Version2.1 2020-12-27T18:57:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)[C@@H](N(C2=O)Cc3ccc4c(c3)OCO4)Nc5ccc(cc5)C(=O)NC6CC6 C35326438 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)[C@@H](N(C2=O)Cc3ccc4c(c3)OCO4)Nc5ccc(cc5)C(=O)NC6CC6 C01[X(C26H23N3O4)] 162 C1 541 O=C1N(Cc2ccc3c(c2)OCO3)[C@H](c2c1cccc2)Nc1ccc(cc1)C(=O)NC1CC1 O=C1N(Cc2ccc3c(c2)OCO3)[C@H](c2c1cccc2)Nc1ccc(cc1)C(=O)NC1CC1 O=C(NC1CC1)c2ccc(N[C@@H]3N(Cc4ccc5OCOc5c4)C(=O)c6ccccc36)cc2 InChIKey=RJQPIXAYFKKCQK-XMMPIXPASA-N InChI=1S/C26H23N3O4/c30-25(28-19-10-11-19)17-6-8-18(9-7-17)27-24-20-3-1-2-4-21(20)26(31)29(24)14-16-5-12-22-23(13-16)33-15-32-22/h1-9,12-13,19,24,27H,10-11,14-15H2,(H,28,30)/t24-/m1/s1 InChI=1/C26H23N3O4/c30-25(28-19-10-11-19)17-6-8-18(9-7-17)27-24-20-3-1-2-4-21(20)26(31)29(24)14-16-5-12-22-23(13-16)33-15-32-22/h1-9,12-13,19,24,27H,10-11,14-15H2,(H,28,30)/t24-/m1/s1/f/h28H c1ccc2c(c1)[C@@H](N(C2=O)Cc3ccc4c(c3)OCO4)Nc5ccc(cc5)C(=O)NC6CC6 C01[X(C26H23N3O4)] 162 C01 541 O=C1N(Cc2ccc3c(c2)OCO3)[C@H](c2c1cccc2)Nc1ccc(cc1)C(=O)NC1CC1 O=C1N(C[C]2[CH][CH][C]3[C]([CH]2)OCO3)[C@H]([C]2[C]1[CH][CH][CH][CH]2)N[C]1[CH][CH][C]([CH][CH]1)C(=O)NC1CC1 O=C(NC1CC1)[C]2[CH][CH][C]([CH][CH]2)N[C@H]3[C]4[CH][CH][CH][CH][C]4C(=O)N3C[C]5[CH][CH][C]6OCO[C]6[CH]5 InChIKey=RJQPIXAYFKKCQK-XMMPIXPASA-N InChI=1S/C26H23N3O4/c30-25(28-19-10-11-19)17-6-8-18(9-7-17)27-24-20-3-1-2-4-21(20)26(31)29(24)14-16-5-12-22-23(13-16)33-15-32-22/h1-9,12-13,19,24,27H,10-11,14-15H2,(H,28,30)/t24-/m1/s1 InChI=1/C26H23N3O4/c30-25(28-19-10-11-19)17-6-8-18(9-7-17)27-24-20-3-1-2-4-21(20)26(31)29(24)14-16-5-12-22-23(13-16)33-15-32-22/h1-9,12-13,19,24,27H,10-11,14-15H2,(H,28,30)/t24-/m1/s1/f/h28H 3192.2082396126 -1460.7669053 1-A 17919.1418 116 425 541 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1763.25 1776.48 1795.70 1807.38 1822.80 1856.98 1870.61 1883.52 1885.80 1891.19 1893.62 1898.95 1908.29 1930.71 1944.54 1950.40 2001.74 2007.95 2044.80 2053.99 2067.47 2091.32 2102.41 2125.08 2158.61 2197.62 2215.22 2256.82 2265.03 2279.55 2314.51 2325.19 2354.87 2359.25 2370.91 2396.51 2406.51 2418.06 2433.21 2463.47 2463.94 2559.17 2587.63 2605.85 2609.70 2617.72 2628.63 2789.83 2833.51 4665.90 4687.14 4733.54 4760.65 4768.66 4785.25 4798.59 4800.20 4828.39 4840.27 4845.25 4862.14 4869.61 4874.42 4878.34 4886.40 4891.72 4892.57 4897.40 4908.94 4911.34 5495.63 5629.47 0.482259 0.508280 0.509225 0.419985 -1460.284646 -1460.258625 -1460.257681 -1460.346920 2.993091D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE c1ccc2c(c1)[C@@H](N(C2=O)Cc3ccc4c(c3)OCO4)Nc5ccc(cc5)C(=O)NC6CC6 C35326438 RHF 6-31G(d) (6D,10F) C1 441.168856 |X|Y|Z| 108.961082 71.420679 30.751936 62.085371 31 6 7 8 26 3 2 |36.858105| |13.668394|36.858105| |7.898435|13.764494|36.858105| 