Version2.3 2021-04-02T14:48:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 21-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCOC(=O)c1ccc(cc1)NCC(=O)Nc2ccc(cc2)C(=O)NC[C@H]3CCCO3 C66211159 RHF 6-31G(d) (6D,7F) CCCOC(=O)c1ccc(cc1)NCC(=O)Nc2ccc(cc2)C(=O)NC[C@H]3CCCO3 C01[X(C24H29N3O5)] 177 C1 538 CCCOC(=O)c1ccc(cc1)NCC(=O)Nc1ccc(cc1)C(=O)NC[C@H]1CCCO1 CCCOC(=O)c1ccc(cc1)NCC(=O)Nc1ccc(cc1)C(=O)NC[C@H]1CCCO1 CCCOC(=O)c1ccc(NCC(=O)Nc2ccc(cc2)C(=O)NC[C@H]3CCCO3)cc1 InChIKey=DREOWQAHTPWRDB-OAQYLSRUSA-N InChI=1S/C24H29N3O5/c1-2-13-32-24(30)18-7-9-19(10-8-18)25-16-22(28)27-20-11-5-17(6-12-20)23(29)26-15-21-4-3-14-31-21/h5-12,21,25H,2-4,13-16H2,1H3,(H,26,29)(H,27,28)/t21-/m1/s1 InChI=1/C24H29N3O5/c1-2-13-32-24(30)18-7-9-19(10-8-18)25-16-22(28)27-20-11-5-17(6-12-20)23(29)26-15-21-4-3-14-31-21/h5-12,21,25H,2-4,13-16H2,1H3,(H,26,29)(H,27,28)/t21-/m1/s1/f/h26-27H CCCOC(=O)c1ccc(cc1)NCC(=O)Nc2ccc(cc2)C(=O)NC[C@H]3CCCO3 C01[X(C24H29N3O5)] 177 C01 538 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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 3517.3509 76895.2409 80002.9694 0.99997 -0.00728 0.00023 0.00728 0.99997 0.00392 -0.00026 -0.00392 0.99999 1 0.02462 0.00113 0.00108 0.51310 0.02347 0.02256 10.11 17.04 28.33 36.69 44.92 56.19 60.30 70.85 78.66 86.55 98.58 106.68 117.31 129.74 157.32 174.65 187.76 210.24 226.38 271.98 284.05 317.92 319.58 360.44 362.20 381.86 430.14 442.53 472.88 484.35 515.87 534.84 581.76 624.15 653.69 662.42 667.72 692.64 705.45 787.37 811.39 815.94 825.18 839.68 854.32 875.29 930.93 949.39 977.20 1001.82 1014.07 1041.77 1086.83 1116.34 1118.43 1171.02 1180.63 1234.01 1240.91 1243.15 1311.51 1315.34 1320.95 1350.64 1352.99 1355.56 1364.21 1391.96 1397.12 1400.12 1406.24 1432.44 1442.94 1508.02 1521.22 1560.59 1567.38 1578.32 1587.99 1592.37 1599.39 1603.94 1606.88 1621.97 1624.27 1634.37 1638.25 1731.17 1751.88 1761.59 1787.61 1794.16 1797.32 1822.37 1830.29 1832.83 1862.35 1871.97 1875.17 1879.51 1891.93 1895.35 1920.87 1924.42 1977.31 1980.58 1997.79 2009.37 2009.47 2040.75 2053.15 2075.68 2085.31 2090.74 2103.99 2105.66 2114.47 2125.98 2136.17 2156.89 2191.98 2228.21 2246.02 2254.82 2269.04 2275.41 2282.38 2354.67 2357.98 2366.52 2377.55 2379.76 2380.64 2381.06 2403.75 2412.43 2417.86 2423.50 2448.68 2468.87 2482.96 2550.92 2583.93 2600.49 2614.64 2779.81 2840.07 2842.13 4546.17 4595.42 4597.33 4606.87 4625.34 4629.16 4638.28 4645.01 4661.67 4662.68 4679.29 4697.63 4705.28 4708.76 4722.01 4734.29 4753.30 4762.12 4819.46 4836.83 4864.85 4867.73 4902.73 4907.59 4913.06 4987.12 5542.09 5564.05 5596.23 0.546512 0.576082 0.577027 0.477849 -1462.910841 -1462.881271 -1462.880327 -1462.979505 3.326446D-04 MUNgauss RevisionA2.1 retrievium 02-Apr-2021 DUDE CCCOC(=O)c1ccc(cc1)NCC(=O)Nc2ccc(cc2)C(=O)NC[C@H]3CCCO3 C66211159 RHF 6-31G(d) (6D,10F) C1 439.210721 |X|Y|Z| 