Version2.2 2021-02-21T04:55:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Nov-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(cc1F)F)NC(=O)Nc2cccc(c2)Cn3ccnc3C(C)C C42806791 RHF 6-31G(d) (6D,7F) C[C@H](c1ccc(cc1F)F)NC(=O)Nc2cccc(c2)Cn3ccnc3C(C)C C01[X(C22H24F2N4O1)] 153 C1 483 O=C(N[C@@H](c1ccc(cc1F)F)C)Nc1cccc(c1)Cn1ccnc1C(C)C O=C(N[C@@H](c1ccc(cc1F)F)C)Nc1cccc(c1)Cn1ccnc1C(C)C CC(C)c1nccn1Cc2cccc(NC(=O)N[C@H](C)c3ccc(F)cc3F)c2 InChIKey=ZYTBBISRHSEYMK-OAHLLOKOSA-N InChI=1S/C22H24F2N4O/c1-14(2)21-25-9-10-28(21)13-16-5-4-6-18(11-16)27-22(29)26-15(3)19-8-7-17(23)12-20(19)24/h4-12,14-15H,13H2,1-3H3,(H2,26,27,29)/t15-/m1/s1 InChI=1/C22H24F2N4O/c1-14(2)21-25-9-10-28(21)13-16-5-4-6-18(11-16)27-22(29)26-15(3)19-8-7-17(23)12-20(19)24/h4-12,14-15H,13H2,1-3H3,(H2,26,27,29)/t15-/m1/s1/f/h26-27H C[C@H](c1ccc(cc1F)F)NC(=O)Nc2cccc(c2)Cn3ccnc3C(C)C C01[X(C22H24F2N4O1)] 153 C01 483 O=C(N[C@@H](c1ccc(cc1F)F)C)Nc1cccc(c1)Cn1ccnc1C(C)C O=C(N[C@@H]([C]1[CH][CH][C]([CH][C]1F)F)C)N[C]1[CH][CH][CH][C]([CH]1)CN1C=[CH][N][C]1C(C)C CC(C)[C]1[N]C=CN1C[C]2[CH][CH][CH][C]([CH]2)NC(=O)N[C@H](C)[C]3[CH][CH][C](F)[CH][C]3F InChIKey=ZYTBBISRHSEYMK-OAHLLOKOSA-N InChI=1S/C22H24F2N4O/c1-14(2)21-25-9-10-28(21)13-16-5-4-6-18(11-16)27-22(29)26-15(3)19-8-7-17(23)12-20(19)24/h4-12,14-15H,13H2,1-3H3,(H2,26,27,29)/t15-/m1/s1 InChI=1/C22H24F2N4O/c1-14(2)21-25-9-10-28(21)13-16-5-4-6-18(11-16)27-22(29)26-15(3)19-8-7-17(23)12-20(19)24/h4-12,14-15H,13H2,1-3H3,(H2,26,27,29)/t15-/m1/s1/f/h26-27H 2552.0434871703 -1338.6390302 1-A 22091.5362 105 378 483 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.32644 -26.32636 -20.52674 -15.61245 -15.60663 -15.59128 -15.52472 -11.38772 -11.34688 -11.34663 -11.29185 -11.28823 -11.28748 -11.28041 -11.26758 -11.25866 -11.25299 -11.25182 -11.25066 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52 53 6 6 1 6 6 6 6 6 6 9 9 7 6 8 7 6 6 6 6 6 6 6 7 6 6 7 6 6 6 6 1 1 1 1 1 1 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 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 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 4704.1158 38216.3198 38933.4678 0.99996 -0.00851 0.00182 0.00846 0.99967 0.02428 -0.00202 -0.02427 0.99970 1 0.01841 0.00227 0.00222 0.38365 0.04722 0.04635 11.27 11.83 26.74 38.28 41.47 63.14 72.62 83.15 102.38 143.69 157.60 225.62 241.57 250.59 276.62 305.35 330.13 355.43 370.95 375.60 389.91 411.40 423.04 439.28 454.47 456.24 487.59 531.84 551.03 567.66 632.59 645.60 670.83 702.41 726.64 751.27 766.04 778.01 800.45 822.98 872.95 921.07 925.30 974.14 994.24 1006.77 1028.90 1098.36 1114.71 1155.46 1168.05 1176.30 1199.74 1211.46 1222.65 1232.88 1282.74 1299.24 1344.97 1373.60 1385.77 1388.85 1418.39 1428.65 1452.79 1456.96 1465.66 1478.33 1509.17 