Version2.1 2020-12-26T07:46:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1cccs1)[NH+](C)Cc2ccc(c(=O)[nH]2)C(=O)NC3c4ccccc4-c5c3cccc5 C11815904 RHF 6-31G(d) (6D,7F) C[C@H](c1cccs1)[NH+](C)Cc2ccc(c(=O)[nH]2)C(=O)NC3c4ccccc4-c5c3cccc5 C01[X(C27H26N3O2S1)] 171 C1 551 C[C@@H]([NH+](Cc1ccc(c(=O)[nH]1)C(=O)NC1c2ccccc2-c2c1cccc2)C)c1cccs1 C[C@@H]([NH+](Cc1ccc(c(=O)[nH]1)C(=O)NC1c2ccccc2-c2c1cccc2)C)c1cccs1 C[C@@H]([NH+](C)CC1=CC=C(C(=O)NC2c3ccccc3c4ccccc24)C(=O)N1)c5sccc5 InChIKey=FAYBKQWUUPHELY-QGZVFWFLSA-O InChI=1S/C27H25N3O2S/c1-17(24-12-7-15-33-24)30(2)16-18-13-14-23(26(31)28-18)27(32)29-25-21-10-5-3-8-19(21)20-9-4-6-11-22(20)25/h3-15,17,25H,16H2,1-2H3,(H,28,31)(H,29,32)/p+1/t17-/m1/s1 InChI=1/C27H25N3O2S/c1-17(24-12-7-15-33-24)30(2)16-18-13-14-23(26(31)28-18)27(32)29-25-21-10-5-3-8-19(21)20-9-4-6-11-22(20)25/h3-15,17,25H,16H2,1-2H3,(H,28,31)(H,29,32)/p+1/t17-/m1/s1/fC27H26N3O2S/h28-30H/q+1 C[C@H](c1cccs1)[NH+](C)Cc2ccc(c(=O)[nH]2)C(=O)NC3c4ccccc4-c5c3cccc5 C01[X(C27H26N3O2S1)] 171 C01 551 C[C@@H]([NH+](Cc1ccc(c(=O)[nH]1)C(=O)NC1c2ccccc2-c2c1cccc2)C)c1cccs1 C[NH]([C@@H](C1=[CH][CH]=[CH]S1)C)CC1=[CH][CH]=C(C(=O)N1)[C]([NH][C@@H]1[C]2[CH][CH][CH][CH][C]2[C]2[C]1[CH][CH][CH][CH]2)=O C[C@@H]([NH](C)CC1=CC=C(C(=O)NC2[C]3[CH][CH][CH][CH][C]3[C]4[CH][CH][CH][CH][C]24)C(=O)N1)c5sccc5 InChIKey=SFFUNGUATDXDIZ-QGZVFWFLSA-N InChI=1S/C27H26N3O2S/c1-17(24-12-7-15-33-24)30(2)16-18-13-14-23(26(31)28-18)27(32)29-25-21-10-5-3-8-19(21)20-9-4-6-11-22(20)25/h3-15,17,25,30H,16H2,1-2H3,(H,28,31)(H,29,32)/t17-/m1/s1 InChI=1/C27H26N3O2S/c1-17(24-12-7-15-33-24)30(2)16-18-13-14-23(26(31)28-18)27(32)29-25-21-10-5-3-8-19(21)20-9-4-6-11-22(20)25/h3-15,17,25,30H,16H2,1-2H3,(H,28,31)(H,29,32)/t17-/m1/s1/f/h28-29H 3235.2740615556 -1747.9855001 1-A 25093.6801 120 431 551 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0.8408 0.3315 0.8100 0.6301 0.8150 0.5684 0.4788 0.2808 0.2765 0.1365 0.4804 0.4574 0.3135 0.8408 0.3843 0.7328 0.5313 0.8328 0.8571 0.6456 0.5784 0.4693 0.8531 0.2001 0.3823 0.8320 0.1113 0.6844 0.3852 0.8041 0.6160 0.1958 0.6461 0.8092 0.8321 0.6865 0.7976 0.8565 0.6556 0.6335 0.6513 0.2640 0.2250 0.8523 0.8556 0.5178 0.8115 0.6035 0.5917 0.5882 0.7049 0.8474 0.3757 0.4267 0.8571 0.3500 0.6001 0.7955 0.7622 0.3950 0.6418 0.4894 0.7536 0.2394 0.7517 0.8252 0.6894 0.4601 0.5999 0.7550 0.3831 0.7509 0.4243 0.5919 0.2873 0.4089 0.7805 0.8401 0.5396 0.8345 0.8560 0.8486 0.7803 0.8553 0.8562 0.4423 0.3864 0.4876 0.3721 0.8400 0.4448 0.8442 0.3500 0.6347 0.4700 0.4263 0.8557 0.4753 0.6051 0.6303 0.6327 0.5203 0.3344 0.7452 0.0107 0.0901 0.2739 0.5196 0.1734 0.2406 0.8571 0.7719 0.8497 0.7316 0.8287 0.8571 0.8210 0.6816 0.8168 0.7272 0.1977 0.6498 0.7805 0.6374 0.5431 0.3349 0.3463 0.2299 0.4204 0.2867 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 56 57 58 59 6 6 1 6 6 6 6 16 7 1 6 6 6 6 6 6 6 8 7 1 6 8 7 6 6 6 6 6 6 6 6 6 6 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 31.97207 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 8001.9409 41721.7079 42592.1717 0.99998 0.00492 -0.00430 -0.00461 0.99768 0.06790 0.00462 -0.06787 0.99768 1 0.01082 0.00208 0.00203 0.22554 0.04326 0.04237 13.83 18.27 24.94 37.54 58.46 60.43 82.99 93.61 106.52 134.83 