44.508750 16.761041 205.130483 53.488309 24 6 7 8 20 3 1 |36.858105| |12.463947|36.858105| |7.552412|12.555794|36.858105| |5.087120|8.029346|13.400678|73.516695| |3.920394|5.264669|8.110552|25.522234|36.858105| |3.741063|4.621638|7.217662|15.301132|15.963709|73.516695| |3.129208|4.055384|5.194322|14.445421|12.866980|14.315127|36.858105| |2.604611|3.178320|3.953067|9.352115|7.699214|11.972321|13.648045|36.858105| |2.242256|2.682301|3.148502|7.124010|5.084109|8.062975|7.906119|13.881225|36.858105| |2.197366|2.650841|2.984013|6.795919|4.446487|6.732337|6.792879|7.904492|13.577629|36.858105| |2.487705|3.102858|3.427353|8.184284|5.031826|7.090417|7.897024|6.882810|7.916705|13.643542|36.858105| |3.016357|3.960286|4.562557|12.292404|7.563373|9.372018|13.736449|7.966920|6.890720|7.903072|13.774683|36.858105| |1.907066|2.243779|2.460130|5.345813|3.367435|5.314639|4.559821|5.216018|7.958453|13.865120|7.848440|5.175318|53.358707| |1.808783|2.115062|2.250368|4.807101|2.894873|4.556689|3.720658|3.916552|5.124164|7.733763|6.531493|4.435612|18.135105|36.858105| |1.582728|1.811921|1.918731|3.980089|2.393484|3.880166|2.937962|3.160354|4.012911|5.126001|4.325146|3.300383|10.764430|12.496309|36.858105| |1.515523|1.721546|1.842594|3.790766|2.315595|3.821794|2.818256|3.139307|4.037936|4.774604|3.835501|3.037832|9.751476|8.003169|15.911519|73.516695| |1.490293|1.692465|1.761249|3.602318|2.119700|3.442182|2.529791|2.637495|3.178273|3.933566|3.608914|2.862982|7.171944|7.900789|14.028558|14.931722|53.358707| |1.343478|1.505489|1.559685|3.136069|1.838690|3.028373|2.141046|2.236423|2.629276|3.085883|2.852950|2.365663|5.302503|5.030972|7.624830|11.530236|18.417943|36.858105| |1.286923|1.433813|1.467153|2.923107|1.689734|2.782520|1.936384|1.984795|2.273488|2.643727|2.535528|2.148642|4.324098|4.010526|5.156176|7.875661|10.866867|13.669098|36.858105| |1.177959|1.299744|1.327445|2.615019|1.509875|2.509968|1.705012|1.751021|1.978440|2.239860|2.147829|1.862704|3.573651|3.141092|3.895326|6.391814|7.080353|7.916384|13.832292|36.858105| |1.124169|1.235206|1.269958|2.492561|1.450536|2.431955|1.632884|1.698284|1.922627|2.136008|2.011627|1.756740|3.411227|2.898490|3.660603|6.390371|6.173189|6.816778|7.922587|13.702254|36.858105| |1.162081|1.281147|1.329534|2.622904|1.542751|2.592734|1.751725|1.849609|2.125916|2.352987|2.162560|1.871694|3.840863|3.229477|4.310832|7.959164|6.986332|7.958110|6.924159|7.986849|13.730249|36.858105| |1.266716|1.409454|1.470717|2.935740|1.737469|2.898934|2.007289|2.134335|2.509120|2.838651|2.561487|2.163802|4.830542|4.202417|6.266868|11.640233|10.510833|13.713225|7.927154|6.860594|7.864789|13.751072|36.858105| |1.033904|1.126971|1.154873|2.245334|1.302165|2.197027|1.447264|1.500456|1.674136|1.829762|1.736753|1.543536|2.853176|2.359965|2.845367|5.033900|4.551058|4.437097|5.073463|7.698185|12.700126|7.473