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|2.395140|2.190026|2.294143|2.707247|3.118006|2.871014|3.918056|0.106964|4.800171|2.853528|4.499268|3.708620|3.351810|2.707637|2.429584|2.564094|3.085918|3.702814|5.284788|2.438035|4.070947|7.052599|7.895154|13.824566|36.858105| |2.286057|2.079758|2.163299|2.537750|2.935633|2.736481|3.677288|0.106533|4.449975|2.659187|4.208300|3.470768|3.359208|2.735097|2.524007|2.747000|3.377038|3.920093|6.015722|2.718919|4.428113|6.163967|6.772123|7.898586|13.691772|36.858105| |2.537798|2.276864|2.363706|2.813264|3.347200|3.111805|4.320988|0.133422|4.981794|2.919589|4.532896|3.810723|3.837726|3.103931|2.876146|3.165070|3.950027|4.581641|6.967545|3.080470|5.049046|7.012243|7.908886|6.916948|7.998612|13.716433|36.858105| |3.091069|2.725601|2.850180|3.520746|4.420315|3.988294|6.226533|0.199578|6.488066|3.618073|5.392686|4.690672|4.549920|3.592396|3.197397|3.392323|4.155948|5.102820|6.798459|3.043162|5.216117|10.620437|13.667383|7.953071|6.894328|7.876508|13.775496|36.858105| |1.944593|1.788666|1.849274|2.117796|2.386784|2.261100|2.859628|0.082774|3.575422|2.214469|3.587965|2.810613|2.788058|2.348052|2.226556|2.451488|2.963408|3.261323|5.526055|2.559069|4.078373|4.546745|4.419856|5.068608|7.699213|12.711454|7.457862|4.988180|36.858105| |1.817076|1.679043|1.728907|1.956255|2.180875|2.084118|2.552964|0.072325|3.228302|2.035779|3.326934|2.515043|2.447478|2.091920|1.979249|2.146053|2.533133|2.777624|4.675299|2.224958|3.587757|4.074556|3.804196|4.560349|6.786214|8.082700|5.288427|4.006073|15.847616|73.516695| |1.825465|1.687665|1.744913|1.986013|2.218480|2.104533|2.634586|0.078038|3.328272|2.081338|3.401133|2.640789|2.729061|2.334976|2.273155|2.566268|3.118853|3.280284|6.115012|2.826912|4.372466|4.004057|3.735634|3.957526|5.218298|7.838077|6.494471|4.428008|14.044263|15.109733|53.358707| |1.610559|1.499529|1.543100|1.728715|1.902939|1.823384|2.200136|0.064614|2.818846|1.803615|2.986235|2.224442|2.303696|2.023846|1.998526|2.247018|2.649734|2.709323|5.263180|2.540423|3.919376|3.284627|2.925348|3.101633|3.892859|5.040628|4.390459|3.332668|7.802286|12.218108|18.143750|36.858105| |1.495758|1.407087|1.455276|1.622395|1.761025|1.677802|2.023777|0.059691|2.642467|1.706457|2.858337|2.111323|2.234382|1.991729|2.004973|2.287645|2.679640|2.649875|5.509173|2.713731|4.083875|2.941998|2.551126|2.648729|3.169198|3.899528|3.612248|2.887334|5.155693|8.251603|10.352049|12.732943|36.858105| |1.481370|1.395759|1.445303|1.610951|1.744928|1.660198|2.005348|0.058100|2.629881|1.697805|2.847366|2.102605|2.165970|1.912741|1.889195|2.113691|2.471503|2.524970|4.889572|2.397374|3.697160|2.971915|2.592785|2.802038|3.461462|4.119710|3.536009|2.836275|5.866688|10.437401|10.273946|12.778741|12.712280|36.858105| |17.715318|8.918711|5.638984|5.003040|5.688851|8.935177|4.022681|0.104333|4.602520|3.612573|5.474654|2.697975|2.483637|2.440611|2.195839|2.042362|2.065571|2.255471|3.322740|1.735579|3.272468|5.012002|3.006191|2.590881|2.230624|2.144785|2.367120|2.819283|1.848273|3.089097|2.367808|1.547294|1.435100|1.420547|0.500000| |8.909490|17.722281|8.921773|5.688256|4.974137|5.621635|3.577038|0.090594|4.614779|4.046058|6.508