Version2.0 2020-08-01T00:53:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-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]1CCC[C@H]([C@@H]1C)NC(=O)C(=O)Nc2ccc3c(c2)c(=O)n4c(n3)CCC4 C48688095 RHF 6-31G(d) (6D,7F) C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C(=O)Nc2ccc3c(c2)c(=O)n4c(n3)CCC4 C01[X(C21H26N4O3)] 156 C1 472 C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCC1 C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCC1 C[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc3N=C4CCCN4C(=O)c3c2)[C@@H]1C InChIKey=JDRMKOCJURKKKV-XJKCOSOUSA-N InChI=1S/C21H26N4O3/c1-12-5-3-6-16(13(12)2)24-20(27)19(26)22-14-8-9-17-15(11-14)21(28)25-10-4-7-18(25)23-17/h8-9,11-13,16H,3-7,10H2,1-2H3,(H,22,26)(H,24,27)/t12-,13-,16-/m1/s1 InChI=1/C21H26N4O3/c1-12-5-3-6-16(13(12)2)24-20(27)19(26)22-14-8-9-17-15(11-14)21(28)25-10-4-7-18(25)23-17/h8-9,11-13,16H,3-7,10H2,1-2H3,(H,22,26)(H,24,27)/t12-,13-,16-/m1/s1/f/h22,24H C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C(=O)Nc2ccc3c(c2)c(=O)n4c(n3)CCC4 C01[X(C21H26N4O3)] 156 C01 472 C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCC1 C[C@@H]1CCC[C@H]([C@@H]1C)[NH][C](=O)C(=O)N[C]1[CH][CH][C]2[C]([CH]1)C(=O)N1C(=N2)CCC1 C[C@@H]1CCC[C@@H](NC(=O)C(=O)N[C]2[CH][CH][C]3N=C4CCCN4C(=O)[C]3[CH]2)[C@@H]1C InChIKey=JDRMKOCJURKKKV-XJKCOSOUSA-N InChI=1S/C21H26N4O3/c1-12-5-3-6-16(13(12)2)24-20(27)19(26)22-14-8-9-17-15(11-14)21(28)25-10-4-7-18(25)23-17/h8-9,11-13,16H,3-7,10H2,1-2H3,(H,22,26)(H,24,27)/t12-,13-,16-/m1/s1 InChI=1/C21H26N4O3/c1-12-5-3-6-16(13(12)2)24-20(27)19(26)22-14-8-9-17-15(11-14)21(28)25-10-4-7-18(25)23-17/h8-9,11-13,16H,3-7,10H2,1-2H3,(H,22,26)(H,24,27)/t12-,13-,16-/m1/s1/f/h22,24H 2490.3635824772 -1252.8691861 1-A 20646.1892 102 370 472 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.55156 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0.4480 0.3973 0.7409 0.6830 0.5888 0.3843 0.3660 0.3076 0.2224 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 6 6 1 6 6 6 6 1 6 1 6 7 6 8 6 8 7 6 6 6 6 6 6 6 8 7 6 7 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 1.00783 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 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 2971.5736 34443.3648 35799.6270 1.00000 0.00024 0.00092 -0.00025 0.99997 0.00752 -0.00092 -0.00752 0.99997 1 0.02915 0.00251 0.00242 0.60734 0.05240 0.05041 11.57 24.08 34.40 49.20 71.59 96.50 110.60 142.87 185.34 191.67 216.06 225.89 249.66 275.60 301.43 335.56 363.80 373.71 385.49 398.96 429.40 445.36 487.14 495.37 572.66 578.84 609.98 624.19 641.03 646.91 703.49 710.26 751.42 769.06 827.63 847.69 857.40 887.37 903.19 923.32 957.31 993.86 1009.95 1022.32 1063.01 1084.56 1145.23 1149.26 1163.64 1215.74 1282.31 1290.04 1297.00 1317.32 1325.59 1337.24 1368.26 1369.42 1378.12 1402.90 1408.87 1449.92 1488.48 1500.50 1542.23 1545.05 1547.10 1555.52 1583.14 1590.72 1594.33 1643.76 1654.16 1680.15 1722.29 1736.63 1740.95 1751.43 1770.83 1775.55 1778.01 1854.67 1857.61 1874.42 1915.98 1919.57 1922.37 1959.06 1962.06 1970.44 2003.92 2014.68 2042.37 2045.36 2079.85 2087.19 2101.14 2105.47 2118.13 2122.86 2142.63 2157.20 2167.46 2179.30 2208.61 2218.77 2236.55 2246.01 2258.58 2266.39 2292.07 2331.44 2352.47 2353.68 2361.11 2370.36 2372.40 2375.01 2384.51 