373|4.986888|36.858105| |1.007284|1.094788|1.115103|2.159382|1.244043|2.096888|1.374264|1.412332|1.561221|1.707084|1.641996|1.469799|2.626237|2.175662|2.550829|4.435487|4.081325|3.815834|4.568707|6.802682|8.078975|5.285606|3.999056|15.820153|73.516695| |0.990176|1.075454|1.106819|2.144362|1.249582|2.122245|1.383509|1.445115|1.609844|1.734679|1.631866|1.459791|2.693414|2.175365|2.610386|4.754497|4.006840|3.751933|3.958265|5.211055|7.846860|6.547691|4.445768|14.079058|15.099486|53.358707| |0.921448|0.994857|1.021130|1.964696|1.141421|1.946658|1.252167|1.303342|1.436235|1.533278|1.452406|1.314424|2.342893|1.867728|2.178978|3.959543|3.281984|2.929986|3.104854|3.898105|5.030854|4.377314|3.324995|7.799360|12.245582|17.935075|36.858105| |0.890557|0.958779|0.988157|1.895805|1.106141|1.897495|1.209390|1.266596|1.392855|1.469275|1.382521|1.258046|2.234157|1.750892|2.032042|3.762821|2.978404|2.593151|2.640000|3.135103|3.951981|3.799000|2.998174|5.170309|8.087449|10.695494|12.535679|36.858105| |0.899009|0.968141|0.999218|1.917615|1.120460|1.923567|1.225452|1.285696|1.414628|1.489341|1.398396|1.272722|2.263872|1.772346|2.061510|3.842190|3.003333|2.610433|2.623945|3.083941|3.907563|3.863374|3.054044|4.948681|7.729368|9.634559|8.928869|17.560036|0.500000| |0.831473|0.890705|0.915795|1.746974|1.016432|1.749080|1.103045|1.151103|1.254687|1.315615|1.245602|1.143442|1.976871|1.537275|1.749308|3.219880|2.542528|2.157550|2.210621|2.568620|3.055262|2.918244|2.419821|3.827903|6.452849|6.807252|7.446341|12.370561|0.242235|36.858105| |0.821747|0.879561|0.905969|1.726862|1.006617|1.735933|1.091436|1.141969|1.244330|1.299349|1.226705|1.127734|1.950849|1.504785|1.706536|3.153250|2.459926|2.065887|2.096406|2.392574|2.806641|2.732528|2.311974|3.360931|5.569463|5.855333|5.661559|7.912224|0.162848|12.433346|36.858105| |0.860702|0.923985|0.956542|1.829757|1.072554|1.851435|1.168533|1.231885|1.351527|1.407759|1.315811|1.204096|2.129934|1.634406|1.876475|3.520599|2.680711|2.261657|2.240889|2.531355|3.043285|3.092759|2.601142|3.524148|5.554936|6.365081|5.502251|8.182946|0.177005|8.058415|12.508833|36.858105| |0.907995|0.978910|1.013363|1.947836|1.142068|1.962872|1.252195|1.320399|1.459049|1.532797|1.429424|1.297606|2.343567|1.819809|2.127181|3.995094|3.079485|2.669791|2.647393|3.066948|3.879424|3.947891|3.151402|4.663244|6.967375|9.472306|7.996327|13.436595|0.259645|8.051340|8.201223|13.539756|73.516695| |17.540235|8.764284|6.830159|8.295725|3.760123|6.579612|2.993588|2.534927|2.179650|2.115269|2.362062|2.838392|2.507037|1.743699|1.535907|2.629573|1.965075|1.306456|1.249256|1.146943|1.098712|1.137788|1.237949|1.012435|1.753225|1.322216|0.905066|0.876989|0.024646|0.819288|0.808598|0.847116|1.588019|0.500000| |17.540279|8.764339|6.830187|8.295784|3.760292|6.579835|2.993747|2.535118|2.179736|2.115248|2.362006|2.838506|2.508025|1.