Version2.2 2021-02-10T13:25:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)CCC[C@]2(CNC(=O)Nc3cc(ccc3F)N4CCOC4=O)O C66952598 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)CCC[C@]2(CNC(=O)Nc3cc(ccc3F)N4CCOC4=O)O C01[X(C21H22F1N3O4)] 147 C1 479 O=C(Nc1cc(ccc1F)N1CCOC1=O)NC[C@]1(O)CCCc2c1cccc2 O=C(Nc1cc(ccc1F)N1CCOC1=O)NC[C@]1(O)CCCc2c1cccc2 O[C@]1(CCCc2ccccc12)CNC(=O)Nc3cc(ccc3F)N4CCOC4=O InChIKey=WQRJPPBFVSFGOR-OAQYLSRUSA-N InChI=1S/C21H22FN3O4/c22-17-8-7-15(25-10-11-29-20(25)27)12-18(17)24-19(26)23-13-21(28)9-3-5-14-4-1-2-6-16(14)21/h1-2,4,6-8,12,28H,3,5,9-11,13H2,(H2,23,24,26)/t21-/m1/s1 InChI=1/C21H22FN3O4/c22-17-8-7-15(25-10-11-29-20(25)27)12-18(17)24-19(26)23-13-21(28)9-3-5-14-4-1-2-6-16(14)21/h1-2,4,6-8,12,28H,3,5,9-11,13H2,(H2,23,24,26)/t21-/m1/s1/f/h23-24H c1ccc2c(c1)CCC[C@]2(CNC(=O)Nc3cc(ccc3F)N4CCOC4=O)O C01[X(C21H22F1N3O4)] 147 C01 479 O=C(Nc1cc(ccc1F)N1CCOC1=O)NC[C@]1(O)CCCc2c1cccc2 O=C(N[C]1[CH][C]([CH][CH][C]1F)N1CCOC1=O)NC[C@]1(O)CCC[C]2[C]1[CH][CH][CH][CH]2 O[C@]1(CCC[C]2[CH][CH][CH][CH][C]12)CNC(=O)N[C]3[CH][C]([CH][CH][C]3F)N4CCOC4=O InChIKey=WQRJPPBFVSFGOR-OAQYLSRUSA-N InChI=1S/C21H22FN3O4/c22-17-8-7-15(25-10-11-29-20(25)27)12-18(17)24-19(26)23-13-21(28)9-3-5-14-4-1-2-6-16(14)21/h1-2,4,6-8,12,28H,3,5,9-11,13H2,(H2,23,24,26)/t21-/m1/s1 InChI=1/C21H22FN3O4/c22-17-8-7-15(25-10-11-29-20(25)27)12-18(17)24-19(26)23-13-21(28)9-3-5-14-4-1-2-6-16(14)21/h1-2,4,6-8,12,28H,3,5,9-11,13H2,(H2,23,24,26)/t21-/m1/s1/f/h23-24H 2685.0538014129 -1370.3377623 1-A 17149.5601 105 374 479 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.31899 -20.60846 -20.56319 -20.52951 -20.51559 -15.60705 -15.59820 -15.57758 -11.39941 -11.37803 -11.32088 -11.30720 -11.29279 -11.29133 -11.29026 -11.28804 -11.25415 -11.24697 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12.00000 12.00000 15.99491 12.00000 15.99491 15.99491 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 6004.0858 26312.8970 30430.3183 0.99999 0.00037 0.00375 -0.00037 1.00000 -0.00167 -0.00375 0.00167 0.99999 1 0.01443 0.00329 0.00285 0.30059 0.06859 0.05931 18.58 23.30 32.46 40.61 75.77 91.52 95.25 128.87 131.31 153.27 201.53 241.14 253.38 292.55 296.71 318.79 357.53 380.90 396.59 434.93 443.98 463.55 470.15 505.85 529.29 572.81 610.41 617.19 634.09 658.17 690.74 718.21 729.70 776.25 794.04 812.67 842.42 878.23 881.67 922.20 968.70 991.69 1010.76 1018.03 1092.42 1095.40 1115.93 1166.42 1176.41 1186.56 1219.35 1228.88 1236.45 1246.23 1287.36 1319.38 1343.57 1376.79 1407.33 1409.86 1420.59 1430.15 1456.51 1474.68 1512.75 1529.32 1556.16 1561.04 1599.29 1605.35 1612.09 1619.16 1638.33 1658.70 1722.55 1730.50 1744.10 1756.78 1762.28 1782.10 1799.06 1801.40 1815.52 1857.96 1865.27 1887.76 1903.03 1904.62 1921.46 1939.84 1950.89 1966.45 1973.15 1995.88 2021.24 2033.60 2045.25 2052.76 2067.44 2097.93 2130.37 2174.50 2185.59 2220.35 2234.40 2239.70 2284.85 2313.60 2327.72 2343.73 2352.81 2358.50 2375.22 2388.16 2395.98 2408.91 2429.29 2465.13 2495.37 2555.02 2605.65 2606.08 2624.93 2801.00 2930.55 4579.48 4592.07 4620.71 4646.96 4663.97 4676.23 4689.51 4707.18 4715.83 4732.96 4792.50 4819.07 4822.98 4838.89 4862.19 4878.76 4883.00 