2391.38 2400.98 2412.22 2475.89 2530.13 2578.64 2630.77 2702.47 2784.85 2806.78 2836.16 4537.76 4575.45 4579.95 4600.43 4608.80 4615.78 4623.20 4641.18 4648.29 4659.60 4661.56 4667.51 4670.25 4698.21 4703.34 4718.28 4728.51 4737.12 4749.16 4760.80 4788.39 4830.06 4894.07 4983.62 5522.29 5532.28 0.490074 0.513642 0.514586 0.433121 -1252.379112 -1252.355544 -1252.354600 -1252.436065 2.732349D-04 MUNgauss RevisionA2.0 retrievium 01-Aug-2020 DUDE C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C(=O)Nc2ccc3c(c2)c(=O)n4c(n3)CCC4 C48688095 RHF 6-31G(d) (6D,10F) C1 382.200491 |X|Y|Z| 36.559038 24.966504 136.697834 49.969466 23 6 7 19 4 |36.858105| |12.402070|36.858105| |8.983164|17.508478|0.500000| |7.484252|12.390556|0.248331|36.858105| |5.994141|7.463817|0.152958|12.451642|36.858105| |5.030601|6.397603|0.135463|7.559365|12.459445|36.858105| |5.934673|7.463057|0.153068|6.454145|7.504138|12.427547|36.858105| |6.491254|6.718079|0.138275|5.650696|6.741609|8.869349|17.627676|0.500000| |7.358920|12.301858|0.248528|7.526430|6.401439|7.487570|12.357227|0.245239|36.858105| |5.472837|8.956991|0.224050|7.002574|5.790553|6.938156|8.944512|0.174751|17.459813|0.500000| |6.237713|7.431774|0.190652|4.872760|4.311772|4.869951|7.465877|0.189592|12.434573|0.248533|36.858105| |4.202103|4.960787|0.115388|4.447797|5.001238|7.797816|13.082327|0.260238|7.711450|0.196591|6.473921|53.358707| |3.628247|3.917394|0.093738|3.519144|3.970404|5.495725|7.730371|0.211674|5.382027|0.134839|5.276844|19.531379|36.858105| |3.702782|3.725438|0.088586|3.322518|3.784847|4.867678|6.596059|0.217532|4.754765|0.113989|4.818037|11.434160|15.805010|73.516695| |2.848159|3.095811|0.077545|2.854816|3.130091|4.110562|5.016091|0.131725|4.050315|0.109664|4.117366|10.843882|12.352351|14.174834|36.858105| |2.675000|3.002407|0.076652|2.812657|3.026237|3.968067|4.620059|0.114646|3.932872|0.112791|3.917464|9.690572|7.967867|9.801474|15.874275|73.516695| |2.529997|2.646899|0.066957|2.448437|2.678516|3.336554|3.935344|0.109744|3.285330|0.087496|3.430170|7.309968|7.988128|12.780371|14.222728|14.854716|53.358707| |2.137900|2.231019|0.057534|2.089521|2.254188|2.717671|3.073903|0.084994|2.683871|0.072941|2.809634|5.351660|5.059031|8.393993|7.687716|11.446632|18.417417|36.858105| |1.964164|2.003753|0.051854|1.879668|2.024554|2.371941|2.651009|0.075164|2.342971|0.062932|2.466854|4.368641|4.033730|7.254178|5.172660|7.820624|10.834530|13.563595|36.858105| |1.724741|1.760533|0.046063|1.664622|1.776833|2.045155|2.241059|0.063038|2.023749|0.054943|2.124022|3.598317|3.155394|5.611893|3.905271|6.346121|7.073717|7.881688|13.923144|36.858105| |1.630162|1.686920|0.044481|1.604808|1.700862|1.958018|2.122234|0.058605|1.940337|0.053534|2.024832|3.416432|2.901982|4.982951|3.664526|6.334830|6.160802|6.794462|7.935794|13.609089|36.858105| |1.726518|1.816851|0.047930|1.730247|1.831295|2.140843|2.323511|0.062989|2.122483|0.059328|2.203682|3.834342|3.228236|5.321824|4.317262|7.877454|6.977507|7.957169|6.935470|7.953058|13.679871|36.858105| |1.972053|2.094076|0.054712|1.981322|2.112462|2.533675|2.801070|0.075345|2.508636|0.070021|2.602590|4.834130|4.209664|6.684082|6.307244|11.519108|10.544425|13.845346|7.940492|6.831658|7.814163|13.620882|36.858105| |1.594013|1.692632|0.045102|1.625235|