Version2.2 2021-02-05T05:04:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)Nc3cc(ccc3Cl)[N+](=O)[O-] C10744787 RHF 6-31G(d) (6D,7F) C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)Nc3cc(ccc3Cl)[N+](=O)[O-] C01[X(C20H23Cl1N4O7)] 159 C1 530 O=C(CN1C(=O)N[C@@]2(C1=O)CCCC[C@@H]2C)O[C@H](C(=O)Nc1cc(ccc1Cl)[N+](=O)[O-])C O=C(CN1C(=O)N[C@@]2(C1=O)CCCC[C@@H]2C)O[C@H](C(=O)Nc1cc(ccc1Cl)[N+](=O)[O-])C C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc3cc(ccc3Cl)[N+]([O-])=O)C2=O InChIKey=CGHHVMQXWYFDOB-PVUDRZGPSA-N InChI=1S/C20H23ClN4O7/c1-11-5-3-4-8-20(11)18(28)24(19(29)23-20)10-16(26)32-12(2)17(27)22-15-9-13(25(30)31)6-7-14(15)21/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,22,27)(H,23,29)/t11-,12-,20-/m0/s1 InChI=1/C20H23ClN4O7/c1-11-5-3-4-8-20(11)18(28)24(19(29)23-20)10-16(26)32-12(2)17(27)22-15-9-13(25(30)31)6-7-14(15)21/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,22,27)(H,23,29)/t11-,12-,20-/m0/s1/f/h22-23H C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)Nc3cc(ccc3Cl)[N+](=O)[O-] C01[X(C20H23Cl1N4O7)] 159 C01 530 O=C(CN1C(=O)N[C@@]2(C1=O)CCCC[C@@H]2C)O[C@H](C(=O)Nc1cc(ccc1Cl)[N+](=O)[O-])C O=C(CN1C(=O)N[C@@]2(C1=O)CCCC[C@@H]2C)O[C@H](C(=O)N[C]1[CH][C]([CH][CH][C]1Cl)[N]([O])[O])C C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)O[C@@H](C)C(=O)N[C]3[CH][C]([CH][CH][C]3Cl)N([O])[O])C2=O InChIKey=CGHHVMQXWYFDOB-PVUDRZGPSA-N InChI=1S/C20H23ClN4O7/c1-11-5-3-4-8-20(11)18(28)24(19(29)23-20)10-16(26)32-12(2)17(27)22-15-9-13(25(30)31)6-7-14(15)21/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,22,27)(H,23,29)/t11-,12-,20-/m0/s1 InChI=1/C20H23ClN4O7/c1-11-5-3-4-8-20(11)18(28)24(19(29)23-20)10-16(26)32-12(2)17(27)22-15-9-13(25(30)31)6-7-14(15)21/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,22,27)(H,23,29)/t11-,12-,20-/m0/s1/f/h22-23H 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0.6708 0.7029 0.7737 0.4742 0.4112 0.7074 0.7911 0.4388 0.6116 0.5177 0.4022 0.8394 0.4268 0.2101 0.0289 0.6634 0.3455 0.8469 0.8125 0.8571 0.1390 0.8432 0.8446 0.2888 0.8060 0.8468 0.5234 0.3737 0.3267 0.2870 0.4208 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 6 6 1 6 6 6 6 6 6 8 7 6 8 7 6 6 8 8 6 1 6 6 8 7 6 6 6 6 6 6 17 7 8 8 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 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 15.99491 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 15.99491 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 6410.0688 38631.3407 40507.5375 0.99995 -0.00489 -0.00832 0.00505 0.99980 0.01933 0.00822 -0.01938 0.99978 1 0.01351 0.00224 0.00214 0.28155 0.04672 0.04455 9.15 12.09 22.95 39.88 51.28 54.26 69.86 78.86 98.56 120.76 129.79 141.09 146.48 162.43 180.01 253.08 268.11 279.46 319.45 345.59 352.28 372.10 380.28 402.20 412.13 418.31 447.02 486.98 492.22 494.17 512.59 515.01 531.65 570.80 635.78 638.93 646.16 656.39 683.79 719.62 724.40 748.61 832.27 843.45 855.72 882.41 891.76 897.57 930.01 961.98 981.80 1019.83 1116.47 1121.41 1136.20 1148.57 1180.58 1185.91 1211.49 1231.79 1245.61 1274.19 1303.45 1328.29 1350.06 1368.13 1377.36 1404.69 1430.90 1468.62 1480.76 1509.54 