142.37 195.93 205.81 218.62 238.17 278.40 287.69 313.06 321.37 353.58 400.05 422.84 428.69 457.54 474.87 514.37 522.99 539.83 595.65 633.27 640.15 643.43 652.74 687.71 695.43 706.68 769.49 796.36 824.77 837.67 880.81 894.39 901.19 933.29 944.09 954.57 968.93 975.44 982.26 994.10 1020.64 1029.05 1074.82 1152.22 1156.99 1165.30 1171.19 1189.82 1196.13 1198.52 1227.28 1257.37 1263.55 1273.04 1280.60 1318.91 1346.01 1349.12 1379.15 1420.42 1441.44 1441.52 1457.33 1499.58 1530.05 1539.73 1546.05 1554.93 1579.93 1586.37 1610.52 1611.41 1613.61 1617.69 1624.88 1630.24 1636.42 1647.76 1672.74 1698.01 1708.70 1717.48 1730.09 1742.27 1756.85 1757.40 1788.12 1806.51 1858.49 1868.16 1878.39 1885.67 1898.02 1899.71 1911.18 1931.82 1960.93 1974.68 2015.52 2024.29 2043.87 2075.16 2097.82 2100.29 2126.13 2141.71 2157.04 2189.92 2199.64 2211.10 2247.28 2268.89 2277.97 2306.96 2322.02 2331.96 2340.70 2344.59 2347.73 2354.24 2359.79 2375.73 2377.48 2386.35 2386.61 2502.01 2541.13 2557.26 2560.08 2574.01 2608.94 2610.02 2667.27 2740.91 2823.26 4645.20 4715.59 4721.72 4730.17 4744.66 4763.11 4783.89 4830.52 4832.03 4840.53 4842.25 4847.99 4859.75 4861.97 4865.04 4876.59 4878.19 4879.37 4898.57 4899.83 4924.02 4924.33 4969.64 5310.24 5504.11 5538.13 0.519401 0.546185 0.547129 0.456928 -1747.466099 -1747.439315 -1747.438371 -1747.528572 3.025356D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE C[C@H](c1cccs1)[NH+](C)Cc2ccc(c(=O)[nH]2)C(=O)NC3c4ccccc4-c5c3cccc5 C11815904 RHF 6-31G(d) (6D,10F) C1 456.174574 |X|Y|Z| 50.659371 45.856176 142.913106 69.243109 29 6 7 16 25 3 1 |36.858105| |12.450483|36.858105| |8.856165|17.614774|0.500000| |7.553808|12.689132|0.250475|36.858105| |5.245241|7.474173|0.199285|14.124506|36.858105| |4.060527|5.044777|0.130385|8.200186|13.278451|36.858105| |4.103730|4.821905|0.116356|7.693265|8.249021|14.175187|36.858105| |5.770245|6.706765|0.141747|10.940033|7.449267|7.451807|11.043337|388.023441| |7.461123|12.317052|0.252604|7.676479|5.406046|4.128885|4.117730|40.101725|53.358707| |6.744952|9.207058|0.182479|7.412414|5.094497|4.164084|4.426125|46.738938|25.693983|0.500000| |4.923220|7.583690|0.202972|6.403117|5.381492|4.163910|3.948735|33.771339|17.298196|0.260916|36.858105| |6.506527|7.439996|0.185887|4.955378|3.885015|3.137644|3.138795|28.912813|17.159838|0.257438|7.660838|36.858105| |4.395309|4.886726|0.125513|3.828609|3.169732|2.698812|2.740375|24.323467|10.338666|0.197441|6.433670|12.682182|36.858105| |3.506071|3.912190|0.106855|3.195302|2.784820|2.398556|2.389570|20.166518|7.405669|0.137996|5.458013|7.602183|14.248583|36.858105| |2.840778|3.097857|0.083784|2.675277|2.379766|2.117588|2.134234|17.644443|5.531299|0.109951|4.182068|5.006075|7.989077|13.239018|36.858105| |2.715765|2.907474|0.076477|2.578256|2.276373|2.067417|2.128014|17.728718|5.137872|0.108040|3.763298|4.433436|6.808540|7.801158|14.158654|36.858105| |3.104708|3.273707|0.082882|2.902212|2.486241|2.264181|2.384548|20.604434|5.922823|0.132399|4.045907|5.049361|7.762367|6.703634|7.842912|12.999175|36.858105| |2.858742|2.948324|0.073921|2.700756|2.324543|2.166052|2.323536|20.012847|5.076964|0.116842|3.440263|4.087846|5.428525|4.719383|5.351383|7.964297|15.868085|73.516695| |4.001776