984286|12.495133|6.299376|6.506841|4.661874|3.776670|3.755519|4.512583|22.959380|0.301463|0.300043|0.500000| |5.162156|7.422636|0.161826|9.430783|10.862714|26.071822|9.050481|7.424614|0.190956|4.722235|6.991521|3.093654|2.702779|2.273075|2.135588|2.311980|2.777184|1.829054|3.878492|3.913576|3.920049|14.062493|15.696054|5.758086|4.255153|3.376621|3.227493|3.772767|5.141868|25.247976|0.147302|0.122327|0.119607|0.500000| |3.809177|4.685442|0.119769|7.400978|13.592372|12.588934|17.625355|8.810273|0.214156|6.864389|8.424912|3.762848|3.036177|2.563606|2.506088|2.866160|3.596503|2.107577|4.447025|4.597902|4.359783|10.130946|7.399803|3.287408|2.876267|2.410978|2.260315|2.451801|2.941579|17.259975|0.105201|0.105671|0.088124|0.181219|0.500000| |3.868889|4.457554|0.106124|6.505597|10.726526|12.403055|17.481895|8.834733|0.173930|6.989422|8.400090|3.771640|3.030628|2.564500|2.516777|2.890731|3.633260|2.116550|4.374937|4.625810|4.460399|12.359437|7.499225|3.273757|2.775194|2.340505|2.237198|2.482632|3.018767|17.777581|0.115622|0.103664|0.089127|0.199389|0.302712|0.500000| |2.573361|2.987667|0.078698|3.830814|6.753265|6.403928|7.050753|8.874956|0.212490|17.546251|16.521683|7.049918|4.760735|3.795154|3.739971|4.578958|6.748906|2.921139|6.017013|6.267146|5.826773|10.104068|5.167679|2.485881|2.204232|1.944667|1.888599|2.061262|2.378019|15.303358|0.072400|0.070541|0.063143|0.116976|0.209647|0.177143|0.500000| |2.579279|2.918981|0.074316|3.656021|6.205868|6.333229|6.829810|8.842909|0.174446|17.502736|16.537730|7.114369|4.802868|3.826309|3.768825|4.612247|6.798357|2.940303|5.844333|6.297216|6.080182|12.543587|5.216803|2.493596|2.166671|1.917423|1.888802|2.098182|2.439390|15.829436|0.075107|0.069411|0.063357|0.121721|0.166317|0.206637|0.300766|0.500000| |1.824093|2.073055|0.055641|2.323340|3.888455|3.723375|3.123588|4.123844|0.117711|4.883374|13.531336|8.942436|17.746470|8.910982|5.629314|4.962352|5.654801|4.114057|8.674627|7.501751|8.648032|7.326481|3.880530|2.024851|1.808992|1.686662|1.720749|1.904981|2.090199|15.231785|0.051353|0.048619|0.047191|0.077689|0.082326|0.081845|0.120004|0.120914|0.500000| |1.499296|1.656260|0.044731|1.831617|3.142469|2.821548|2.337301|2.811706|0.078356|3.334386|7.631449|5.650326|8.984541|17.723799|8.884854|5.657995|4.951650|7.097041|15.350787|10.775034|15.181043|4.921199|3.046074|1.607538|1.468294|1.385000|1.408231|1.530648|1.647469|12.321263|0.042261|0.040476|0.039109|0.057969|0.063308|0.063233|0.088195|0.088840|0.214837|0.500000| |1.607082|1.738530|0.046484|1.996794|3.565128|3.031019|2.661049|2.978124|0.077926|3.903800|7.461824|5.661825|4.962656|5.653183|8.948746|17.753410|8.942702|6.991172|11.621008|17.929877|11.692420|4.833505|3.072193|1.572393|1.442881|1.332154|1.321171|1.420127|1.557158|11.062933|0.045719|0.044374|0.041145|0.059548|0.074793|0.075621|0.113162|0.113768|0.107733|0.124230|0.500000| |2.021642|2.232287|0.058902|2.678398|4.768657|4.223495|4.026014|4.663676|0.115312|7.399070|12.472598|8.870407|5.621478|4.955368|5.657642|8.948941|17.768090|4.106392|7.818630|9.066491|7.841460|6.990623|3.918546|1.948864|1.756463|1.589220|1.564348|1.698406|1.907709|12.989778|0.057738|0.055657|0.050734|0.081149|0.113179|0.115209|0.225127|0.224959|0.124051|0.107573|0.217522|0.500000| |3.027284|3.523949|0.086175|4.214814|6.437134|8.067994|7.045414|9.776318|0.189908|7.478462|11.248220|4.645089|3.861373|3.091138|2.856973|3.132651|3.958199|2.348817|4.805560|4.938120|5.083066|35.701922|6.896555|3.230688|2.646555|2.320807|2.337360|2.717555|3.293655|20.592924|0.090204|0.077269|0.074689|0.182714|0.143565|0.200006|0.149261|0.218915|0.109553|0.076506|0.078078|0.113397|0.500000| |6.356831|7.203732|0.247593|4.665845|7.194724|5.314314|3.036124|2.715211|0.078485|2.246492|3.668339|1.803730|1.679737|1.500273|1.429469|1.503001|1.686486|1.285362|2.804976|2.786746|2.777608|4.831686|12.402602|8.860179|17.776355|8.949221|5.642790|4.972397|5.623760|27.439088|0.136728|0.148831|0.214678|0.112062|0.081701|0.077134|0.061043|0.059183|0.048347|0.039623|0.039773|0.048467|0.069864|0.500000| |3.619084|3.853118|0.118245|2.992785|4.776889|3.738504|2.284985|2.162418|0.062919|1.847155|3.121496|1.563459|1.492056|1.347892|1.276145|1.319751|1.456049|1.160962|2.552995|2.506640|2.530348|3.942922|7.446311|5.665318|8.949750|17.722131|8.964509|5.687891|4.967430|31.662333|0.088469|0.089771|0.117377|0.080735|0.061324|0.058947|0.049913|0.048826|0.043350|0.036097|0.034901|0.041213|0.057507|0.217524|0.500000| |2.867192|3.098943|0.088772|2.559473|4.024391|3.409461|2.129317|2.099976|0.060980|1.802985|3.120364|1.566902|1.520872|1.373253|1.285097|1.312559|1.441161|1.170919|2.574822|2.507074|2.577405|3.977879|6.501968|4.934099|5.614300|8.886535|17.761141|8.896375|5.632539|53.725281|0.074785|0.070437|0.088331|0.076264|0.055913|0.055325|0.047832|0.047815|0.044772|0.037106|0.034485|0.040272|0.058199|0.124093|0.214530|0.500000| |4.036253|4.865787|0.120352|4.120294|5.820177|6.176168|3.558150|3.568088|0.100477|2.808805|4.748174|2.260546|2.134344|1.854505|1.715166|1.778535|2.024048|1.516216|3.263065|3.219393|3.332791|7.519733|13.517545|8.924804|5.647545|4.970674|5.622646|8.908013|17.763397|53.820039|0.113373|0.092099|0.112011|0.161413|0.085860|0.091325|0.070825|0.074580|0.063331|0.049094|0.046000|0.056858|0.107289|0.123878|0.107831|0.123892|0.500000| 1840.116390 -9452.076522 3419.387955 -203.202529 -4395.774705 2553.498930 -1842.275775 2.001174 BCF2000000000004 445D0562AA021CCB 43E13299484D1A8B 41AD157600000000 B7A16C2614EA0800 432E6263F3DA635B