1513.42 1529.87 1551.04 1553.48 1572.64 1585.40 1639.45 1644.18 1663.38 1673.05 1709.77 1746.74 1751.94 1755.48 1772.24 1778.40 1791.02 1806.24 1848.89 1856.00 1874.10 1881.19 1953.43 1961.30 1974.39 1989.63 2015.87 2039.03 2050.08 2061.80 2102.79 2132.93 2148.76 2158.13 2169.18 2172.21 2196.41 2207.83 2221.13 2248.18 2257.14 2258.33 2270.61 2280.98 2289.45 2327.48 2348.15 2350.37 2356.38 2357.27 2362.13 2363.70 2369.70 2373.18 2373.31 2384.15 2494.60 2578.17 2583.33 2694.03 2839.81 2851.98 2924.05 2940.87 4552.14 4579.10 4597.58 4621.42 4629.75 4631.72 4645.69 4658.48 4661.74 4694.54 4706.13 4717.02 4718.55 4740.62 4749.05 4778.95 4789.72 4798.78 4906.82 4963.44 5024.24 5606.13 5612.84 0.466329 0.494905 0.495850 0.400324 -1971.604614 -1971.576038 -1971.575093 -1971.670619 3.203958D-04 MUNgauss RevisionA2.1 retrievium 05-Feb-2021 DUDE C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)Nc3cc(ccc3Cl)[N+](=O)[O-] C10744787 RHF 6-31G(d) (6D,10F) C1 466.125527 |X|Y|Z| 37.217982 49.149603 139.268208 63.393044 22 6 7 8 18 3 1 |36.858105| |12.444162|36.858105| |8.923710|17.468900|0.500000| |7.524432|12.397005|0.247880|36.858105| |4.879663|7.463822|0.191115|12.460532|36.858105| |4.318214|6.378688|0.159147|7.561582|12.466101|36.858105| |4.846612|7.466355|0.191654|6.482130|7.565921|12.455822|36.858105| |7.400358|12.291175|0.251008|7.453029|6.367619|7.402070|12.342987|36.858105| |6.312111|7.410506|0.153405|5.911318|4.988085|5.950947|7.539089|12.441028|36.858105| |5.427250|6.097860|0.128052|5.879105|4.987110|5.852995|6.094582|7.772951|15.986614|73.516695| |5.251955|5.443219|0.125647|4.269469|3.748796|4.363637|5.659456|8.153370|13.914913|14.909378|53.358707| |5.225663|5.453695|0.136753|3.986298|3.562221|4.044656|5.623560|8.074645|8.304016|9.864821|18.611586|36.858105| |4.186830|4.169171|0.109712|3.214544|2.930991|3.263227|4.283245|5.414272|5.552840|7.501703|11.305611|15.971540|73.516695| |6.297635|7.658489|0.200177|4.957083|4.423148|4.963680|7.743036|13.082234|8.338668|9.802201|11.847430|14.141117|14.754170|53.358707| |4.100074|3.989358|0.095073|3.396619|3.028169|3.443754|4.069782|5.110667|7.695996|11.821712|18.117967|7.677605|11.828986|7.282335|36.858105| |4.219505|3.728631|0.089054|3.199315|2.748590|2.951085|3.347557|4.270275|5.834447|9.666885|10.617769|5.830504|9.662355|6.051633|12.575250|36.858105| |5.135917|4.144575|0.098040|3.466191|2.860763|2.959063|3.342443|4.441324|5.710887|9.305709|9.389201|5.683529|9.216549|6.276150|7.926809|16.112377|73.516695| |3.288990|2.970052|0.072810|2.655425|2.344891|2.513270|2.772296|3.324358|4.289362|7.523566|7.212561|4.301929|7.576047|4.677439|8.160850|14.316031|15.229105|73.516695| |3.000453|2.636821|0.065541|2.393691|2.101944|2.192241|2.370953|2.811496|3.429489|6.099735|5.391527|3.440841|6.141162|3.936506|5.168938|8.030926|12.563088|23.721793|36.858105| |3.288682|2.803608|0.068993|2.561867|2.203856|2.257076|2.412939|2.901539|3.529328|6.376989|5.324266|3.382223|5.865943|3.978530|4.810943|7.592965|14.053258|16.533747|17.654696|0.500000| |2.777498|2.432028|0.061916|2.171363|1.921646|1.992566|2.184889|2.576302|2.992270|5.131663|4.778