Version2.1 2020-12-26T15:02:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccnc(c1)[C@@H]2CC[C@H](C(=O)NC2)NC(=O)N3CCC(CC3)n4c5cccnc5[nH]c4=O C28827317 RHF 6-31G(d) (6D,7F) c1ccnc(c1)[C@@H]2CC[C@H](C(=O)NC2)NC(=O)N3CCC(CC3)n4c5cccnc5[nH]c4=O C01[X(C23H27N7O3)] 174 C1 549 O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccn2)N[C@@H]1CC[C@H](CNC1=O)c1ccccn1 O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccn2)N[C@@H]1CC[C@H](CNC1=O)c1ccccn1 O=C1NC[C@@H](CC[C@H]1NC(=O)N2CCC(CC2)N3C(=O)Nc4ncccc34)c5ccccn5 InChIKey=DFQNEGLXPXMOFS-CRAIPNDOSA-N InChI=1S/C23H27N7O3/c31-21-18(7-6-15(14-26-21)17-4-1-2-10-24-17)27-22(32)29-12-8-16(9-13-29)30-19-5-3-11-25-20(19)28-23(30)33/h1-5,10-11,15-16,18H,6-9,12-14H2,(H,26,31)(H,27,32)(H,25,28,33)/t15-,18-/m1/s1 InChI=1/C23H27N7O3/c31-21-18(7-6-15(14-26-21)17-4-1-2-10-24-17)27-22(32)29-12-8-16(9-13-29)30-19-5-3-11-25-20(19)28-23(30)33/h1-5,10-11,15-16,18H,6-9,12-14H2,(H,26,31)(H,27,32)(H,25,28,33)/t15-,18-/m1/s1/f/h26-28H c1ccnc(c1)[C@@H]2CC[C@H](C(=O)NC2)NC(=O)N3CCC(CC3)n4c5cccnc5[nH]c4=O C01[X(C23H27N7O3)] 174 C01 549 O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccn2)N[C@@H]1CC[C@H](CNC1=O)c1ccccn1 O=C(N1CC[C@H](CC1)N1C(=O)N[C]2[C]1[CH][CH][CH][N]2)N[C@@H]1CC[C@H](CNC1=O)[C]1[CH][CH][CH][CH][N]1 O=C1NC[C@@H](CC[C@H]1NC(=O)N2CC[C@H](CC2)N3[C]4[CH][CH][CH][N][C]4NC3=O)[C]5[CH][CH][CH][CH][N]5 InChIKey=DFQNEGLXPXMOFS-CRAIPNDOSA-N InChI=1S/C23H27N7O3/c31-21-18(7-6-15(14-26-21)17-4-1-2-10-24-17)27-22(32)29-12-8-16(9-13-29)30-19-5-3-11-25-20(19)28-23(30)33/h1-5,10-11,15-16,18H,6-9,12-14H2,(H,26,31)(H,27,32)(H,25,28,33)/t15-,18-/m1/s1 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0.5244 0.8475 0.8547 0.5265 0.4585 0.5666 0.4400 0.8541 0.7791 0.8012 0.3141 0.2371 0.2527 0.3748 0.2227 0.3780 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 6 6 6 7 6 6 6 1 6 6 6 1 6 8 7 6 7 6 8 7 6 6 6 6 6 7 6 6 6 6 7 6 7 1 6 8 1 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 12.00000 14.00307 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 1.00783 12.00000 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 1.00783 1.00783 3665.2256 52438.4476 53852.6000 0.99999 0.00386 0.00146 -0.00385 0.99998 -0.00526 -0.00148 0.00525 0.99999 1 0.02363 0.00165 0.00161 0.49240 0.03442 0.03351 10.40 19.80 33.32 43.88 50.74 73.82 102.91 105.61 125.76 151.36 153.48 172.88 197.97 215.16 255.45 291.46 315.38 330.70 345.50 383.54 401.27 451.50 460.99 487.59 502.23 525.70 537.21 555.17 561.96 596.39 662.55 663.87 696.73 700.86 713.60 738.59 753.44 761.86 779.29 799.60 809.49 819.70 845.35 910.92 929.16 943.47 978.56 1002.98 1036.92 1050.74 1060.02 1091.42 1139.60 1199.31 1216.95 1222.49 1239.24 1240.02 1247.28 1252.16 1274.75 1291.92 1299.86 1337.90 1342.55 1358.87 1401.33 1412.47 1448.08 1490.89 1507.79 1519.19 1526.50 1547.24 1552.76 1568.27 1571.84 1576.40 1589.23 1597.22 1632.60 1641.77 1644.41 1661.13 1694.03 1714.56 1730.17 1732.94 1752.40 1758.09 1761.35 1769.19 1782.71 1808.71 1852.02 1857.89 