1538.21 1550.10 1557.49 1560.21 1614.92 1657.35 1667.49 1709.97 1712.43 1720.07 1735.25 1742.21 1757.03 1763.32 1783.34 1790.94 1800.64 1836.03 1865.84 1876.05 1883.13 1907.45 1912.78 1942.15 1946.39 2023.73 2029.93 2054.97 2071.32 2107.50 2123.03 2140.69 2160.01 2173.16 2179.42 2200.85 2232.67 2249.09 2261.03 2288.68 2301.90 2333.04 2347.12 2353.80 2356.34 2365.79 2368.81 2379.36 2388.30 2403.55 2417.41 2433.06 2433.88 2496.75 2510.52 2583.36 2585.22 2612.65 2634.92 2805.79 4604.60 4618.16 4618.97 4640.48 4663.75 4688.03 4703.79 4707.25 4718.94 4723.13 4753.73 4756.12 4772.46 4785.23 4847.19 4885.74 4887.56 4908.46 4919.92 4944.80 4980.40 4984.34 5547.87 5574.26 0.463233 0.488963 0.489907 0.401141 -1338.175797 -1338.150067 -1338.149123 -1338.237889 2.977226D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE C[C@H](c1ccc(cc1F)F)NC(=O)Nc2cccc(c2)Cn3ccnc3C(C)C C42806791 RHF 6-31G(d) (6D,10F) C1 398.191818 |X|Y|Z| 40.277544 35.641502 138.560132 58.373951 22 6 7 18 4 |36.858105| |12.460114|36.858105| |8.965585|17.660775|0.500000| |7.428788|12.516998|0.249516|36.858105| |6.395184|7.405205|0.158483|13.725135|36.858105| |4.373607|4.948991|0.117670|7.840029|13.726087|36.858105| |3.689977|4.428971|0.111865|6.851233|8.028603|13.855726|36.858105| |3.824826|5.001543|0.132181|7.818759|6.882895|7.904342|13.809351|36.858105| |4.982924|7.574754|0.199137|13.712814|8.073519|6.941576|8.090520|13.848544|36.858105| |4.481958|6.852439|0.212613|8.152396|5.329696|4.680292|5.355011|8.240071|14.365912|97.533100| |2.950660|3.385727|0.087791|4.639439|5.313452|8.171146|14.370973|8.192098|5.346617|9.244399|97.533100| |7.692799|13.052026|0.259873|7.874397|5.570590|4.148608|3.856218|4.380796|6.155042|13.869248|6.891230|53.358707| |5.975329|7.754507|0.206596|5.186967|4.010931|3.207014|3.062996|3.473966|4.554227|11.268820|5.721555|18.986329|36.858105| |5.788601|6.866752|0.214792|4.575758|3.585158|2.906567|2.793763|3.169911|4.098624|10.438978|5.283080|11.503826|15.868410|73.516695| |4.382937|5.212981|0.136233|4.085133|3.381934|2.832304|2.735479|3.050285|3.759937|9.179427|5.249037|11.350707|13.865084|14.871753|53.358707| |3.448834|3.861765|0.105773|3.164583|2.710283|2.344323|2.290121|2.531673|3.002317|7.413144|4.509918|7.117502|7.636018|11.637965|18.428469|36.858105| |3.275848|3.507123|0.099493|2.838353|2.451693|2.125413|2.070382|2.276025|2.682978|6.644460|4.106125|5.930043|6.262440|11.666771|10.515252|13.690518|36.858105| |2.656280|2.796963|0.079452|2.358400|2.083728|1.846124|1.810503|1.973322|2.265570|5.575221|3.651401|4.520884|4.317109|8.008155|6.997133|7.971258|13.777312|36.858105| |2.344725|2.491845|0.069812|2.169461|1.940753|1.746509|1.724751|1.872131|2.111963|5.164481|3.513809|4.040340|3.671116|6.452035|6.183