4902.14 5018.45 5566.93 5590.48 5904.48 0.443732 0.467544 0.468488 0.386186 -1369.894030 -1369.870219 -1369.869275 -1369.951577 2.760423D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE c1ccc2c(c1)CCC[C@]2(CNC(=O)Nc3cc(ccc3F)N4CCOC4=O)O C66952598 RHF 6-31G(d) (6D,10F) C1 399.159435 |X|Y|Z| 25.903922 52.896948 116.963498 54.318633 25 6 7 8 21 3 1 |36.858105| |13.726331|36.858105| |7.969596|13.814839|36.858105| |6.820656|7.864676|13.634312|36.858105| |7.875525|6.827279|7.928667|13.663896|36.858105| |13.816748|7.969619|6.934521|7.921997|13.660490|36.858105| |5.021404|4.426978|5.005891|7.509553|12.577852|7.579963|36.858105| |3.912462|3.770180|4.523986|6.677383|7.611198|5.074849|12.497103|36.858105| |3.693052|3.822880|4.943707|7.437616|6.587192|4.444588|7.675103|12.498123|36.858105| |4.404926|5.004218|7.556707|12.429170|7.420650|4.969252|6.335477|7.437588|12.365398|36.858105| |3.776281|4.409485|6.280411|7.562373|5.229977|3.999028|4.575467|4.941795|7.563829|12.392179|36.858105| |2.950973|3.342938|4.364335|4.994321|3.896290|3.118044|3.710119|4.269326|6.449725|7.684781|13.163966|53.358707| |2.582604|2.816838|3.474957|3.998202|3.388721|2.769139|3.410025|3.899833|5.621124|5.530742|7.748603|19.086119|36.858105| |2.606741|2.777974|3.345436|3.897299|3.445959|2.833392|3.538434|3.879357|5.386082|5.030579|6.773570|11.476875|15.853808|73.516695| |2.209882|2.395506|2.875975|3.213366|2.795394|2.346969|2.850270|3.302576|4.408536|4.239371|5.220685|11.372727|13.826081|14.903617|53.358707| |1.939992|2.064928|2.404309|2.661077|2.402820|2.062533|2.494912|2.836179|3.554816|3.313380|3.877227|7.157952|7.697030|11.818178|18.531840|36.858105| |1.893051|1.976692|2.267201|2.540681|2.363805|2.038032|2.514944|2.821637|3.441687|3.080217|3.503757|5.941593|6.253720|11.685625|10.522407|13.750195|36.858105| |1.670403|1.730606|1.946784|2.148029|2.031352|1.787708|2.161486|2.384827|2.781004|2.517887|2.793435|4.521794|4.311056|8.041471|6.975821|7.921089|13.693908|36.858105| |1.534410|1.599620|1.790365|1.941921|1.824946|1.622918|1.914563|2.107705|2.431140|2.258234|2.498641|4.054694|3.687405|6.526283|6.194082|6.828209|7.898778|13.752020|36.858105| |1.558684|1.644903|1.855147|1.993561|1.842185|1.634754|1.905104|2.113106|2.469319|2.344805|2.623379|4.383990|3.926552|6.548507|7.083836|7.881570|6.857971|7.954073|13.742478|36.858105| |1.733051|1.849242|2.122626|2.292416|2.077598|1.818091|2.133224|2.398360|2.895486|2.774280|3.178363|5.624436|5.218092|8.118003|10.886920|13.718935|8.006645|6.962242|8.021359|13.925268|36.858105| |1.728604|1.868645|2.152778|2.284064|2.038282|1.791386|2.055099|2.311590|2.786518|2.765558|3.173252|5.673036|4.814387|7.122107|9.748969|8.147535|5.301065|4.672907|5.290609|8.137756|14.210039|97.533100| |1.606610|1.641435|1.821393|2.014340|1.946381|1.729609|2.097236|2.274627|2.575306|2.304756|2.506378|3.877618|3.565198|6.956709|5.305703|5.158145|7.861171|13.467152|7.860501|5.163502|4.589768|7.805869|53.358707| |1.452906|1.480600|1.621347|1.766518|1.716164|1.550506|1.830487|1.950302|2.165130|1.978153|2.144177|3.249143|2.875772|5.551192|4.217814|3.901850|5.118380|7.551705|6.420614|4.399711|3.741572|6.692556|17.919835|36.858105| |