736761|1.527765|2.612119|1.955943|1.299240|1.243673|1.141185|1.091957|1.129699|1.229243|1.006124|1.740564|1.315455|0.900774|0.872097|0.024416|0.815592|0.808459|0.847175|1.584616|0.301564|0.500000| |17.563933|8.795742|5.497475|7.470700|3.317839|5.562545|2.775647|2.337057|2.055565|2.045619|2.322212|2.755057|2.448125|1.729141|1.520051|2.576565|1.966072|1.307052|1.260785|1.156488|1.100249|1.131392|1.228769|1.014460|1.763395|1.319686|0.904026|0.871853|0.024427|0.815376|0.805051|0.840654|1.576285|0.301930|0.301931|0.500000| |8.829299|17.543434|8.931794|13.075581|4.943452|7.522391|4.015945|3.135575|2.687279|2.702990|3.212353|4.078987|3.121211|2.188983|1.867877|3.137447|2.382743|1.553789|1.482575|1.340919|1.270299|1.315369|1.448769|1.157176|2.002169|1.497649|1.016453|0.977591|0.027473|0.906750|0.892187|0.936342|1.768647|0.210156|0.172585|0.212074|0.500000| |8.829266|17.543565|8.931900|13.075848|4.943851|7.522754|4.016335|3.135941|2.687444|2.702949|3.212214|4.079323|3.123108|2.175382|1.853373|3.108096|2.366609|1.541762|1.473322|1.331795|1.259953|1.302988|1.434949|1.147834|1.983484|1.487902|1.010420|0.970868|0.027156|0.901777|0.892002|0.936420|1.763977|0.172584|0.210157|0.212073|0.303344|0.500000| |6.830739|8.806784|17.605166|16.526962|7.263564|12.977008|4.766448|3.806942|3.033124|2.827934|3.165146|4.087857|3.203175|2.136185|1.838293|3.157982|2.296133|1.500953|1.411615|1.281736|1.230228|1.288861|1.421843|1.121614|1.922924|1.468530|0.997400|0.967244|0.027115|0.898253|0.891830|0.942190|1.768698|0.167991|0.202138|0.139913|0.173783|0.212165|0.500000| |6.830690|8.806737|17.605012|16.526788|7.262454|12.975450|4.765853|3.806324|3.032910|2.828000|3.165299|4.087552|3.201139|2.149103|1.852488|3.188879|2.310906|1.512077|1.419772|1.289888|1.239882|1.300876|1.435324|1.130351|1.939984|1.477928|1.003219|0.973911|0.027431|0.903183|0.892018|0.942112|1.773421|0.202136|0.167990|0.139913|0.212162|0.173784|0.302544|0.500000| |2.557628|3.040877|3.866369|8.571307|7.194025|13.459981|8.934362|17.745889|8.965224|5.629257|4.959362|5.668782|5.741042|3.281168|2.775641|5.006715|3.196458|2.034941|1.814803|1.621593|1.586835|1.728954|1.971540|1.414624|2.367719|1.868160|1.245024|1.217863|0.034368|1.111426|1.105232|1.192977|2.260952|0.070013|0.070018|0.063213|0.082049|0.082058|0.106406|0.106389|0.500000| |2.020639|2.359282|2.743796|5.933962|4.140543|6.977193|5.630078|8.956714|17.708727|8.878496|5.634897|4.960520|9.931801|4.740051|4.018651|7.620894|4.273898|2.646369|2.259670|1.983727|1.957061|2.194364|2.591296|1.705751|2.806770|2.253576|1.475090|1.441049|0.040720|1.295130|1.288263|1.409356|2.702304|0.054953|0.054960|0.051681|0.065404|0.065414|0.074484|0.074469|0.215837|0.500000| |2.372900|2.930621|3.098939|7.115838|4.104965|5.933741|5.644044|4.959476|5.622753|8.855672|17.745096|8.970343|9.644233|7.269754|4.602341|6.871217|5.436178|3.086