Version2.1 2021-01-13T06:55:42Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@]1(C(=O)N(C(=O)N1)CC(=O)N(C)c2c(n(c(=O)[nH]c2=O)Cc3ccccc3)N)C4CC4 C09814948 RHF 6-31G(d) (6D,7F) C[C@]1(C(=O)N(C(=O)N1)CC(=O)N(C)c2c(n(c(=O)[nH]c2=O)Cc3ccccc3)N)C4CC4 C01[X(C21H24N6O5)] 162 C1 528 O=C1N[C@](C(=O)N1CC(=O)N(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C)(C)C1CC1 O=C1N[C@](C(=O)N1CC(=O)N(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C)(C)C1CC1 CN(C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O)C3=C(N)N(Cc4ccccc4)C(=O)NC3=O InChIKey=ARLPIZHWDGQBKH-OAQYLSRUSA-N InChI=1S/C21H24N6O5/c1-21(13-8-9-13)18(30)27(20(32)24-21)11-14(28)25(2)15-16(22)26(19(31)23-17(15)29)10-12-6-4-3-5-7-12/h3-7,13H,8-11,22H2,1-2H3,(H,24,32)(H,23,29,31)/t21-/m1/s1 InChI=1/C21H24N6O5/c1-21(13-8-9-13)18(30)27(20(32)24-21)11-14(28)25(2)15-16(22)26(19(31)23-17(15)29)10-12-6-4-3-5-7-12/h3-7,13H,8-11,22H2,1-2H3,(H,24,32)(H,23,29,31)/t21-/m1/s1/f/h23-24H C[C@]1(C(=O)N(C(=O)N1)CC(=O)N(C)c2c(n(c(=O)[nH]c2=O)Cc3ccccc3)N)C4CC4 C01[X(C21H24N6O5)] 162 C01 528 O=C1N[C@](C(=O)N1CC(=O)N(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C)(C)C1CC1 O=C1N[C@](C(=O)N1CC(=O)N([C]1[C]([NH2])N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1)C)(C)C1CC1 CN([C]1[C](N)N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)NC1=O)C(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O InChIKey=ARLPIZHWDGQBKH-OAQYLSRUSA-N InChI=1S/C21H24N6O5/c1-21(13-8-9-13)18(30)27(20(32)24-21)11-14(28)25(2)15-16(22)26(19(31)23-17(15)29)10-12-6-4-3-5-7-12/h3-7,13H,8-11,22H2,1-2H3,(H,24,32)(H,23,29,31)/t21-/m1/s1 InChI=1/C21H24N6O5/c1-21(13-8-9-13)18(30)27(20(32)24-21)11-14(28)25(2)15-16(22)26(19(31)23-17(15)29)10-12-6-4-3-5-7-12/h3-7,13H,8-11,22H2,1-2H3,(H,24,32)(H,23,29,31)/t21-/m1/s1/f/h23-24H 3287.0213750212 -1510.3114735 1-A 17676.6214 116 412 528 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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 7373.8527 26205.5877 30309.9722 0.99998 -0.00022 -0.00696 0.00036 0.99980 0.02001 0.00695 -0.02001 0.99978 1 0.01175 0.00331 0.00286 0.24475 0.06887 0.05954 22.29 30.45 38.09 49.01 58.48 67.56 74.59 83.01 103.87 118.63 131.95 168.46 182.96 205.05 217.86 236.07 260.69 263.92 305.02 329.42 365.89 386.62 401.37 411.82 444.98 446.36 464.48 485.15 539.23 550.77 578.85 587.98 613.31 642.16 654.42 664.22 673.49 683.05 689.16 713.24 730.44 810.81 825.94 890.84 910.16 930.15 940.16 976.88 980.73 992.17 1002.82 1045.66 1067.83 1098.89 1114.90 1118.82 1142.72 1174.66 1187.16 1214.92 1220.04 1230.65 1240.39 1269.85 1283.82 1314.79 1323.76 1338.45 1387.14 1420.26 1459.27 1468.72 1473.39 1521.00 1529.38 1543.13 1567.02 1594.25 1603.72 1627.34 1629.18 1668.83 1701.37 1719.08 1725.96 1752.61 1756.82 1785.71 1796.93 1800.67 1814.32 1823.78 1826.52 1847.23 1869.95 1877.29 