350|2.711424|2.469061|2.516858|2.236940|2.012442|1.986386|2.164504|3.148962|1.669011|3.203371|4.251595|2.557663|2.263204|1.957628|1.865728|2.022502|2.367956|1.628363|2.736151|2.100483|1.384710|1.304714|1.294677|0.216207|0.500000| |5.609727|8.846664|17.734253|8.902188|5.629898|4.895345|4.231031|0.103104|6.268539|6.618731|11.483930|3.566796|3.126824|3.264208|2.755737|2.377495|2.321425|2.584855|3.565958|1.882643|3.673040|4.708575|2.781069|2.459399|2.098897|1.980143|2.137996|2.522990|1.714979|2.865398|2.213227|1.449535|1.377273|1.369400|0.123696|0.212681|0.500000| |8.872767|5.603731|4.894624|5.640162|8.872271|17.726157|6.536541|0.170860|6.151251|4.260816|6.015841|3.481415|3.168160|2.944189|2.596940|2.471086|2.596086|2.925579|4.141111|2.089547|3.882355|8.437198|4.735006|3.712567|3.062875|2.954649|3.409125|4.405489|2.423514|3.956015|3.056360|1.935132|1.761006|1.739946|0.214422|0.123739|0.106557|0.500000| |2.912658|3.020949|3.725662|4.819676|4.414239|3.348612|5.603073|0.139190|12.722674|7.526930|13.746790|17.634170|8.877170|6.832897|4.623068|4.020304|4.336284|5.855735|6.005539|2.925041|5.569963|6.478549|4.261142|3.849701|3.239052|2.997794|3.180893|3.737849|2.509101|4.072476|3.218507|2.033115|1.948974|1.954784|0.069723|0.073182|0.100483|0.084784|0.500000| |2.945231|2.885931|3.368260|4.414205|4.628164|3.561423|6.855957|0.171904|12.530823|5.846921|9.033751|17.596682|8.886616|5.598884|4.165207|4.008319|4.816663|7.342270|6.790466|3.104026|5.621470|9.036128|6.526477|5.748806|4.576773|4.126960|4.395130|5.365250|3.242584|5.131606|4.044226|2.457030|2.299315|2.323729|0.071255|0.069379|0.086733|0.094233|0.303309|0.500000| |2.953646|3.125169|3.847586|4.705853|4.181286|3.286787|4.733579|0.135783|8.658830|6.457756|12.334733|7.054783|8.947649|17.727362|8.918743|5.717021|5.013685|5.629482|6.586093|3.451611|7.401470|4.949830|3.282289|2.826359|2.501331|2.477237|2.765777|3.218642|2.136429|3.432950|2.860907|1.839998|1.802876|1.747367|0.070933|0.076519|0.105690|0.082298|0.196847|0.141516|0.500000| |2.347885|2.411952|2.741252|3.102149|2.973205|2.560162|3.278669|0.100501|5.034496|3.593926|6.528591|4.068516|5.587526|8.809819|17.744653|8.923852|5.644625|4.887678|7.760528|4.654541|12.138105|3.705819|2.622008|2.300511|2.143278|2.216890|2.497585|2.752175|1.983505|3.169724|2.759781|1.810162|1.824054|1.718888|0.058771|0.061116|0.075137|0.066973|0.108857|0.095777|0.213268|0.500000| |2.456506|2.352051|2.612853|3.213937|3.493482|2.930383|4.784619|0.147879|6.870608|3.795019|6.118078|6.923365|8.793062|5.607898|4.887829|5.643746|8.945447|17.744692|12.201996|4.666883|7.771441|6.330068|5.480246|4.788516|4.568601|4.900579|5.656032|6.041692|3.938578|5.821207|5.300586|3.101381|2.974945|2.873873|0.061423|0.057815|0.067628|0.081293|0.149871|0.223236|0.123566|0.106452|0.500000| |1.720187|1.688623|1.825311|2.055511|2.113744|1.907703|2.439023|0.074848|3.472843|2.289397|3.994241|2.962504|3.789845|3.801568|4.679868|6.740700|6.740489|4.681208|16.562678|17.579