1.703856|1.972311|2.106136|0.056385|1.959194|0.055611|2.018616|3.416665|2.756468|4.495670|3.545916|6.832846|5.253307|5.098221|4.515394|5.088580|7.715714|12.940238|7.690746|36.858105| |1.620140|1.743447|0.046652|1.681595|1.754142|2.038576|2.162115|0.057017|2.026628|0.058376|2.071326|3.519191|2.765633|4.414398|3.554914|7.217033|4.966692|4.489286|3.795710|3.992068|5.299379|7.993836|6.635248|15.887938|73.516695| |1.437930|1.512613|0.040479|1.456233|1.521503|1.732075|1.836434|0.049604|1.722194|0.048660|1.776794|2.907149|2.329732|3.886337|2.864128|5.366678|4.268403|3.998189|3.876230|4.671799|7.113757|8.033837|5.200801|13.832231|15.062165|53.358707| |1.390804|1.445537|0.038595|1.388800|1.455149|1.644505|1.747333|0.047800|1.633357|0.045651|1.692203|2.738279|2.221782|3.788931|2.679550|4.848039|4.115503|3.884820|4.092830|5.398458|8.450271|7.034986|4.639661|7.874584|9.660098|18.939299|36.858105| |1.458142|1.503667|0.039921|1.437995|1.514994|1.716759|1.838616|0.050798|1.703041|0.047130|1.772606|2.891454|2.395335|4.145263|2.896584|5.083518|4.633739|4.544409|5.211693|7.938056|13.718758|7.791216|5.115969|6.643520|8.333722|11.066517|15.053703|53.358707| |1.253707|1.299345|0.034871|1.253926|1.307629|1.459159|1.536882|0.042081|1.449810|0.040583|1.497629|2.366357|1.890314|3.244031|2.213443|4.012162|3.322354|2.973940|3.131340|3.911025|5.143752|4.539505|3.405096|5.202390|7.417071|11.124089|12.653092|10.482804|36.858105| |1.228710|1.283308|0.034646|1.239894|1.283632|1.430305|1.502701|0.040787|1.432051|0.040443|1.478138|2.310484|1.817069|3.080483|2.125685|3.937430|3.105595|2.719304|2.740268|3.237055|4.167577|4.103200|3.190393|5.203394|8.019099|11.089740|7.984835|7.194978|12.401925|36.858105| |1.323384|1.395939|0.037614|1.351718|1.402906|1.580270|1.658008|0.044594|1.573102|0.044749|1.614873|2.583894|2.026337|3.378903|2.423491|4.593014|3.499368|3.097682|2.989942|3.448995|4.617535|5.059266|3.842198|7.635669|12.068100|17.757013|8.054834|7.241281|7.864862|12.410343|36.858105| |17.564307|8.662025|0.173379|6.603624|6.432358|5.475782|6.469519|0.223937|6.627398|0.136676|5.606768|6.091117|3.971331|7.506847|3.018963|4.922202|3.680899|2.255652|2.082486|1.812436|1.695917|1.786925|2.049616|1.633763|2.932932|2.004529|1.431323|2.055709|1.285943|1.251900|1.347570|0.500000| |17.575972|8.736976|0.217265|5.458989|4.560596|4.172509|5.180343|0.158661|6.625860|0.139410|6.905310|5.396390|3.539241|6.492968|2.817951|4.681480|3.449045|2.150145|1.986424|1.745417|1.645222|1.735834|1.977416|1.598945|2.878764|1.967373|1.401749|2.004145|1.263487|1.238100|1.328591|0.302648|0.500000| |17.543103|8.808215|0.214108|6.970506|5.432024|4.275569|4.591762|0.135951|5.415677|0.123753|4.697523|4.687403|3.031110|5.504452|2.462573|4.156478|3.021168|1.910605|1.772634|1.574539|1.493747|1.574358|1.776728|1.464351|2.646646|1.811561|1.289870|1.834561|1.171018|1.149335|1.232894|0.302556|0.302805|0.500000| |7.021699|8.809499|0.212117|17.530852|8.813771|5.498557|4.828290|0.125996|5.480276|0.142522|4.041156|4.868724|2.974922|5.117245|2.469800|4.313844|2.951987|1.879019|1.713905|1.531461|1.475917|1.577997|1.784480|1.488045|2.727900|1.831119|1.288913|1.814730|1.171635|1.158353|1.255067|0.169002|0.143334|0.216008|0.500000| |5.498000|8.854177|0.222358|17.499467|8.888248|6.840404|5.701