1879.17 1895.21 1908.51 1914.14 1929.08 1971.44 1983.78 2027.03 2041.68 2085.21 2133.55 2147.03 2162.08 2189.79 2202.76 2240.63 2250.29 2260.89 2264.46 2287.92 2310.42 2324.54 2334.23 2338.92 2345.89 2356.44 2367.63 2374.24 2375.61 2377.24 2392.89 2405.67 2410.94 2563.90 2570.14 2607.36 2671.84 2792.21 2807.80 2825.84 2832.06 2941.03 4624.73 4643.26 4727.29 4729.15 4740.72 4744.62 4771.95 4776.42 4782.63 4796.19 4812.87 4816.61 4826.41 4830.18 4837.52 4854.39 4872.37 4883.72 4884.22 4910.20 5488.07 5552.24 5603.89 5653.41 0.484804 0.512687 0.513631 0.422746 -1509.826670 -1509.798787 -1509.797842 -1509.888728 3.048331D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE C[C@]1(C(=O)N(C(=O)N1)CC(=O)N(C)c2c(n(c(=O)[nH]c2=O)Cc3ccccc3)N)C4CC4 C09814948 RHF 6-31G(d) (6D,10F) C1 440.180818 |X|Y|Z| 115.631440 56.797427 32.863409 59.984504 24 6 7 19 5 |36.858105| |12.424912|36.858105| |7.678114|12.428963|36.858105| |6.257911|7.819064|16.044484|73.516695| |5.690567|8.152462|13.892688|14.830333|53.358707| |5.732082|8.129420|8.344298|9.889385|18.715916|36.858105| |4.372495|5.432906|5.563448|7.504723|11.327318|15.873868|73.516695| |7.724774|13.050868|8.296132|9.792987|11.801870|14.138228|14.750945|53.358707| |4.196141|5.114917|7.643588|11.604928|18.018983|7.763871|12.031292|7.289308|36.858105| |4.011535|4.366185|5.664746|8.885291|10.747980|6.452482|11.284038|6.378601|12.432092|36.858105| |4.723350|4.736008|5.816215|9.033024|9.717278|6.298760|10.441081|6.745659|8.064797|15.888616|73.516695| |3.141317|3.368921|4.085176|6.668048|7.232659|4.816367|9.316957|4.998928|7.721529|14.039855|15.034260|53.358707| |2.675342|2.944014|3.564998|5.974828|6.188445|4.080155|7.925287|4.333376|6.640754|7.689627|9.446824|17.762603|36.858105| |2.847625|2.913210|3.335344|5.510327|5.494915|3.903739|7.633902|4.310512|5.042306|7.977508|12.482371|18.309211|7.739194|36.858105| |2.811479|2.839200|3.088499|4.984389|5.042663|3.862408|7.896321|4.341223|4.235360|6.101812|10.704740|10.717289|5.511461|13.993199|36.858105| |2.464145|2.427690|2.577004|4.238214|4.021990|3.080743|6.121686|3.640767|3.261986|4.325779|7.947082|7.021942|4.103157|7.970598|13.752559|53.358707| |2.222470|2.173224|2.332823|3.935524|3.554523|2.633621|5.067717|3.164854|2.919539|3.776868|6.887403|6.138501|3.775039|6.783296|7.884529|18.724504|36.858105| |1.998199|1.939508|2.051411|3.482926|3.069385|2.285825|4.363442|2.806227|2.469254|3.060820|5.621184|4.782284|3.071916|4.754601|5.416834|11.447108|15.893655|73.516695| |2.255752|2.221429|2.452901|4.209493|3.736279|2.670171|5.043429|3.176765|3.181236|4.181225|7.409985|7.067230|4.364045|8.043041|7.070840|11.171764|14.016734|15.121794|53.358707| |2.071242|2.031134|2.238343|3.897529|3.346438|2.371309|4.418927|2.865173|2.825252|3.560914|6.321212|5.793604|3.776942|5.818747|5.160020|8.071136|