1.444759|1.454539|1.578337|1.727595|1.707339|1.552313|1.841592|1.936396|2.105866|1.904513|2.032312|2.997654|2.606123|5.129072|3.675091|3.215373|4.129530|5.205224|4.341947|3.314211|2.991349|5.563559|11.374695|12.478543|36.858105| |1.536796|1.538243|1.677015|1.863334|1.856623|1.671657|2.042730|2.172491|2.348819|2.068843|2.172532|3.200528|2.796018|5.533907|3.913048|3.387410|4.471962|5.357880|4.200825|3.265840|3.043654|5.647197|11.802820|8.220714|13.477202|73.516695| |1.653871|1.668644|1.845370|2.070243|2.037547|1.804825|2.248404|2.444412|2.711760|2.354778|2.492154|3.765792|3.401418|6.744157|4.856971|4.373885|6.333754|7.738617|5.288443|3.982513|3.766471|6.729707|18.914529|8.214832|8.410611|25.323036|36.858105| |1.773025|1.781821|1.984928|2.266245|2.243368|1.959422|2.530610|2.811857|3.115928|2.610835|2.706163|4.087359|3.692554|7.295779|5.201212|4.505505|6.376631|6.551736|4.628493|3.744376|3.729099|6.767339|11.280158|5.496019|5.613842|15.250224|16.100290|73.516695| |3.838276|4.497784|6.503119|7.902307|5.397214|4.081576|4.746184|5.825714|7.833858|13.391986|8.167072|9.363228|4.825989|7.309645|5.551248|3.168525|2.847599|2.364687|2.176682|2.309790|2.747853|6.386356|2.907998|1.848264|1.760305|3.377525|2.158594|4.226995|73.516695| |17.712000|8.890478|5.655817|4.924399|5.618922|8.935337|4.101562|3.275365|3.071592|3.527642|3.133122|3.456118|2.264552|4.080126|2.680875|1.754002|1.719634|1.535338|1.417772|1.436489|1.582485|3.552082|2.022524|1.355943|1.353805|2.548449|1.529120|2.896185|5.639166|0.500000| |8.888452|17.715432|8.937137|5.614331|4.928221|5.655756|3.542197|3.129094|3.206844|4.094639|3.819442|4.105774|2.561467|4.464672|3.018094|1.926388|1.834945|1.620938|1.512619|1.562268|1.748541|4.008049|2.090339|1.396563|1.368049|2.551877|1.549931|2.917676|6.897405|0.213747|0.500000| |5.669592|8.982541|17.737707|8.905213|5.645401|4.986124|4.079873|3.950923|4.537219|7.082075|6.667966|6.449838|3.623971|6.002990|4.120426|2.493406|2.301602|1.971953|1.831816|1.923741|2.221656|5.157774|2.479878|1.623407|1.563369|2.932779|1.822732|3.463048|12.385332|0.124466|0.216792|0.500000| |8.953960|5.660610|4.982518|5.643200|8.924478|17.697899|7.088986|4.656408|3.900294|4.054725|3.360265|3.717664|2.495269|4.590004|2.923127|1.921007|1.922610|1.705341|1.546858|1.545595|1.700827|3.746505|2.271784|1.504398|1.520883|2.920200|1.756847|3.391826|6.080949|0.215968|0.124277|0.108068|0.500000| |4.788438|4.016849|4.246126|5.668335|8.923061|7.247745|17.553350|8.802346|5.539819|4.780085|3.649677|4.190659|2.868978|5.267908|3.369071|2.210531|2.239075|1.962858|1.753762|1.739431|1.922488|4.177576|2.618448|1.698645|1.722294|3.394071|2.072429|4.128161|7.007044|0.113648|0.091350|0.097629|0.219523|0.500000| |4.461886|3.956326|4.396275|6.180088|8.876051|6.345583|17.500726|8.888694|6.938162|5.563059|4.475511|4.998458|3.520238|6.797953|3.950791|2.579976|2.661938|2.284998|1.995052|1.959248|2.181430|4.655660|3.058236|1.955493|1.988628|3.942413|2.433615|4.878209|7.298750|0.104409|0.090049|0.102213|0.173207|0.303717|0.500000| |3.888530|3.790191|4.513414|6.292927|6.834510|4.880459|8.853610|17.491770|8.788945|6.751022|4.435425|5.319827|3.473514|5.941984|4.142656|2.613461