1863.45 1871.31 1902.76 1925.53 1938.29 1949.73 1976.65 1998.05 2013.83 2028.31 2042.36 2051.22 2060.10 2070.54 2099.44 2103.79 2110.98 2114.18 2133.46 2171.19 2186.04 2194.25 2203.60 2211.62 2216.70 2222.78 2235.84 2255.68 2269.98 2279.81 2287.28 2309.16 2331.39 2348.90 2350.04 2355.66 2369.22 2371.04 2374.84 2379.53 2382.19 2390.47 2394.66 2463.05 2564.37 2596.98 2621.61 2639.36 2719.52 2786.35 2846.69 4528.07 4544.60 4601.66 4616.35 4619.39 4636.16 4639.25 4641.58 4658.53 4665.56 4675.71 4739.68 4741.59 4751.33 4779.84 4784.35 4835.86 4843.98 4851.76 4862.48 4879.72 4888.19 4899.92 4917.48 5557.45 5608.12 5625.21 0.536698 0.562924 0.563868 0.475457 -1491.989490 -1491.963264 -1491.962320 -1492.050732 2.965353D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE c1ccnc(c1)[C@@H]2CC[C@H](C(=O)NC2)NC(=O)N3CCC(CC3)n4c5cccnc5[nH]c4=O C28827317 RHF 6-31G(d) (6D,10F) C1 449.217538 |X|Y|Z| 165.155819 39.235424 28.082962 56.668064 30 6 7 23 7 |36.858105| |13.803462|36.858105| |8.056295|13.747930|36.858105| |6.916709|7.999064|14.467791|53.358707| |7.970965|6.972088|8.346252|19.512351|36.858105| |13.742473|7.982716|7.062772|10.938631|13.723475|36.858105| 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|1.366873|1.277103|1.303265|1.931192|1.540884|1.511471|1.725858|0.047576|1.940988|2.253229|2.322618|0.061306|2.091662|3.842742|2.490248|1.708621|3.784069|3.126912|5.076279|5.307249|4.180431|6.096675|7.577293|6.069814|4.178051|18.811745|8.421189|5.270766|4.203238|4.278857|7.369017|8.409155|18.868235|0.253524|36.858105| |1.450926|1.349403|1.375671|2.044744|1.641488|1.612567|1.846160|0.051022|2.104649|2.465247|2.483869|0.064927|2.203310|4.008562|2.616664|1.801869|4.047972|3.347793|5.451196|5.573788|4.243706|5.974734|6.465312|5.924249|4.225418|11.221016|5.562367|4.009004|3.327777|3.383774|5.603513|5.570847|11.287495|0.201445|15.910717|73.516695| |17.713348|8.905232|5.682454|6.770678|5.655055|8.908694|4.047760|0.098897|3.834289|2.935180|2.609203|0.076874|2.458380|3.790896|3.724782|3.428394|3.016112|2.138109|4.145695|2.529653|1.687512|1.534951|1.466361|1.587223|1.753076|1.829573|1.231468|1.182795|1.088927|1.049917|1.472740|1.166954|1.661017|0.032989|1.335253|2.518823|0.500000| |8.862621|17.737834|8.889401|7.758659|5.006061|5.645823|3.577748|0.093359|3.076722|2.481484|2.270309|0.065337|2.268056|3.571356|3.542675|3.192753|2.645373|1.833136|3.439280|2.205409|1.511033|1.378448|1.306552|1.384640|1.516748|1.640085|1.113948|1.076717|0.997656|0.962407|1.344153|1.058244|1.497723|0.029788|1.194322|2.236878|0.212097|0.500000| |5.686160|8.896068|17.699090|12.746002|5.887254|5.049196|4.296574|0.119163|3.315322|2.721387|2.520934|0.070842|2.664742|4.199429|4.379570|3.950501|2.887500|1.934687|3.536665|2.320813|1.617976|1.460951|1.361563|1.421245|1.563293|1.700712|1.154064|1.117520|1.032929|0.993219|1.384794|1.091907|1.542204|0.030582|1.232873|2.304934|0.124209|0.213583|0.500000| |8.929146|5.671303|5.054595|7.763623|8.868511|17.774744|6.758185|0.145194|7.287825