981|0.131608|6.824812|0.208988|4.538771|5.822789|3.338675|5.440450|2.805007|5.056541|3.242146|2.055522|1.834245|1.635199|1.593850|1.733139|1.981407|1.645601|3.056784|2.002213|1.392372|1.948291|1.259052|1.253311|1.373000|0.135647|0.123404|0.144262|0.303706|0.500000| |6.544364|6.682922|0.137675|8.813176|17.526673|8.848363|6.710301|0.196179|5.589137|0.132553|4.089507|6.227960|3.866570|6.916469|3.005273|5.028038|3.592629|2.217224|2.022330|1.770459|1.676191|1.783345|2.047338|1.645937|2.982141|2.012445|1.426569|2.034680|1.283385|1.251906|1.359177|0.220785|0.134930|0.167221|0.213466|0.173751|0.500000| 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|5.953384|7.005421|0.211669|4.578580|3.821511|4.049487|5.456450|0.141022|8.791344|0.209503|17.540622|6.532545|4.070968|6.749033|3.395393|5.891025|3.968483|2.473067|2.203931|1.933438|1.858446|2.012685|2.330200|1.869803|3.421371|2.262607|1.583425|2.242711|1.414419|1.404374|1.526301|0.138259|0.194537|0.131124|0.109846|0.121170|0.100649|0.088598|0.094745|0.107494|0.302382|0.500000| |6.629361|6.482990|0.159432|4.405252|4.089872|4.515271|6.873156|0.205439|8.731135|0.173731|17.558653|8.078991|5.371800|9.539310|4.050536|6.527762|4.782131|2.849443|2.552075|2.178807|2.041229|2.186275|2.572005|1.975482|3.551996|2.382432|1.686767|2.429322|1.492022|1.459342|1.581842|0.176453|0.221571|0.135311|0.105122|0.109476|0.113862|0.092315|0.109106|0.111422|0.302500|0.301362|0.500000| |3.685668|4.504004|0.109583|4.173959|4.528721|6.827421|8.929869|0.179843|6.803033|0.202217|5.765582|25.985485|9.628031|10.899367|7.888187|15.267495|6.951952|3.916852|3.124220|2.617530|2.547957|2.929706|3.718503|2.661001|4.981185|3.043035|2.071039|2.938555|1.787339|1.763832|1.996738|0.105133|0.097114|0.086283|0.093723|0.117768|0.111146|0.108828|0.171088|0.204585|0.185205|0.125714|0.138592|0.500000| |2.638850|2.688173|0.067374|2.469665|2.723875|3.344210|3.990685|0.116744|3.286304|0.085100|3.453877|7.053831|8.052399|15.788413|9.685605|10.931758|25.983150|9.218671|7.548776|4.897270|4.045142|4.270801|5.727587|3.297895|5.502487|3.795869|2.758904|4.275489|2.269642|2.103129|2.319599|0.079734|0.073692|0.064116|0.061111|0.065624|0.076151|0.068464|0.099010|0.087057|0.106348|0.081161|0.101827|0.128990|0.500000| |2.038923|2.044761|0.052588|1.909485|2.067454|2.403309|2.704530|0.078523|2.371536|0.062662|2.505645|4.370329|4.109211|7.860537|4.862782|7.068596|10.043892|8.873060|17.696865|9.002124|5.646599|4.982724|5.653372|3.597488|5.571749|4.349622|3.399221|5.743525|2.728510|2.401014|2.567081|0.060694|0.057434|0.051051|0.048527|0.051191|0.058131|0.053375|0.070749|0.063823|0.075679|0.061949|0.073463|0.084444|0.232682|0.500000| |1.625709|1.642250|0.043059|1.555142|1.657184|1.880384|2.048266|0.058137|1.861229|0.050292|1.954313|3.214847|2.784528|5.061245|3.285011|5.335499|5.732064|5.611443|8.940864|17.745597|8.926897|5.661597|4.932707|4.141441|5.943073|5.533450|4.943169|9.980327|3.818796|3.078035|3.137628|0.047516|0.045794|0.041477|0.040036|0.042281|0.046184|0.043579|0.054751|0.051068|0.058755|0.049788|0.056092|0.064429|0.115775|0.215903|0.500000| |2.042259|2.211308|0.057932|2.099789|2.228948|2.708645|2.982706|0.078219|2.685247|0.076435|2.755729|5.258584|4.398899|6.641996|6.821712|14.721225|9.471165|8.902453|5.631720|4.938