009|2.779317|2.315431|2.128069|2.260390|2.686368|1.824770|3.081714|2.307124|1.503553|1.418124|0.039763|1.275299|1.252026|1.337503|2.594169|0.062281|0.062289|0.062620|0.085410|0.085432|0.079356|0.079339|0.107674|0.123633|0.500000| |3.393390|4.662614|5.065152|13.933854|6.955906|8.620824|8.934264|5.658136|4.964033|5.640440|8.967132|17.753519|5.702128|3.862821|2.954569|4.788347|3.610594|2.219227|2.055411|1.790286|1.676288|1.763694|2.016278|1.482175|2.528502|1.900948|1.263598|1.205582|0.033834|1.100211|1.083512|1.150133|2.199774|0.086934|0.086941|0.086768|0.137003|0.137029|0.121417|0.121400|0.124508|0.107700|0.217827|0.500000| |1.784330|2.070124|2.282324|4.861543|3.097612|5.037062|4.052600|4.873436|7.482894|9.385064|5.789565|4.296650|26.024979|9.317647|7.898197|15.511302|6.905797|3.922433|3.123367|2.623524|2.566301|2.962247|3.755471|2.146173|3.475030|2.790426|1.777033|1.709908|0.048316|1.506098|1.488423|1.639762|3.212086|0.048233|0.048093|0.046692|0.058545|0.058297|0.061084|0.061371|0.114945|0.225952|0.144762|0.098491|0.500000| |1.864105|2.188846|2.309721|4.943716|2.933430|4.576982|3.740176|3.806099|4.752769|6.946149|6.614054|4.567698|12.317025|17.455135|8.969502|11.354481|9.456564|4.682379|3.880485|3.060741|2.799973|3.068705|3.899614|2.299207|3.813718|2.862764|1.815491|1.699584|0.048091|1.496275|1.452133|1.566307|3.102376|0.050124|0.049213|0.049637|0.063920|0.062072|0.059999|0.061667|0.088551|0.119265|0.215563|0.112839|0.195707|0.500000| |1.830750|2.145351|2.251995|4.802723|2.833671|4.425677|3.590719|3.639310|4.529845|6.639473|6.400695|4.406105|12.443017|17.530891|8.877022|10.751718|10.040846|4.808231|4.054545|3.146956|2.832316|3.063170|3.878886|2.319450|3.836995|2.890552|1.832973|1.704331|0.047507|1.504901|1.479307|1.596086|3.146175|0.048560|0.048945|0.048886|0.061435|0.062217|0.059633|0.058943|0.084997|0.114344|0.218342|0.109956|0.185406|0.302050|0.500000| |1.541759|1.758183|1.811007|3.712993|2.154570|3.464176|2.566138|2.609862|3.087655|3.893452|3.762002|2.973553|6.776515|7.757335|9.494790|10.885450|26.055468|9.361108|7.697597|4.948486|4.082112|4.301485|5.750516|3.110135|5.108305|3.686306|2.259764|2.036989|0.056790|1.761239|1.703480|1.832125|3.706928|0.041298|0.041170|0.041692|0.050716|0.050480|0.047999|0.048203|0.064081|0.082607|0.120761|0.077806|0.125981|0.201515|0.230895|0.500000| |1.333807|1.490535|1.513150|3.019773|1.728735|2.826014|1.979426|1.998053|2.268930|2.672670|2.632059|2.228763|4.298154|4.065486|4.835828|7.090084|10.030079|8.885080|17.693225|8.961698|5.642917|4.976612|5.636945|4.141113|7.033953|4.513481|2.720359|2.332856|0.064218|2.000196|1.905615|2.010387|4.136805|0.035830|0.035721|0.036432|0.042937|0.042750|0.040328|0.040485|0.050441|0.061672|0.081877|0.059883|0.083907|0.111240|0.119050|0.236745|0.500000| |1.139564|1.252086|1.270178|2.487630|1.425971|2.371746|1.595919|1.624457|1