9.503865|13.928839|25.986646|0.500000| |2.505187|2.512410|2.871977|4.937290|4.480209|3.100567|5.823106|3.582788|4.034110|5.644364|9.403335|10.584514|6.089218|13.248104|7.833534|9.239390|7.727099|9.555437|18.665888|0.259010|36.858105| |2.401712|2.422680|2.827177|5.004034|4.326350|2.889846|5.286687|3.371687|3.976736|5.204265|8.433493|9.160349|5.998022|8.089820|5.357582|6.476366|5.406587|7.555502|11.557096|0.216682|15.875372|73.516695| |2.356476|2.295787|2.352241|3.839799|3.607398|2.855879|5.698773|3.481586|2.795112|3.501237|6.586314|5.284751|3.234655|5.098004|7.648897|17.621670|7.825622|12.472961|7.097030|0.119494|4.464328|6.200002|36.858105| |2.110079|2.101509|2.137814|3.482665|3.296540|2.643241|5.386137|3.227317|2.543759|3.042738|5.495883|4.641597|3.018627|4.184231|5.808823|10.319117|5.552428|9.476835|5.603952|0.098381|3.666902|5.312642|12.558800|36.858105| |1.871980|1.881580|1.938583|3.200004|2.978645|2.336798|4.713440|2.849825|2.339249|2.747889|4.835161|4.299374|2.930861|3.844024|4.893808|8.478550|5.342275|9.618043|5.541972|0.100118|3.547927|5.236868|7.525501|13.677371|36.858105| |1.707984|1.732953|1.773177|2.930064|2.712998|2.137159|4.312709|2.629493|2.111418|2.399399|4.177079|3.699825|2.610358|3.136171|3.779660|5.922485|3.882029|7.016016|4.361343|0.081130|2.904728|4.450654|5.010325|7.912331|13.783857|36.858105| |1.713284|1.744418|1.757155|2.880742|2.683621|2.153664|4.377142|2.677270|2.047197|2.285704|4.000605|3.435620|2.417525|2.819696|3.396748|5.073861|3.234478|5.746164|3.721298|0.069254|2.554509|3.961152|4.425316|6.832304|7.924305|13.715832|36.858105| |1.887363|1.912456|1.898618|3.077575|2.904437|2.382210|4.890459|2.977944|2.176703|2.443065|4.343882|3.597117|2.462724|2.941449|3.655790|5.390166|3.276520|5.713260|3.736264|0.068619|2.594711|3.989278|5.010207|7.892481|6.874101|7.952470|13.786130|36.858105| |2.118175|2.120100|2.108068|3.398003|3.241295|2.671936|5.507462|3.313552|2.431737|2.818042|5.106976|4.146789|2.729637|3.507545|4.646028|7.124865|4.029543|6.890564|4.408086|0.079101|3.027090|4.531432|7.563126|13.727912|7.955286|6.895664|7.941029|13.714904|36.858105| |3.049433|3.139242|3.307664|5.146314|5.554382|4.615157|10.237441|5.071917|4.403894|5.950259|10.511773|9.147443|4.980210|7.987513|14.106709|11.186079|5.280654|7.390009|6.415943|0.105025|5.161099|7.158640|6.944347|5.941441|4.665098|3.789160|3.622078|4.121383|5.349451|53.358707| |7.357900|12.522373|7.602274|11.079576|7.616473|5.533313|7.440957|10.598307|3.990909|3.352305|6.182306|3.734604|2.512546|2.400328|2.340766|2.784447|1.858454|2.991641|2.584651|0.048863|2.120219|3.683463|1.954898|1.826136|1.659125|1.551742|1.571105|1.708383|1.856360|3.486862|36.858105| |6.122666|7.157172|4.882229|7.762591|5.375148|4.089411|5.955830|7.536121|3.061617|2.716312|5.081809|3.128702|2.114646|2.074422|2.056223|2.504