725|5.613932|8.927778|17.818260|7.159180|13.151282|6.465884|4.020756|5.666074|3.089774|3.019588|3.727484|0.058494|0.056600|0.050998|0.052133|0.059004|0.059146|0.058236|0.077290|0.077737|0.088334|0.068446|0.074007|0.117238|0.142271|0.123876|0.107321|0.500000| |1.220041|1.256596|0.033775|1.208039|1.256070|1.393548|1.473788|0.040576|1.396141|0.038904|1.450979|2.253692|1.803735|3.125204|2.085833|3.737508|3.146656|2.786413|3.003397|3.769992|4.683624|3.980349|3.088540|4.279799|6.249880|8.135178|8.868985|9.491812|17.626037|8.606444|5.681094|0.034758|0.034282|0.031700|0.031448|0.033585|0.034381|0.033656|0.039733|0.039006|0.043499|0.038185|0.040358|0.046969|0.060496|0.073984|0.106275|0.077479|0.500000| |1.216711|1.259661|0.033731|1.223608|1.282342|1.427826|1.490589|0.040864|1.398726|0.039128|1.432776|2.284109|1.820775|3.134955|2.114869|3.822383|3.165867|2.800798|2.959521|3.652610|4.618946|4.088645|3.159089|4.575909|6.724929|8.934485|9.000040|8.925433|17.536999|8.729976|6.535279|0.034756|0.033923|0.031652|0.031819|0.034114|0.035002|0.034575|0.041006|0.040151|0.042827|0.037550|0.039682|0.047832|0.060443|0.072484|0.100463|0.080075|0.302154|0.500000| |1.223143|1.275817|0.034578|1.225618|1.260709|1.400409|1.481004|0.040222|1.423309|0.040184|1.481489|2.271112|1.782579|3.025726|2.074991|3.838887|3.022914|2.625231|2.645812|3.095387|3.895056|3.836998|3.049451|4.722266|7.431375|9.154950|6.633984|6.534479|8.815914|17.567448|8.833901|0.034502|0.034391|0.031779|0.031835|0.034407|0.034167|0.033806|0.039489|0.039682|0.044770|0.039277|0.040635|0.048117|0.057044|0.064829|0.082145|0.080494|0.219270|0.174293|0.500000| |1.156324|1.207347|0.032650|1.172509|1.213185|1.343828|1.401022|0.038014|1.337863|0.037837|1.373292|2.135636|1.666290|2.830698|1.923648|3.564953|2.782526|2.387359|2.402777|2.784488|3.440855|3.400053|2.752616|4.184701|6.783950|7.958530|5.750510|5.742456|8.666846|17.604580|8.711703|0.032693|0.032296|0.030170|0.030533|0.032970|0.032863|0.032773|0.038121|0.038177|0.041166|0.036371|0.037624|0.045276|0.052720|0.059415|0.074512|0.073378|0.190374|0.218055|0.302072|0.500000| |1.297150|1.371750|0.036901|1.339660|1.396720|1.572605|1.630980|0.043758|1.539957|0.043924|1.563239|2.533122|1.973537|3.284747|2.346086|4.467279|3.353371|2.923493|2.802471|3.175930|4.121359|4.545617|3.593207|6.566428|11.203420|12.394026|6.421323|6.279178|6.470155|8.692758|17.574619|0.036736|0.035982|0.033653|0.034581|0.037887|0.037520|0.037782|0.044806|0.045139|0.047251|0.041004|0.042444|0.054514|0.061863|0.067447|0.080624|0.098468|0.132942|0.173076|0.174478|0.218618|0.500000| |1.339343|1.420685|0.038472|1.371975|1.413444|1.591669|1.674968|0.044775|1.604948|0.045949|1.653385|2.611265|2.026555|3.350941|2.422073|4.662817|3.431696|2.982939|2.812362|3.143448|4.072724|4.656805|3.722851|7.041303|12.807070|12.404941|5.983200|5.999061|5.711426|8.641996|17.656344|0.037676|0.037417|0.034645|0.035345|0.038885|0.037871|0.037969|0.044804|0.045758|0.050487|0.043606|0.044689|0.056496|0.062899|0.067518|0.079007|0.103887|0.127928|0.134052|0.221776|0.190685|0.302118|0.500000| 1251.367244 -7909.716904 3085.084647 -169.967976 -3743.232990 2490.363762 -1252.869228 2.001200 408A40000000000F 4401AFD1C443F02D 438631F82D826EA7 421B3735E1EFFFFC C075000000000000 43A3B78E40208E25