768|6.831350|7.872219|13.747435|36.858105| |2.404742|2.608349|0.071839|2.303655|2.060532|1.860995|1.844630|2.005514|2.255952|5.497385|3.754892|4.358085|3.893217|6.443021|7.051063|7.864651|6.819896|7.967726|13.749571|36.858105| |2.840671|3.163000|0.085822|2.750337|2.418486|2.151581|2.125255|2.330057|2.672804|6.529437|4.260869|5.600512|5.173889|7.976915|10.864569|13.706390|7.938835|6.952070|7.963945|13.730516|36.858105| |2.071422|2.241369|0.061390|2.044880|1.861017|1.713947|1.711367|1.845635|2.028284|4.890820|3.535125|3.656945|3.086002|5.087801|5.312790|5.019086|4.417819|5.006109|7.483962|12.531743|7.622241|36.858105| |1.842206|1.953339|0.053689|1.788842|1.648212|1.526622|1.519000|1.622441|1.767128|4.226682|3.163335|3.100916|2.584642|4.370040|4.248790|3.884650|3.713500|4.436361|6.524773|7.614227|5.096296|13.167822|53.358707| |1.674707|1.774688|0.049305|1.635537|1.507818|1.405992|1.407746|1.506284|1.629925|3.919081|2.949849|2.763865|2.288729|3.946422|3.638203|3.250218|3.223926|3.894875|5.378242|5.503948|3.987830|7.594596|18.821529|36.858105| |1.554105|1.623420|0.044984|1.499104|1.395497|1.304177|1.298954|1.377893|1.484214|3.535053|2.732683|2.496684|2.047420|3.553171|3.199078|2.796758|2.827332|3.392798|4.396856|4.286606|3.292309|5.327091|11.931550|14.144225|36.858105| |1.601069|1.656253|0.045472|1.524844|1.428461|1.330564|1.314524|1.384771|1.494006|3.524396|2.760222|2.557541|2.091553|3.600011|3.293957|2.870624|2.881086|3.416832|4.382085|4.348164|3.384282|5.298796|11.818389|8.555732|13.917476|53.358707| |1.771695|1.844136|0.050319|1.689025|1.575278|1.459135|1.438735|1.519446|1.649515|3.892881|3.003417|2.899140|2.389906|4.050288|3.872481|3.447378|3.359751|3.965211|5.367689|5.750995|4.272254|7.545061|19.080794|8.693316|8.950807|20.036562|36.858105| |1.872504|1.926824|0.051819|1.761863|1.658432|1.529772|1.492310|1.561417|1.697367|3.951135|3.106775|3.048807|2.488817|4.150395|4.071114|3.539572|3.363685|3.769426|4.742471|5.279434|4.326645|6.150407|10.248499|5.219398|5.296374|10.439510|12.628211|36.858105| |1.741492|1.796968|0.047995|1.675812|1.596242|1.490229|1.456764|1.512356|1.622455|3.740670|3.058772|2.822670|2.239683|3.695428|3.615160|2.991708|2.767602|2.968863|3.568934|4.092981|3.621222|4.993251|7.697671|4.317099|4.399084|7.957687|7.622529|12.396805|36.858105| |1.809129|1.822702|0.049075|1.657786|1.572271|1.446848|1.400490|1.455121|1.581917|3.659637|2.918283|2.832879|2.306384|3.915582|3.659307|3.126268|3.114819|3.506574|4.110359|4.139317|3.542074|4.312162|6.978333|4.128956|4.513261|8.848986|7.615142|12.441437|7.529452|36.858105| |17.557137|8.779627|0.211567|6.798987|6.352130|4.470351|3.730770|3.783646|4.753680|9.448255|6.758478|7.590315|4.586904|8.266081|4.821505|2.913890|2.821427|2.353