352|3.277435|6.154126|3.744897|4.318270|6.057054|10.328359|13.964577|12.514150|0.245906|36.858105| |2.488160|2.251538|0.056452|2.107814|1.889794|1.975925|2.090330|2.391992|2.879469|5.280296|4.359546|2.793004|4.966854|3.285649|4.068293|5.281095|8.268086|14.055065|12.487520|0.251145|7.590562|36.858105| |2.270274|2.044275|0.051741|1.931601|1.734394|1.789608|1.875593|2.128283|2.493805|4.573371|3.692890|2.425918|4.324871|2.917568|3.277681|4.118753|6.885766|9.637261|8.120862|0.201980|6.479367|15.923381|73.516695| |2.353228|2.194100|0.054970|2.075457|1.894367|2.016907|2.123660|2.381469|2.906071|5.407456|4.397038|2.764378|4.888794|3.242571|4.207658|4.947737|7.307795|13.030751|7.780824|0.169262|5.436111|14.023198|14.910964|53.358707| 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|1.705679|1.664137|0.042559|1.631562|1.556345|1.671778|1.706793|1.801332|2.101803|3.967478|3.025795|1.966394|3.463768|2.411318|2.632656|2.678601|4.204950|5.640164|3.103834|0.078521|2.690537|3.887788|6.410488|7.025566|7.839816|6.858452|8.071050|13.812877|36.858105| |1.931377|1.870987|0.047440|1.815335|1.713225|1.848999|1.907666|2.044449|2.438403|4.605816|3.569795|2.277693|4.008797|2.744961|3.224832|3.320637|5.062749|7.322412|3.944819|0.096821|3.274819|5.139532|7.889361|10.760916|13.642803|7.978355|7.017664|7.957310|13.780752|36.858105| |2.093854|2.071589|0.052271|1.998407|1.906905|2.112101|2.200113|2.334580|2.845438|5.374253|4.227269|2.636016|4.607737|3.130431|3.926155|3.728069|5.461694|7.983373|3.848375|0.094077|3.193638|4.427725|6.487544|8.720565|6.976348|4.753449|4.273054|4.789938|7.104187|10.921780|448.794386| 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|17.554650|8.845638|0.216203|6.907953|4.560024|3.811506|4.051636|5.440288|4.704777|7.670540|5.503997|4.070058|6.127216|6.526759|3.347291|3.506996|7.497782|5.082697|2.694628|0.082635|2.526559|2.277758|3.763828|2.914576|1.876493|1.727497|1.552126|1.493158|1.585660|1.776692|15.227897|1.955337|2.598787|2.362504|0.500000| |17.585245|8.729070|0.211863|5.463594|4.033161|3.773852|4.470480|6.786342|5.835575|8.460188|7.487872|6.024881|8.779461|9.618773|4.285202|4.488601|9.981136|6.129298|3.145536|0.094593|3.003406|2.550833|4.128064|3.250633|2.047795|1.856901|1.650410|1.586712|1.700216|1.932170|16.805033|2.058705|2.732201|2.474066|0.302112|0.500000| |17.566905|8.747368|0.173380|6.814049|4.504590|4.124175|4.448515|6.576554|6.882150|11.379633|7.633042|5.027292|7.192862|7.438446|4.578916|4.942266|11.130752|6.696383|3.430254|0.107356|3.058466|2.811187|4.521723|3.594171|2.255933|2.035314|1.799785|1.727382|1.855507|2.121254|18.394814|2.232027|2.957174|2.672223|0.302179|0.301827|0.500000| |7.001293|8.896421|0.216732|17.535040|8.835881|5.505371|4.862491|5.474750|4.548511|8.086311|4.835682|3.406327|5.063074|5.618492|2.940102|2.865342|5.608758|4.305773|2.238049|0.067096|2.052283|1.981753|3.272109|2.628537|1.737759|1.597227|1.461410|1.430585|1.528232|1.688509|14.677605|1.838529|2.413064|2.246417|0.211799|0.142303|0.171887|0.500000| |6.912842|8.839926|0.174446|17.561607|8.857869|6.801734|5.677382|6.668446|6.414222|12.928685|6.067035|3.893940|5.590