110|1.681269|2.743378|2.313721|0.044063|1.860228|3.223433|1.790798|1.681962|1.528706|1.438959|1.466706|1.598423|1.725365|3.053415|12.684688|36.858105| |6.043192|7.171886|5.634098|9.829612|5.694208|3.946260|5.664039|6.718359|3.280473|2.834979|5.260443|3.229328|2.196496|2.112839|2.045606|2.480710|1.686262|2.741730|2.357759|0.045118|1.916938|3.374355|1.743714|1.625973|1.490615|1.397151|1.408422|1.519055|1.642549|2.974193|12.748537|12.723178|36.858105| |17.615070|8.776515|6.855445|11.636472|6.626469|4.551736|6.414814|7.615900|3.815087|3.618451|7.448353|3.923496|2.496010|2.624984|2.546498|3.080805|2.084715|3.355750|2.913610|0.055260|2.372790|4.117279|2.151421|1.927256|1.730871|1.582786|1.578469|1.720791|1.917879|3.657324|6.693740|5.883028|6.604250|0.500000| |17.573774|8.790717|5.547405|8.304814|6.211262|4.959853|7.122221|9.419822|3.505697|3.415555|7.036379|3.790027|2.400393|2.584535|2.616282|3.180670|2.100205|3.396609|2.854079|0.053640|2.283046|3.860354|2.289646|2.068388|1.825700|1.676203|1.698242|1.885554|2.108321|3.912784|6.603509|6.523759|5.590289|0.300104|0.500000| |17.582457|8.846693|7.208093|10.499192|8.086376|5.991210|8.341223|9.665112|4.561104|4.695656|10.670850|4.869152|2.927560|3.284528|3.253015|3.844244|2.524767|3.991103|3.484044|0.064630|2.855699|4.799181|2.676694|2.340253|2.052501|1.846250|1.838840|2.034038|2.323042|4.778500|5.440215|4.574721|4.565700|0.301778|0.301150|0.500000| |6.812790|8.764749|5.853333|7.706851|8.283644|9.363173|13.035706|26.068923|4.312865|4.018455|7.668645|4.489701|2.872260|2.952121|3.070002|3.575278|2.265877|3.606929|3.039377|0.056006|2.465998|4.083430|2.581216|2.413797|2.109362|1.956432|2.018160|2.276008|2.530079|4.978442|6.475036|5.361017|4.419498|0.138434|0.196127|0.175885|0.500000| |3.542303|4.356097|5.849332|9.058951|12.592440|6.921567|12.120031|6.525961|17.675165|8.723188|10.551231|9.913139|7.563766|4.760004|4.070106|4.279540|2.805515|4.241376|4.128294|0.075023|3.801285|6.652080|2.710201|2.539662|2.368268|2.166770|2.106906|2.221501|2.442883|5.866883|3.626797|2.836404|2.987513|0.089702|0.085366|0.104074|0.110858|0.500000| |3.969286|4.706489|7.377391|13.366598|12.657409|5.725981|8.781304|6.125374|17.616792|8.842567|11.820151|8.591914|5.868054|4.422314|3.644946|3.980667|2.711014|4.125425|4.106722|0.076093|3.823169|7.062512|2.509202|2.280254|2.126890|1.927804|1.858846|1.955858|2.166912|4.944267|3.840594|2.964707|3.306332|0.105287|0.091300|0.117503|0.102430|0.300832|0.500000| |2.691678|3.000046|3.764781|6.518240|6.409814|3.965076|7.297661|4.276626|7.255593|7.101677|8.839409|12.296860|17.621614|5.810719|4.335854|4.639250|3.225761|4.795242|5.108753|0.093636|5.090775|9.754795|2.774619|2.587337|2.515971|2.274424|2.127941|2.167829|2.376337|5.462820|2.593879|2.160654|2.289460|0.070851|0.066334|0.080653|0.077502|0.231838|0.198426|