157|2.092344|2.128465|2.459521|1.860049|2.276929|1.536852|1.433915|2.002960|1.612719|1.694040|1.584723|1.646159|0.500000| |17.546700|8.737536|0.173937|6.589698|6.562990|4.490147|3.636302|3.609642|4.478485|8.801977|6.612647|9.440786|5.327388|8.605903|5.771781|3.338241|3.109905|2.552784|2.289852|2.375539|2.809859|2.066337|2.506113|1.661438|1.548848|2.191101|1.787295|1.916059|1.796206|1.855825|0.300390|0.500000| |17.604172|8.901285|0.220271|5.479700|4.710961|3.512316|3.086497|3.248160|4.129210|8.948135|5.730352|9.515230|6.459210|12.240910|6.317059|3.743951|3.698652|2.949222|2.535348|2.548911|2.992904|2.156428|2.621919|1.750217|1.626770|2.284576|1.856974|1.960235|1.796508|1.910059|0.301124|0.301696|0.500000| |7.238142|6.821101|0.143932|8.931257|17.751446|8.993623|5.707257|4.960064|5.700589|9.612318|9.643775|7.139934|3.888389|6.229549|4.492917|2.665636|2.436531|2.073249|1.922720|2.028488|2.368691|1.827203|2.218607|1.486589|1.384727|1.942522|1.572929|1.670640|1.605722|1.599033|0.202243|0.234080|0.143316|0.500000| |3.817475|4.031975|0.097352|5.593727|8.842473|17.751548|8.964446|5.643915|4.990348|8.333835|16.671600|4.750998|2.794591|4.544177|3.430436|2.124853|1.940942|1.705303|1.621645|1.723527|1.970659|1.600705|1.957356|1.326398|1.238102|1.724946|1.384523|1.457469|1.428750|1.386133|0.109872|0.112299|0.087167|0.215205|0.500000| |3.217963|4.095675|0.112904|5.596846|4.960778|5.628937|8.882757|17.763327|8.916638|16.760138|16.578832|5.106678|3.130360|5.152846|3.827831|2.391331|2.159479|1.896291|1.813525|1.943147|2.233298|1.805914|2.164010|1.487101|1.357185|1.844097|1.480892|1.508525|1.465129|1.400670|0.088505|0.084235|0.078506|0.107706|0.124151|0.500000| |6.576603|9.064387|0.181716|7.257998|5.757224|4.345473|3.952204|4.313599|5.684920|11.931262|7.097510|26.042009|9.351222|10.904398|10.645395|4.965087|3.994703|3.131108|2.881754|3.186339|4.130887|2.726251|3.133855|2.030910|1.838812|2.585699|2.167423|2.314945|2.172521|2.137301|0.137187|0.189585|0.161254|0.153339|0.102707|0.102000|0.500000| |4.093696|4.955446|0.124743|4.169500|3.509432|2.979955|2.891204|3.209381|3.890780|9.269840|5.552517|10.869914|9.434902|10.883042|26.075236|9.367860|5.753832|4.308499|4.089334|4.930703|7.685436|3.951100|4.229461|2.637742|2.314277|3.254586|2.829481|3.009726|2.747817|2.653758|0.093017|0.113814|0.114607|0.094127|0.073597|0.082092|0.243607|0.500000| |3.669041|3.842133|0.111486|2.999574|2.568259|2.196162|2.123278|2.335099|2.789880|6.912246|4.181675|6.273354|6.819757|14.807844|9.530613|8.902360|17.827488|8.917702|5.625317|4.932892|5.649372|3.540566|4.200607|2.756083|2.473987|3.428127|2.859698|2.887699|2.431286|2.756283|0.087471|0.094273|0.119823|0.071333|0.055554|0.061091|0.112877|0.143349|0.500000| |2.500870|2.582221