|4.650049|3.855901|0.115710|3.405821|4.990332|5.120352|5.005208|4.196308|2.940514|5.852028|3.317920|2.154312|1.914213|1.804375|1.980716|2.243236|2.207752|1.460354|1.391484|1.263070|1.211177|1.706348|1.369413|1.961709|0.038689|1.605732|3.059646|0.215145|0.124008|0.109237|0.500000| |4.559939|3.695230|3.760316|6.311548|6.732457|6.729290|8.824766|0.173751|17.518000|8.938027|6.831539|0.216117|5.116429|6.930899|7.165981|6.784825|6.540346|4.446979|9.127178|4.601018|2.873696|2.446647|2.259998|2.511967|2.970462|2.682887|1.740531|1.649152|1.471037|1.397310|1.971790|1.605192|2.305141|0.044935|1.928278|3.695223|0.113549|0.085667|0.087497|0.237598|0.500000| |4.578046|3.786249|3.907825|6.611853|6.923039|6.612073|8.878475|0.213047|17.541475|8.938156|5.452615|0.144450|4.474154|6.383648|6.266589|5.477989|5.696843|3.779435|7.236850|4.126702|2.676667|2.353849|2.140320|2.335780|2.642852|2.593308|1.678984|1.573786|1.412315|1.356857|1.932057|1.571010|2.284602|0.044992|1.904638|3.705282|0.112508|0.087565|0.091025|0.214152|0.303779|0.500000| |3.015071|2.639126|2.745030|4.460972|4.068250|3.841442|5.461918|0.140698|8.964886|17.615215|8.995438|0.205678|5.588214|8.081776|6.389060|4.651300|10.284530|6.737673|12.486046|6.546462|3.965078|3.323233|2.920082|3.259935|3.845142|3.395490|2.122524|1.958152|1.714496|1.632276|2.339796|1.946166|2.857552|0.055393|2.470505|4.888609|0.077750|0.064057|0.067607|0.121055|0.217756|0.222326|0.500000| |3.022402|2.757778|3.010995|5.095281|4.482625|3.834555|6.673278|0.200020|8.773162|17.520884|8.811080|0.174531|7.190076|10.199788|8.256038|5.484482|9.105968|5.020628|8.313439|5.361390|3.627528|3.052821|2.599720|2.737060|3.126924|3.076975|1.957004|1.821970|1.611036|1.536829|2.193052|1.806225|2.633252|0.051298|2.238508|4.374021|0.075478|0.066420|0.074995|0.111729|0.173759|0.211990|0.303497|0.500000| |2.883488|2.864640|3.394175|5.901750|4.414262|3.438931|5.953596|0.171512|4.668024|4.858754|5.722033|0.145111|9.684525|14.251306|26.029286|9.035713|5.958670|3.419814|5.699507|3.926614|2.833619|2.349636|2.069577|2.101562|2.430087|2.465088|1.641832|1.596493|1.434931|1.347765|1.868254|1.502274|2.104717|0.040784|1.729599|3.210089|0.069960|0.069410|0.088922|0.090488|0.115731|0.106456|0.106621|0.137309|0.500000| |4.146623|4.159799|5.219684|10.159918|7.441121|5.126477|8.878645|0.209952|5.506635|4.600906|4.772150|0.136772|5.731733|7.970372|12.752578|17.657026|4.830798|3.010886|5.398543|3.417805|2.359032|2.010734|1.830933|1.912515|2.204150|2.206611|1.475643|1.433013|1.298073|1.227059|1.703766|1.362870|1.915520|0.037369|1.563926|2.915533|0.095212|0.095706|0.128669|0.124975|0.142582|0.124128|0.102910|0.120596|0.238505|0.500000| |4.080840|3.717295|4.140914|7.296784|6.635234|5.355864|8.795778|0.174978|7.001550|5.737503|6.482805|0.217189|6.687055|8.540864|12.367586|17.530571|6.028434|3.807332|7.107365|4.107976|2.715002|2.259060|2.074208|2.218350|2.642120|2.455070|1.626213|1.576496|1.413749|1.328460|1.845238|1.487162|2.091075|0.040538|1.726008|3.222354|0.097549