0.500000| |2.371329|2.547837|3.004946|5.131768|4.961400|3.350510|6.475814|3.706715|4.898284|5.776553|7.915125|12.533608|17.681402|7.624691|5.380120|5.769940|4.096757|5.908959|6.715081|0.119765|6.949111|12.580598|3.269240|3.068612|3.077834|2.726616|2.463978|2.456359|2.706938|6.188575|2.208339|1.896337|1.965558|0.062107|0.059810|0.072009|0.069535|0.147468|0.127202|0.304932|0.500000| |2.595393|2.914382|3.438576|5.625910|6.086779|4.223080|8.636428|4.426812|6.114295|6.376563|8.251361|12.247607|17.546920|6.218466|5.122919|5.252249|3.441160|5.081923|5.121777|0.091106|4.811936|8.116868|3.164643|3.069645|2.987365|2.719384|2.556219|2.603616|2.839219|6.885556|2.520617|2.124317|2.175667|0.066540|0.065510|0.077761|0.082216|0.216556|0.143264|0.299362|0.300458|0.500000| |2.189258|2.103709|2.150761|3.560297|3.228877|2.514948|4.892673|3.125826|2.493113|3.072314|5.835327|4.569436|2.851207|4.333261|5.764375|12.664196|7.869851|15.139103|6.927743|0.122188|4.112780|5.858601|17.695871|8.914418|6.645814|4.589878|3.996415|4.359792|6.018346|6.905462|1.809109|1.673916|1.636108|0.056237|0.059324|0.068786|0.064366|0.066760|0.063406|0.069381|0.081111|0.076549|0.500000| |2.627389|2.525961|2.539838|4.090012|3.883608|3.148152|6.279957|3.877721|2.926899|3.670821|7.165279|5.271090|3.147600|4.853409|7.191878|12.496234|5.978920|9.448731|6.092661|0.104068|4.090388|5.805404|17.634887|8.867829|5.576103|4.182277|3.978648|4.773922|7.316551|10.293538|2.121959|1.947770|1.877692|0.065701|0.071503|0.083931|0.080925|0.077749|0.072241|0.075892|0.085708|0.085919|0.303107|0.500000| |1.827869|1.831132|1.910322|3.186199|2.922657|2.247390|4.468431|2.734530|2.331119|2.763987|4.844789|4.402385|3.018543|4.050484|4.958822|9.051907|6.451425|12.196147|6.497014|0.118564|3.938751|5.773297|6.984540|8.905659|17.727579|8.932379|5.641647|4.953582|5.654199|5.928710|1.614359|1.483336|1.460144|0.047329|0.049153|0.055808|0.055648|0.065263|0.059528|0.071971|0.090458|0.083581|0.185799|0.140496|0.500000| |1.579361|1.606454|1.653513|2.755137|2.516533|1.956857|3.907284|2.413432|1.971467|2.215507|3.826268|3.429510|2.476027|2.874898|3.322504|5.126309|3.546601|6.511686|4.113335|0.078215|2.736726|4.273013|4.087646|5.637161|8.942164|17.716841|8.904897|5.652739|4.963736|4.426162|1.450133|1.346297|1.314254|0.040950|0.042948|0.047166|0.049599|0.056442|0.050513|0.060456|0.072898|0.071465|0.107745|0.096145|0.215861|0.500000| |1.587274|1.623306|1.631209|2.684270|2.476305|1.980362|3.995297|2.480878|1.881728|2.062993|3.593940|3.076764|2.202615|2.472034|2.885829|4.212067|2.759330|4.921844|3.262995|0.061569|2.264369|3.575143|3.540958|4.930939|5.640754|8.897967|17.718602|8.920353|5.643908|4.178215|1.478966|1.387702|1.331410|0.040789|0.043822|0.046896|0.051987|0.054089|0.047763|0.054504|0.062328|0.065024|0.090915|0.090557|0.124127|0.214649|0.500000