|0.074159|2.183907|1.943391|1.727847|1.692478|1.836407|2.096230|5.142435|3.429312|4.026583|3.745091|7.235094|5.661789|5.669545|8.982446|17.714400|8.941220|5.663160|4.992686|4.077065|5.258217|3.569009|3.224839|4.384377|3.571130|3.364175|2.678586|3.274434|0.062466|0.066377|0.077806|0.053944|0.044542|0.049121|0.076966|0.098436|0.216371|0.500000| |2.081665|2.189755|0.061503|1.934505|1.749546|1.590164|1.573861|1.698526|1.892347|4.603719|3.235293|3.462929|3.049718|5.423909|4.923266|4.932433|5.623964|8.911042|17.743026|8.897768|5.650935|6.885852|9.964805|6.582148|5.419396|7.074635|6.053300|4.853232|3.593386|4.299454|0.052292|0.056602|0.062244|0.048223|0.041277|0.045955|0.068886|0.092621|0.124037|0.215657|0.500000| |2.792680|3.157576|0.084057|2.830900|2.508531|2.253849|2.237288|2.447528|2.776523|6.701938|4.495804|5.653758|4.863946|7.189245|10.058142|8.921323|5.645296|4.988712|5.657336|8.927267|17.664559|7.134590|6.414448|3.699522|3.075045|4.318705|3.994223|4.148933|3.701916|3.325792|0.067254|0.077821|0.079648|0.067749|0.057325|0.065240|0.120841|0.237101|0.124164|0.108125|0.124171|0.500000| |2.089754|2.260362|0.060994|2.084896|1.915156|1.770030|1.761744|1.885769|2.060168|4.900386|3.645047|3.714990|3.059729|4.922716|5.324683|4.750798|3.987019|4.232570|5.663005|8.888330|7.215745|17.600480|12.515990|5.814000|4.548148|6.543692|6.878651|6.578891|5.869189|4.380213|0.051975|0.058634|0.059819|0.052319|0.046063|0.051076|0.078665|0.114677|0.090813|0.097283|0.142818|0.218545|0.500000| |1.992613|2.186020|0.060416|2.017900|1.827340|1.696493|1.714286|1.864004|2.035933|4.964256|3.556341|3.537196|2.955453|4.900988|4.970685|4.532472|4.002873|4.439279|6.169917|8.903576|6.485686|17.582625|12.690460|7.352424|4.933511|6.160855|5.723207|4.654994|4.097100|3.501738|0.050032|0.054788|0.057203|0.049363|0.043882|0.051189|0.072738|0.103446|0.091186|0.103023|0.162189|0.177357|0.305107|0.500000| |1.659997|1.776418|0.049731|1.643367|1.506294|1.408777|1.421220|1.531196|1.654507|4.015313|2.981802|2.757369|2.283238|3.957757|3.596893|3.192973|3.164701|3.779752|5.069277|5.187368|3.875271|6.826865|12.096450|17.817731|8.608022|7.907964|5.935797|4.131457|3.576819|3.382285|0.042442|0.045429|0.048057|0.040990|0.036797|0.042258|0.055901|0.072377|0.075589|0.096567|0.166619|0.100345|0.144821|0.215551|0.500000| |1.441356|1.500696|0.041737|1.391830|1.299553|1.219518|1.216726|1.288530|1.381536|3.288439|2.570391|2.281332|1.858171|3.251424|2.853462|2.452927|2.506756|2.975274|3.675053|3.513180|2.807893|4.150723|8.048186|8.743768|17.799322|12.153680|6.061365|4.180911|3.651114|3.808022|0.037185|0.039819|0.041869|0.035817|0.032236|0.035355|0.046519|0.057229|0.062079|0.080544|0.123994|0.073283|0.101212|0.111142|0.193749|0.500000| |2.092287|2.162