328|16.568323|3.104174|2.439064|2.264400|2.296286|2.528934|2.775607|2.713225|2.425008|3.800491|3.642180|2.452991|2.671526|2.375914|0.044501|0.043283|0.049071|0.052757|0.077252|0.080619|0.088270|0.116312|0.116588|0.500000| |1.804076|1.743262|1.854680|2.085113|2.191642|2.012228|2.513586|0.079305|3.435092|2.257275|3.849611|2.811297|3.562641|3.572163|4.391456|6.284487|6.281159|4.392094|16.592746|17.670204|16.602656|3.190848|2.520377|2.287272|2.323755|2.627911|2.996653|2.915082|2.511699|3.881267|3.844052|2.574736|2.776745|2.397991|0.046984|0.044613|0.049246|0.056415|0.071400|0.076479|0.083491|0.110451|0.110756|0.297110|0.500000| |4.223920|3.803710|4.159742|5.518010|7.044152|5.619273|9.346464|0.182079|9.809985|5.509051|7.593329|5.594251|4.170890|3.426734|2.818585|2.705833|3.025528|3.780063|4.697089|2.263368|4.097365|25.982957|9.463617|7.628339|4.921768|4.070544|4.309231|5.792620|3.103057|5.091395|3.681088|2.257344|2.026398|2.076490|0.100334|0.088031|0.098898|0.152595|0.131701|0.174012|0.094259|0.069695|0.112763|0.058363|0.059010|0.500000| |2.842953|2.619620|2.790576|3.361669|3.863032|3.443481|4.847180|0.118348|6.013811|3.551444|5.479201|4.364917|3.516874|2.846299|2.445878|2.458995|2.849338|3.518705|4.632834|2.197277|3.818693|9.872188|8.891922|17.700617|8.954726|5.632989|4.973488|5.648177|4.140002|7.022030|4.518014|2.716988|2.360798|2.523910|0.071919|0.064105|0.070298|0.098893|0.107583|0.152319|0.075728|0.060375|0.113590|0.057688|0.057459|0.232076|0.500000| |2.168420|2.005535|2.096348|2.427728|2.727941|2.537281|3.298476|0.088924|4.177053|2.560447|4.118009|3.243888|2.928700|2.417386|2.186953|2.298704|2.721051|3.193270|4.713221|2.217136|3.694939|5.714069|5.627905|8.943419|17.751948|8.959343|5.682878|4.965938|7.237485|13.561175|6.604269|3.837392|3.115848|3.558945|0.056540|0.050344|0.053879|0.074452|0.081427|0.109391|0.062697|0.054176|0.106882|0.058898|0.058805|0.116178|0.215956|0.500000| |2.375952|2.135857|2.200114|2.576165|3.026793|2.864206|3.761894|0.119448|4.404771|2.652943|4.170876|3.368925|3.557888|2.975675|2.855619|3.222101|4.000245|4.333614|7.434247|3.296352|5.289963|5.701216|5.658774|4.975951|5.657186|8.870667|17.717741|9.030501|6.798038|8.585142|9.625972|4.781694|3.971690|3.674238|0.062200|0.053142|0.055577|0.087267|0.079322|0.103721|0.073155|0.069324|0.142080|0.081331|0.091512|0.098804|0.107891|0.124351|0.500000| |3.346614|2.911256|3.021702|3.743970|4.820036|4.395024|6.672970|0.248086|6.621176|3.753496|5.533130|4.592059|4.711374|3.852280|3.475337|3.672703|4.387771|5.176157|7.075257|3.212696|5.629687|9.614197|8.863575|5.640781|4.967072|5.637986|8.976646|17.751634|4.075514|5.961740|5.239989|3.013717|2.684442|2.572532|0.084506|0.069797|0.073543|0.136466|0.101280|0.135399|0.095334|0.083110|0.156304|0.077805|0.086335|0.144110|0.123827|0.107819|0.220213|0.500000| |1.901754|1.756806|1.822252|2.086950|2.339753|2.205729|2.809809|0.085122|3.537448|2.194886|3.574080|2.824892|3.003248|2.559839|2.518371|2.902639|3.603