634|6.157420|3.652679|3.474647|6.658113|5.124833|2.588938|0.077769|2.291244|2.289150|3.710746|3.078594|2.017571|1.823423|1.656818|1.628198|1.761088|1.969760|17.408759|2.055872|2.681482|2.500372|0.171551|0.140692|0.205205|0.303459|0.500000| |4.509822|6.725179|0.202840|8.841951|17.490638|8.850512|6.809875|5.630688|4.220843|7.173496|4.583537|3.359327|5.015909|5.797954|2.734366|2.500461|4.647933|3.820616|1.943719|0.056353|1.807569|1.747548|2.868923|2.373597|1.590659|1.453582|1.346440|1.338962|1.442968|1.580358|14.042152|1.688689|2.194130|2.081559|0.121071|0.107298|0.110736|0.215216|0.173737|0.500000| |4.067745|5.464311|0.140766|8.838409|17.544304|8.830090|5.504593|4.784514|4.149729|7.798266|4.382347|3.012382|4.518920|4.847568|2.712897|2.498918|4.598724|3.868823|1.973394|0.057621|1.796258|1.801854|2.960120|2.467144|1.666053|1.522472|1.414899|1.411599|1.522905|1.663002|14.750116|1.771308|2.293665|2.186022|0.109456|0.094511|0.108569|0.212166|0.215370|0.303375|0.500000| |3.502478|4.804436|0.128386|5.498497|8.808882|17.538998|8.888466|5.451419|4.585677|8.054230|4.970102|3.475253|5.175364|5.639652|2.996090|2.576172|4.545919|3.992778|1.974735|0.056015|1.811620|1.804269|2.922009|2.522584|1.705585|1.535323|1.431227|1.447175|1.585985|1.735872|15.920954|1.773387|2.275244|2.194487|0.088445|0.087662|0.092875|0.123342|0.139354|0.215030|0.210829|0.500000| |4.126731|5.608948|0.132170|6.799941|8.858064|17.568701|8.843825|6.630442|6.467560|12.835128|6.221331|3.951397|5.676194|6.165135|3.714642|3.149326|5.516869|4.791344|2.328410|0.066641|2.074920|2.115416|3.383954|2.971284|1.985688|1.765459|1.629154|1.642919|1.814652|2.015224|18.659983|1.998623|2.561907|2.455459|0.100409|0.099743|0.115865|0.139519|0.199868|0.173816|0.215144|0.303181|0.500000| |4.495136|6.757676|0.204600|5.703977|6.834745|8.861658|17.507395|8.942961|5.556161|8.164848|6.323363|5.051707|7.208674|9.873714|3.476110|2.953157|5.314941|4.413847|2.162807|0.061057|2.034176|1.911360|3.079262|2.623608|1.735690|1.558396|1.434127|1.433288|1.566517|1.737031|15.887605|1.777729|2.299324|2.183924|0.108360|0.118678|0.109848|0.127824|0.131732|0.201509|0.140013|0.216517|0.173808|0.500000| |4.035627|5.466264|0.141311|4.850530|5.492256|8.775600|17.538726|8.825061|7.129982|10.339611|8.069447|5.803788|8.022713|9.616862|4.342714|3.395134|5.803787|5.066341|2.394452|0.066508|2.206021|2.126412|3.365976|2.986307|1.969379|1.735467|1.593387|1.607499|1.786636|2.000743|18.916775|1.948112|2.498580|2.389163|0.094592|0.107485|0.106781|0.106919|0.126786|0.139584|0.123090|0.212353|0.213183|0.303755|0.500000| |5.496889|6.579083|0.199150|4.435452|4.102338|4.451853|6.676203|8.739480|5.848088|7.681777|8.275979|9.331489|12.980268|26.079382|4.279556|3.714473|6.901866|5.314482|2.585488|0.072419|2.519768|2.184263|3.493340|2.922859|1.881256|1.683989|1.523469|1.499920|1.633284|1.840298|16.670349|1.886703|2.463617|2.294353|0.124387|0.175805|0.127893|0.106998|0.109074|0.115678|0.092442|0.107742|0.109416|0.202099|0.168913|0.500000| |3.493465|3.440107|0.085228|2.936740|2.693560|3.073302|3.669488|4.367749|5.758695|8.839503|12.596660|7.236793|13.104318|6.656724|17.630