| |1.856959|1.886374|1.847551|2.985704|2.807628|2.326508|4.759998|2.951770|2.070364|2.279734|4.065420|3.290158|2.264331|2.621992|3.179051|4.542156|2.806243|4.885287|3.281081|0.060779|2.314790|3.612194|4.091875|5.629885|4.952597|5.647386|8.917762|17.717302|8.911870|4.964067|1.700708|1.604806|1.511096|0.046935|0.052029|0.055066|0.063409|0.058773|0.051733|0.056074|0.062042|0.066849|0.101093|0.113715|0.107535|0.124131|0.214687|0.500000| |2.306638|2.286694|2.232325|3.563402|3.415277|2.873517|5.915931|3.614204|2.503999|2.897191|5.369737|4.126553|2.661335|3.428151|4.528411|6.662451|3.743420|6.322403|4.175367|0.074927|2.920236|4.395417|7.022727|8.908856|5.646792|4.961215|5.651285|8.920407|17.684230|7.487527|1.986939|1.855478|1.747718|0.057410|0.064463|0.070564|0.077953|0.069066|0.061642|0.064987|0.071937|0.076591|0.156885|0.225459|0.124126|0.107664|0.124213|0.215754|0.500000| |3.353726|3.587845|3.836423|5.802679|6.830527|5.896577|14.313395|6.013506|5.417249|7.227768|11.927643|10.435468|5.599378|7.388779|9.421021|8.040764|4.305863|6.188112|5.591359|0.094046|4.755964|6.933292|5.097459|4.616415|3.846958|3.293851|3.216296|3.618788|4.405889|25.987327|2.878995|2.463465|2.400496|0.080909|0.086589|0.106594|0.117773|0.149262|0.117402|0.125311|0.132356|0.163855|0.111616|0.154467|0.100728|0.080376|0.077861|0.092049|0.127672|0.500000| |2.754483|2.833507|2.907754|4.551005|4.767062|4.032510|8.991664|4.601863|3.676348|4.580181|8.092929|6.949126|4.188534|5.919432|9.402234|10.209476|4.883888|7.197636|5.668038|0.095339|4.298723|6.132686|7.625897|7.533126|5.483859|4.457207|4.378714|5.219119|7.171677|26.074864|2.370490|2.112839|2.032941|0.067674|0.073700|0.086263|0.094742|0.102453|0.086128|0.095806|0.109428|0.122397|0.148125|0.228335|0.133012|0.102270|0.100161|0.125015|0.201688|0.314909|0.500000| |5.423992|8.823115|6.889667|10.093866|7.701646|5.612977|7.702809|9.862326|4.085130|3.302333|5.859581|3.739982|2.579729|2.370526|2.303879|2.725414|1.816808|2.921588|2.531126|0.047834|2.084855|3.631791|1.907634|1.805342|1.652006|1.556156|1.579126|1.709158|1.839972|3.449255|17.684340|8.717272|8.725839|0.137628|0.137943|0.123021|0.166845|0.107300|0.108406|0.074423|0.062594|0.073071|0.048817|0.057045|0.044580|0.040506|0.041464|0.047352|0.054326|0.079910|0.065488|0.500000| |4.614263|5.414772|4.040728|6.500627|4.710188|3.639531|5.493055|6.423698|2.759945|2.447251|4.501301|2.877988|1.976281|1.914990|1.907101|2.335503|1.569864|2.574241|2.152977|0.041106|1.721752|2.984468|1.679959|1.597561|1.459747|1.385968|1.420392|1.544557|1.649671|2.839573|8.606602|17.713086|8.566476|0.122695|0.137325|0.102685|0.131077|0.072809|0.074068|0.056008|0.049469|0.055711|0.043646|0.050496|0.039236|0.036109|0.037551|0.043340|0.049135|0.063466|0.055195|0.215966|0.500000| 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