751|3.723041|7.268496|3.266194|4.959081|4.184008|3.904368|3.924500|4.898587|7.433338|7.358647|4.887005|9.347315|10.863804|26.134658|9.128041|6.997544|6.004154|0.050137|0.044465|0.047068|0.065322|0.069393|0.087515|0.063126|0.061857|0.123180|0.084288|0.091238|0.077056|0.090436|0.120737|0.251452|0.120678|0.500000| |1.572721|1.457041|1.485970|1.652192|1.824416|1.772124|2.078523|0.060894|2.636567|1.702492|2.814145|2.044360|2.101807|1.867411|1.844612|2.051257|2.374191|2.423616|4.655479|2.291361|3.590838|3.110122|2.736411|2.887539|3.566005|4.498547|3.998531|3.102492|6.590846|11.212169|12.255955|17.701879|8.627858|8.667321|0.042291|0.037506|0.038718|0.052603|0.052042|0.062185|0.047564|0.046797|0.075791|0.061196|0.065112|0.059550|0.070893|0.098223|0.121600|0.078852|0.190999|0.500000| |1.406998|1.324576|1.362938|1.506808|1.630139|1.565909|1.847420|0.054494|2.409768|1.573775|2.644794|1.905565|2.019888|1.829724|1.857576|2.109257|2.417497|2.359449|4.963605|2.520396|3.818914|2.663095|2.269154|2.332240|2.727912|3.276804|3.111958|2.556458|4.142796|6.850087|7.653611|8.603449|17.713357|8.550594|0.037700|0.034282|0.035907|0.045671|0.049140|0.056942|0.046287|0.047428|0.072050|0.069110|0.072801|0.051089|0.058372|0.074653|0.095656|0.067186|0.148759|0.212139|0.500000| |1.537093|1.451997|1.512148|1.694634|1.832843|1.728717|2.125815|0.063185|2.801623|1.799940|3.022060|2.272400|2.452219|2.178991|2.214011|2.575257|3.066244|2.977093|6.520840|3.165818|4.628761|3.051057|2.642955|2.703404|3.184006|3.924832|3.749970|3.018931|4.875301|7.482216|9.668255|8.609002|17.697291|8.603724|0.040738|0.037305|0.039808|0.050107|0.058110|0.068594|0.054184|0.055553|0.093013|0.087071|0.089731|0.058033|0.066656|0.085405|0.115370|0.078505|0.206174|0.171396|0.292795|0.500000| |1.512496|1.432393|1.494585|1.674230|1.804401|1.698449|2.092500|0.060198|2.778802|1.784231|3.002052|2.255810|2.309132|2.016704|1.975296|2.206890|2.607791|2.704002|5.108647|2.472993|3.815749|3.110906|2.725551|2.999184|3.740335|4.333989|3.618032|2.927964|6.022038|10.778171|9.598169|8.663291|8.600616|17.735963|0.040058|0.036825|0.039422|0.049119|0.058474|0.070070|0.051081|0.049641|0.086750|0.068667|0.067455|0.060718|0.075362|0.108633|0.101084|0.072845|0.159811|0.172520|0.170554|0.211568|0.500000| |1.386768|1.308573|1.349021|1.491221|1.608510|1.541738|1.823631|0.052473|2.393384|1.562159|2.629837|1.894500|1.935570|1.728420|1.707316|1.888978|2.169170|2.213395|4.239884|2.121836|3.316374|2.700583|2.318929|2.514121|3.054924|3.501384|3.029848|2.496739|4.779861|9.132791|7.600760|8.633387|8.562722|17.720554|0.037123|0.033882|0.035599|0.044869|0.049338|0.057752|0.044263|0.043528|0.068936|0.058656|0.059164|0.052871|0.063976|0.088838|0.086799|0.063419|0.127788|0.213604|0.208656|0.170806|0.292549|0.500000| 1458.967668 -9799.841571 3884.379729 -196.481266 -4652.975440 3192.208469 -1460.766971 2.001233 41231DEFFFFFFFFC 44E67E53775A7C04 4468D203D3260D42 42A3238AE93E8006 B807AF03C46E22E6 44F27E2C8FFF3181