|2.551136|2.186128|1.968717|1.996357|2.261367|4.993451|2.820705|1.795413|1.772376|3.505177|2.204395|4.459037|11.023458|0.090947|0.088100|0.110740|0.123855|0.214014|0.173944|0.500000| |3.274263|3.123186|3.605772|4.871937|5.526354|4.133321|8.825762|17.555014|8.857794|5.454646|4.108323|5.149876|3.655804|6.580100|4.348349|2.830339|2.886663|2.464615|2.159749|2.135215|2.392655|5.110226|3.244727|2.032851|2.038444|4.137342|2.620217|5.473599|8.146885|0.078791|0.074047|0.089929|0.111070|0.210365|0.215700|0.303210|0.500000| |3.114665|3.267998|4.132438|5.544298|4.879737|3.598625|5.541369|8.802639|17.583711|8.915645|6.576153|9.241064|6.068803|9.560035|6.899373|3.993670|3.767574|3.003095|2.636162|2.709433|3.229036|7.009883|3.704052|2.258506|2.164946|4.314076|2.851468|5.895369|13.677609|0.073802|0.078638|0.110967|0.089752|0.123348|0.142224|0.209354|0.213880|0.500000| |3.482402|3.546998|4.425382|6.284229|5.914049|4.184749|7.078582|8.942118|17.557212|8.827577|7.426273|8.769392|6.311729|12.023734|6.355511|3.843172|3.869970|3.067451|2.608705|2.599686|3.035923|6.387567|3.907514|2.382170|2.333092|4.661385|3.053106|6.283217|10.259739|0.081624|0.083557|0.113046|0.104320|0.143077|0.211436|0.173768|0.214799|0.303920|0.500000| |3.783747|4.241330|5.625545|6.833865|5.253627|4.078511|4.698979|4.750113|6.888964|8.807754|17.675533|12.609077|7.527422|14.152643|6.673449|3.836520|3.627241|2.888697|2.533512|2.601140|3.097173|6.745811|3.589798|2.255013|2.159644|4.102644|2.636695|5.066111|10.304185|0.087874|0.101740|0.154527|0.096496|0.103188|0.136378|0.113343|0.112597|0.158764|0.220932|0.500000| |3.901591|4.863012|7.111227|7.037536|4.768293|3.884269|3.947139|4.084384|5.511917|8.849969|17.617762|12.584441|5.938786|9.323391|6.052320|3.411952|3.054006|2.506402|2.293408|2.433404|2.917913|6.734420|3.069642|1.967433|1.861538|3.487940|2.218183|4.210642|13.161955|0.090247|0.120643|0.241458|0.089665|0.090728|0.105800|0.106616|0.095450|0.138028|0.146868|0.302426|0.500000| |2.802917|3.196385|4.152814|4.628480|3.618917|2.932747|3.449806|4.083328|5.892566|7.036064|9.160456|26.050546|9.361425|10.862104|10.695293|4.985475|4.004511|3.129592|2.886136|3.195249|4.131783|9.873730|3.628137|2.251309|2.066661|3.919710|2.584646|4.991532|13.749297|0.067400|0.081076|0.128469|0.071613|0.081161|0.092231|0.108592|0.100896|0.186352|0.150583|0.180656|0.214680|0.500000| |2.157909|2.369107|2.850046|3.110351|2.668154|2.260448|2.671367|3.097521|4.050964|4.082496|4.948258|10.791145|9.370691|10.871932|26.078575|9.409672|5.771955|4.305851|4.102771|4.960024|7.693208|19.287551|4.556033|2.758750|2.409039|4.509410|3.068324|5.784939|7.438788|0.053544|0.061516|0.085106|0.057229|0.065051|0.074110|0.081525|0.082311|0.130392|0.113479|0.122840|0.122891|0.243454|0.500000| |2.043196|2.114385|2.432011|2.782244|2.617630|2.230944|2.834975|3.173946|3.914263|3.381964|3.826399|6.280047|6.770391|14.497064|9.547809|8.959302|17.860129|8.912134|5.640794|4.955260|5.686274|9.612388|9.809902|4.755840|4.173631|8.432165|6.809832|13.266618|5.356868|0.051289|0.053949|0.067591|0.058551|0.069321|0.085054|0.077713|0.090942|0.116748|0.128179|0.113622|0.090173|0.113328|0.143842|0.500000| |1.417642|1.470366|1