.812510|2.041415|1.987213|1.744318|3.190596|2.771882|3.279091|5.367934|5.740642|5.635483|8.937860|17.756923|8.952403|5.676977|4.948740|7.225388|13.607621|6.579449|3.847606|3.024938|0.081740|2.537199|2.349134|2.421191|5.136501|0.030799|0.030663|0.031205|0.035904|0.035690|0.034075|0.034262|0.041904|0.050188|0.059680|0.047011|0.064487|0.075876|0.078286|0.116946|0.215889|0.500000| |1.115823|1.224691|1.275459|2.504055|1.478979|2.504368|1.669150|1.775272|2.031594|2.205366|2.012638|1.761123|3.556601|2.890374|3.754346|7.243037|5.669354|5.677906|4.979961|5.657327|8.891023|17.727448|9.018500|6.834516|8.590814|9.806059|4.766501|4.375574|0.126597|3.235662|3.018956|3.541214|8.339883|0.030436|0.030193|0.030131|0.034846|0.034485|0.034437|0.034798|0.046527|0.058889|0.057671|0.046001|0.077355|0.076392|0.075533|0.098478|0.107950|0.124386|0.500000| |1.293457|1.441516|1.518387|3.040749|1.820472|3.050807|2.117272|2.292984|2.738915|3.060002|2.679029|2.255300|5.309623|4.429661|6.839877|15.041501|9.516632|8.905807|5.642713|4.954639|5.626441|8.928219|17.833198|4.069945|5.944760|5.256906|3.001252|2.818006|0.080534|2.299361|2.220024|2.534190|5.369282|0.035192|0.034912|0.034682|0.041062|0.040623|0.040835|0.041283|0.059002|0.080166|0.076515|0.057627|0.119731|0.112019|0.109117|0.143145|0.123953|0.107608|0.218200|0.500000| |1.006215|1.094434|1.131406|2.196568|1.286457|2.188509|1.429093|1.503358|1.684577|1.809165|1.684752|1.502339|2.830320|2.266915|2.755575|5.113412|4.169057|3.903636|3.927671|4.908291|7.397594|7.255306|4.849600|9.375206|10.913450|26.071988|9.172274|7.387310|0.184229|4.737550|4.369502|5.162179|14.413482|0.027411|0.027329|0.027299|0.031026|0.030908|0.030702|0.030818|0.039709|0.048467|0.048359|0.039710|0.060382|0.060142|0.061223|0.077001|0.090575|0.121285|0.245129|0.119433|0.500000| |0.908642|0.979634|1.002216|1.924600|1.114091|1.898373|1.218663|1.262242|1.384657|1.480185|1.411822|1.281736|2.247900|1.799229|2.078637|3.742597|3.143059|2.783901|3.002479|3.786120|4.686397|3.968315|3.085458|7.314369|13.516641|12.578103|17.632760|8.868814|0.217251|6.609950|4.756120|4.401343|10.201697|0.024817|0.024628|0.024811|0.027872|0.027608|0.027133|0.027385|0.033478|0.039320|0.040708|0.034361|0.047125|0.049084|0.049056|0.060723|0.074058|0.107059|0.116461|0.077148|0.181199|0.500000| |0.905470|0.976359|1.000199|1.921439|1.113972|1.899647|1.219472|1.265928|1.390979|1.485197|1.412279|1.280974|2.261690|1.799899|2.080159|3.751712|3.136517|2.766644|2.968488|3.695340|4.524263|3.893318|3.061802|6.586285|11.050470|12.364822|17.508814|8.871420|0.174447|7.003455|6.023176|5.447598|12.531759|0.024657|0.024631|0.024706|0.027653|0.027617|0.027197|0.027231|0.033598|0.039595|0.040668|0.034287|0.047417|0.048367|0.049557|0.060564|0.073383|0.103779|0.113788|0.076841|0.206099|0.302232|0.500000| 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