|0.086484|0.099363|0.145630|0.208249|0.142249|0.127726|0.133487|0.186890|0.303669|0.500000| |2.192760|2.043897|2.192671|3.501500|2.881332|2.602549|3.715944|0.101283|4.198511|6.019441|9.251410|0.191307|8.081246|16.245941|7.008114|4.044931|26.099250|9.234859|10.875425|10.102789|7.571825|4.874395|3.820889|3.829087|4.813607|4.122020|2.575089|2.435685|2.073020|1.908832|2.678852|2.249719|3.186410|0.059832|2.785906|5.216770|0.056566|0.050933|0.056518|0.075868|0.110427|0.099956|0.157255|0.161088|0.125119|0.094141|0.111247|0.500000| |1.839499|1.722923|1.821260|2.826446|2.284556|2.123299|2.780791|0.077145|3.135970|4.157546|4.997348|0.118188|4.511448|9.116233|4.658974|2.891150|10.624590|7.193438|8.807073|12.427450|17.670718|8.982630|5.547416|4.930233|5.645710|5.644003|3.356796|3.080889|2.533146|2.317055|3.290980|2.849466|4.064491|0.074531|3.704016|6.877206|0.048264|0.043626|0.047470|0.062051|0.083548|0.079612|0.119507|0.116378|0.087920|0.070458|0.079729|0.276525|0.500000| |1.698715|1.593629|1.670182|2.555025|2.050359|1.933745|2.425358|0.065881|2.683419|3.326695|4.098030|0.106186|3.770882|7.475678|4.078500|2.592432|7.879470|6.256767|8.264084|12.358633|17.458984|8.810275|6.699337|5.612710|6.817002|6.219514|3.822841|3.698500|2.933286|2.568778|3.537756|3.060540|4.143284|0.074204|3.711071|6.420880|0.044952|0.040664|0.043709|0.056529|0.074166|0.067907|0.095182|0.089311|0.077926|0.064251|0.073674|0.187454|0.302307|0.500000| |1.633591|1.522314|1.578042|2.393957|1.931508|1.851444|2.253681|0.062539|2.580542|3.219557|3.411946|0.085651|3.004781|5.645980|3.388589|2.242772|6.142095|4.998705|7.203697|9.383317|8.873963|17.607733|8.887790|6.865197|5.741833|9.485827|4.751006|3.854015|3.068228|2.888814|4.341643|4.038978|6.262281|0.110809|6.643472|13.267251|0.043617|0.038986|0.041205|0.054657|0.069723|0.068845|0.098715|0.090086|0.064493|0.055750|0.062263|0.129195|0.220968|0.173788|0.500000| |1.500928|1.415854|1.477060|2.232188|1.772383|1.684836|2.054045|0.057138|2.270105|2.764013|3.057886|0.077795|2.852521|5.582397|3.232886|2.104161|5.391596|4.174862|6.041031|7.662442|8.877852|17.539559|8.834222|5.522039|4.913562|9.525508|5.384234|4.652005|3.581077|3.225844|4.651345|4.261415|5.935267|0.102597|5.597482|9.256769|0.039978|0.036429|0.038920|0.049091|0.061545|0.059759|0.080935|0.077555|0.062835|0.053048|0.058435|0.121329|0.214297|0.217724|0.301615|0.500000| |1.463019|1.368214|1.407113|2.104265|1.682136|1.632146|1.913211|0.051869|2.130048|2.506066|2.812233|0.075761|2.543391|4.769924|2.947775|1.978641|4.825203|4.159708|6.409585|8.032003|6.909145|8.936693|17.567171|8.942705|6.981677|12.744017|7.429231|6.949201|4.599842|3.792811|5.220211|4.873824|6.159251|0.102169|5.706137|8.552423|0.039405|0.035351|0.036931|0.048062|0.059804|0.055849|0.074374|0.067227|0.056731|0.049986|0.056596|0.101822|0.141310|0.200335|0.174991|0.216102|0.500000| |1.667158|1.525750|1.547050|2.317536|1.898990|1.881762|2.161373|0.058113|2.540474|3.022723|3.156686|0.084845|2.641182|4.683365|3.076834|2.134