252|8.969404|10.984889|13.148170|4.839081|0.118979|4.337335|3.904962|5.618457|5.587999|3.296451|2.700779|2.335028|2.304284|2.640378|3.226763|32.079205|2.737921|3.519198|3.247681|0.081309|0.103782|0.104104|0.071738|0.085573|0.068990|0.067357|0.076332|0.090229|0.089838|0.111743|0.113662|0.500000| |3.690833|3.700754|0.087791|3.333317|3.034278|3.513910|3.958566|4.668246|7.211061|12.991409|12.594489|5.735913|8.843194|6.132804|17.621430|8.962535|11.012416|13.070443|4.817813|0.125454|3.853383|4.094811|5.830551|6.109677|3.619971|2.904356|2.508496|2.496123|2.906069|3.604552|37.108005|2.903382|3.700306|3.439967|0.085554|0.102586|0.116038|0.079751|0.102283|0.074869|0.076891|0.085415|0.109559|0.092211|0.119123|0.102368|0.301037|0.500000| |2.535023|2.214174|0.056799|2.005398|1.778242|1.822692|1.971964|2.297306|2.616397|4.544245|4.040127|2.800843|5.207964|3.300025|3.506166|4.656686|8.328764|10.101977|8.891104|0.212275|17.617684|7.030332|12.689750|6.631976|3.800739|3.608855|2.881986|2.514648|2.578462|3.063705|23.071958|3.581409|5.040936|4.023760|0.065399|0.075434|0.077184|0.053307|0.058706|0.046650|0.046542|0.046283|0.052599|0.051365|0.054944|0.062447|0.096820|0.089423|0.500000| |3.098544|2.655205|0.067830|2.315068|2.026855|2.089457|2.325357|2.798303|3.199276|5.339088|5.189483|3.678995|7.021053|4.165057|4.519038|6.455749|12.034075|12.542276|8.880217|0.214443|17.605122|5.527888|8.647735|5.904412|3.335029|3.006231|2.475908|2.250884|2.379663|2.843986|22.999063|3.036241|4.146757|3.491478|0.077780|0.095800|0.093838|0.060853|0.067139|0.053232|0.052121|0.052474|0.059796|0.060492|0.064696|0.078045|0.125502|0.107122|0.300366|0.500000| |2.524889|2.270144|0.058306|2.030031|1.827566|1.918223|2.114301|2.449107|2.828074|4.820794|4.583916|3.184783|6.139446|3.600896|4.197862|5.378752|8.593601|12.687197|8.836166|0.173519|17.566681|6.831953|10.230896|7.464148|4.123056|3.642294|2.927543|2.639426|2.807289|3.427777|27.072273|3.510912|4.758976|3.985948|0.063726|0.075801|0.075949|0.053058|0.059128|0.047941|0.047464|0.048865|0.055413|0.054863|0.060113|0.067758|0.123981|0.104716|0.300169|0.300080|0.500000| |2.515251|2.371860|0.059058|2.225876|2.037395|2.202837|2.342917|2.634390|3.295232|6.117067|5.103896|3.124709|5.502119|3.593147|5.171826|5.854056|8.052925|16.247600|7.611699|0.163522|5.290319|9.528383|10.900314|26.092904|9.319139|5.745682|4.296568|4.040954|4.857949|7.494139|62.233452|4.524598|5.708414|5.052517|0.062653|0.070994|0.078467|0.056819|0.067485|0.051862|0.053787|0.056011|0.066613|0.058515|0.067982|0.065352|0.140873|0.158173|0.124622|0.122280|0.151195|0.500000| |1.868996|1.737124|0.044339|1.677403|1.543198|1.603865|1.654237|1.818327|2.106162|3.918238|3.057007|2.015487|3.581828|2.464589|2.659904|3.042891|4.999803|6.726278|4.493995|0.114704|3.884159|6.976449|15.532059|9.574089|8.898003|17.858448|8.951482|5.626455|4.955691|5.661786|31.405416|9.837889|14.283289|8.866451|0.048814|0.052374|0.057285|0.044427|0.050291|0.039941|0.041669|0.041528|0.047630|0.042537|0.046815|0.046485|0.072449|0.076792|0.113035|0.088977|0.106867|0.143559|0.500000| 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