.628679|1.755676|1.664906|1.495746|1.747185|1.905526|2.154933|2.008124|2.194140|3.473218|3.059558|5.470433|4.930961|4.931655|5.620841|8.878591|17.754541|8.948834|5.695890|9.598540|9.740863|7.082987|4.567190|7.471425|4.938128|7.428990|3.451313|0.036615|0.038778|0.046150|0.039838|0.044877|0.050565|0.049698|0.054438|0.064309|0.063896|0.061930|0.056499|0.068986|0.092976|0.123887|0.500000| |1.454098|1.536582|1.720540|1.827781|1.690769|1.514335|1.736718|1.915222|2.206267|2.122857|2.353636|3.865253|3.316338|5.505538|5.769436|5.639403|4.946689|5.637761|8.852886|17.743338|9.017073|16.701704|5.672306|3.808876|2.938883|5.073681|3.339697|5.590561|3.768883|0.037414|0.040817|0.049750|0.039837|0.044379|0.049301|0.050800|0.053603|0.066911|0.063694|0.064370|0.061639|0.079452|0.117852|0.107605|0.213911|0.500000| |1.443382|1.478080|1.615998|1.744607|1.684256|1.528700|1.773294|1.872154|2.091424|1.945027|2.140643|3.240831|2.864044|5.543359|4.179701|3.848139|4.859048|6.793871|6.206032|4.427319|3.755280|6.774368|12.352700|17.610797|8.704724|10.566059|6.006763|7.910083|3.229768|0.037473|0.038900|0.045156|0.041064|0.045604|0.052596|0.047961|0.053570|0.060160|0.063896|0.062795|0.055059|0.062088|0.076348|0.123949|0.188977|0.107801|0.500000| |1.364653|1.392052|1.521001|1.649642|1.601478|1.451776|1.705575|1.827208|2.012695|1.845175|1.980885|3.009345|2.617459|4.918358|3.909494|3.599364|4.468722|6.529387|6.481190|4.437547|3.616369|6.559370|12.294675|17.540928|8.761534|11.769932|6.544510|8.518763|3.107534|0.035467|0.036594|0.042426|0.039170|0.044234|0.050125|0.047197|0.052974|0.058781|0.060589|0.057119|0.050807|0.058786|0.072491|0.112437|0.228109|0.110506|0.300259|0.500000| |1.478492|1.485482|1.605493|1.752572|1.736622|1.586270|1.863708|1.930996|2.100822|1.914663|2.059203|2.998850|2.601324|5.219902|3.582437|3.071123|3.894101|4.621759|3.849017|3.049906|2.821115|5.311911|9.174560|8.755915|17.601800|16.611048|6.724040|8.733897|3.115526|0.038546|0.038827|0.044063|0.043212|0.048337|0.056370|0.048860|0.056092|0.059176|0.065201|0.061553|0.052539|0.056858|0.065081|0.112311|0.109419|0.075384|0.221302|0.174764|0.500000| |1.341876|1.347382|1.452403|1.580848|1.568740|1.437497|1.689526|1.771234|1.900976|1.727997|1.826229|2.675316|2.280887|4.416022|3.224203|2.774081|3.412522|4.207931|3.755728|2.950547|2.643714|5.022646|8.154320|8.673084|17.658998|16.660689|6.148778|8.129658|2.863434|0.035104|0.035328|0.039955|0.039289|0.044283|0.050374|0.045405|0.051855|0.054278|0.057803|0.053522|0.046825|0.051713|0.059675|0.094757|0.113506|0.074646|0.187193|0.221016|0.299808|0.500000| |3.936720|4.480656|6.133872|7.468109|5.562368|4.245989|4.960791|6.238183|7.145182|9.734338|5.984784|7.065045|3.991180|6.259833|4.758317|2.822361|2.583406|2.184573|2.018551|2.126024|2.483969|5.749730|2.719799|1.740004|1.670405|3.217234|2.039169|4.007297|35.731440|0.090597|0.106770|0.171318|0.099536|0.117826|0.113997|0.206918|0.134157|0.194213|0.143772|0.130695|0.154547|0.158982|0.099251|0.075918|0.050470|0.054577|0.047280|0.045942|0.046086|0.042722|0.500000| 1368.501450 -8582.922422 3339.305708 -180.276543 -4055.391806 2685.053995 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