650|5.369001|5.094826|8.464589|9.398396|5.735403|6.863158|8.870602|17.601174|8.861805|9.435020|4.753035|3.863114|3.075525|2.893677|4.344575|4.037875|6.241633|0.110460|6.585535|13.047686|0.045281|0.039205|0.040037|0.056818|0.071869|0.068321|0.096657|0.079525|0.057645|0.052986|0.061184|0.102673|0.130056|0.130795|0.202960|0.140178|0.174857|0.500000| |1.541962|1.418499|1.433945|2.129444|1.728796|1.719944|1.938465|0.051721|2.221385|2.558161|2.759916|0.076612|2.376296|4.239823|2.810810|1.958510|4.560594|4.252608|7.290018|7.647911|4.885116|5.522323|8.838318|17.536413|8.876360|9.500924|5.418569|4.697648|3.612368|3.248090|4.675143|4.279394|5.933582|0.102533|5.568755|9.165686|0.042070|0.036677|0.037288|0.051625|0.063867|0.059098|0.078912|0.066768|0.053168|0.049190|0.056875|0.089137|0.108163|0.126057|0.140303|0.123646|0.216210|0.301459|0.500000| |1.728849|1.590460|1.625557|2.449181|2.000048|1.958414|2.295886|0.060354|2.620240|3.085643|3.641931|0.103782|3.089734|5.531702|3.538034|2.412465|6.350144|6.396092|10.302651|12.406013|6.893350|5.715163|6.834276|8.846653|17.448615|6.287615|3.873140|3.758968|2.971761|2.594908|3.567838|3.087957|4.167441|0.074520|3.730372|6.427947|0.046596|0.040745|0.042121|0.058640|0.076279|0.066983|0.092628|0.078359|0.066154|0.059735|0.071429|0.124307|0.141056|0.199027|0.132122|0.128360|0.206188|0.173730|0.216814|0.500000| |1.917236|1.730731|1.748405|2.638405|2.201608|2.196759|2.527368|0.065588|3.020776|3.562715|3.995131|0.115530|3.159673|5.396470|3.650497|2.567820|6.787800|7.726464|15.057702|12.574625|5.675751|4.929157|5.532863|8.843873|17.711793|5.603182|3.352821|3.093188|2.542532|2.319637|3.285161|2.839414|4.031315|0.073881|3.658954|6.752352|0.052017|0.044113|0.044778|0.067339|0.089737|0.078086|0.113337|0.087714|0.066813|0.062644|0.076562|0.121299|0.127865|0.141170|0.129198|0.108335|0.141945|0.215669|0.211110|0.302387|0.500000| |1.248908|1.179825|1.210044|1.785426|1.405480|1.369252|1.563976|0.042609|1.698988|1.929728|2.123568|0.057875|1.992168|3.741833|2.388012|1.620874|3.420851|2.789868|4.521601|4.714509|3.885920|4.617983|6.162532|4.644826|3.923505|8.859774|8.876606|17.738299|8.821462|5.634577|6.658061|5.644406|5.934378|0.099294|4.533370|6.468016|0.033808|0.030787|0.032050|0.039930|0.047702|0.044973|0.056240|0.052305|0.046799|0.041770|0.046224|0.072502|0.091316|0.116777|0.106774|0.133709|0.230523|0.107089|0.135160|0.119218|0.092019|0.500000| |1.074721|1.022513|1.045191|1.525269|1.188093|1.162611|1.300137|0.035609|1.393441|1.547235|1.664481|0.045483|1.587522|2.964632|1.949451|1.338736|2.582171|2.048596|3.408232|3.258980|2.606632|2.997930|3.564048|3.011333|2.624347|5.567113|5.709172|8.851116|17.744572|8.964882|7.740521|5.110720|5.098833|0.090927|3.423907|5.018589|0.029226|0.026899|0.027868|0.033688|0.039022|0.037293|0.044771|0.042298|0.038599|0.034962|0.037977|0.054413|0.065087|0.076150|0.075110|0.088040|0.111903|0.075311|0.088810|0.077159|0.065440|0.212423|0.500000| 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