639|0.057810|1.957460|1.830673|1.673348|1.626677|1.707750|1.874149|4.366103|3.359181|3.491366|2.885835|4.736377|4.878769|4.335655|3.981149|4.360236|5.512013|6.590494|5.500973|7.065336|9.784199|4.816011|4.519103|7.852261|8.996267|17.550966|8.893181|8.937324|0.051983|0.059619|0.061003|0.051250|0.044060|0.045583|0.074042|0.100421|0.092647|0.103825|0.145032|0.145007|0.219626|0.140671|0.110718|0.100965|0.500000| |1.588463|1.632933|0.043840|1.530629|1.463291|1.374073|1.346513|1.394923|1.487580|3.429841|2.843834|2.529301|1.997315|3.334629|3.159821|2.596220|2.453470|2.656985|3.156773|3.480083|3.064011|4.211234|6.846682|4.173377|4.538163|8.403087|6.897221|8.792072|17.568525|6.844501|0.040476|0.045369|0.045498|0.040881|0.036723|0.037682|0.053731|0.066217|0.060676|0.068018|0.090786|0.086117|0.129822|0.100335|0.095805|0.107424|0.173762|0.500000| |1.780677|1.821399|0.048212|1.702748|1.636737|1.527256|1.481757|1.525878|1.634629|3.729902|3.110690|2.856789|2.239379|3.669256|3.595712|2.901007|2.665254|2.785256|3.224912|3.670643|3.419250|4.188731|6.023405|3.505193|3.547824|6.126647|5.529295|8.776787|17.542896|6.881154|0.044954|0.051546|0.050861|0.046033|0.040863|0.040840|0.061707|0.076481|0.065876|0.070054|0.088220|0.098328|0.137355|0.097491|0.083524|0.084593|0.213602|0.300652|0.500000| |1.751320|1.831740|0.048918|1.722128|1.635266|1.533948|1.509972|1.573631|1.682155|3.889651|3.175948|2.895232|2.284993|3.735890|3.719116|3.057940|2.758571|2.922390|3.546770|4.261257|3.812081|5.584190|8.099366|4.485821|4.311789|7.168418|6.928577|8.716887|17.539624|5.467178|0.044237|0.050065|0.049823|0.045358|0.040738|0.042523|0.062154|0.079857|0.066954|0.072358|0.097772|0.112313|0.197958|0.129688|0.105450|0.099179|0.211541|0.301689|0.301261|0.500000| |1.879968|1.884600|0.051064|1.693489|1.596015|1.459114|1.410648|1.471449|1.610948|3.746347|2.927100|2.923672|2.419066|4.167131|3.817842|3.332186|3.456388|4.026353|4.655017|4.367946|3.674011|4.255219|6.819015|4.135968|4.483260|8.318825|6.907614|8.776395|5.477121|17.569035|0.047462|0.053205|0.055766|0.045146|0.038710|0.039291|0.060566|0.075246|0.084882|0.106430|0.137741|0.092437|0.114477|0.096260|0.095042|0.106019|0.214601|0.139703|0.140919|0.122358|0.500000| |1.850893|1.845653|0.049243|1.681520|1.608794|1.478763|1.420814|1.465195|1.590991|3.644495|2.959613|2.862787|2.302366|3.879197|3.632353|3.017705|2.967066|3.211527|3.604180|3.697742|3.345458|3.755871|5.656303|3.401801|3.610120|6.521015|5.532418|8.818061|6.927944|17.542538|0.046724|0.053311|0.054150|0.045771|0.039526|0.038980|0.060558|0.073703|0.074085|0.083291|0.100862|0.088874|0.109593|0.086356|0.080201|0.087164|0.214237|0.170666|0.208101|0.141084|0.300969|0.500000| 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