|4.259884|0.104776|3.581449|2.948226|2.606307|2.739805|24.729147|8.418799|0.191205|5.204056|7.798794|13.899404|8.134010|7.050481|7.940710|13.707105|15.206910|53.358707| |4.409155|4.489147|0.106051|3.812077|3.055580|2.724061|2.932255|27.526509|8.505392|0.210681|4.849756|7.291784|9.185113|5.864826|5.159898|5.820195|9.541187|14.420789|25.952555|0.500000| |2.236551|2.369709|0.062979|2.162648|1.953489|1.809534|1.862615|15.101165|3.977978|0.083719|2.969797|3.278316|4.419651|5.012224|7.808598|12.567585|7.249416|11.111025|6.769793|0.114869|36.858105| |2.056881|2.189561|0.059209|2.002149|1.836657|1.700155|1.729012|13.780350|3.610696|0.074392|2.756499|2.962695|3.852320|4.604323|7.055404|8.134775|5.164374|7.993131|5.471402|0.094425|15.800045|73.516695| |2.099697|2.192888|0.057638|2.037075|1.839987|1.730666|1.804789|14.609032|3.606350|0.077559|2.644203|2.897962|3.723685|3.909447|5.250639|7.823978|6.481053|12.081715|6.009567|0.108459|14.284247|15.069146|53.358707| |1.809891|1.881731|0.049878|1.772590|1.625687|1.546037|1.607858|12.760052|3.008765|0.064233|2.226187|2.375496|2.908035|3.066148|3.902365|4.999109|4.339443|8.199287|4.494461|0.083895|7.793814|12.079551|17.805410|36.858105| |1.712780|1.750664|0.046158|1.659073|1.519791|1.456785|1.527012|12.121772|2.748045|0.059083|1.993696|2.159489|2.568556|2.622684|3.161429|3.932937|3.743499|7.489149|4.012279|0.077640|5.178708|8.065390|10.541031|12.540960|36.858105| |1.714242|1.722725|0.045367|1.620459|1.477552|1.412366|1.482453|11.846777|2.678160|0.057458|1.906298|2.133263|2.509228|2.532872|2.985623|3.646022|3.575269|7.185345|3.917771|0.076983|4.472321|6.988224|8.247234|7.291191|13.811001|36.858105| |1.589487|1.584233|0.041675|1.503974|1.376880|1.326921|1.398265|11.103467|2.421784|0.052073|1.715624|1.905620|2.182612|2.171930|2.476211|2.930149|2.963600|5.987700|3.382298|0.067943|3.395210|5.437577|5.845910|4.958198|7.993820|13.709786|36.858105| |1.488862|1.493282|0.039285|1.435713|1.323370|1.286920|1.359258|10.679417|2.269245|0.048942|1.622323|1.754284|1.987775|1.973179|2.229323|2.611006|2.651363|5.359291|3.065902|0.061882|3.009171|4.884333|5.128102|4.470624|6.912384|7.905168|13.730153|36.858105| |1.487380|1.510937|0.039785|1.462039|1.353265|1.320109|1.393154|10.876807|2.310488|0.049915|1.674761|1.767981|2.015725|2.013681|2.298147|2.707856|2.714926|5.473967|3.108179|0.062173|3.194587|5.206550|5.549284|5.140016|7.905514|6.800491|7.894711|13.727418|36.858105| |1.588702|1.630203|0.042971|1.568897|1.448879|1.404561|1.476902|11.577839|2.530936|0.054625|1.851317|1.946031|2.265648|2.292109|2.689140|3.245388|3.165425|6.355007|3.511163|0.068934|4.046816|6.522537|7.495082|7.959036|13.672963|7.898476|6.892612|7.987166|13.764368|36.858105| |1.582694|1.649774|0.043645|1.599018|1.487273|1.445323|1.513543|11.750051|2.575568|0.055482|1.923583|1.954715|2.282791|2.336468|2.762849|3.304223|3.142377|6.140633|3.497982|0.067821|4.190279|6.938042|7.450591|7.954688|8.173389|5.225876|4.514161|4.992517|7.315048|12.899001|36.858105| 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|1.468086|1.556147|0.041478|1.535526|1.454074|1.428718|1.486134|11.252350|2.406646|0.051549|1.847550|1.779303|2.034498|2.094070|2.412323|2.739282|2.595053|4.876629|3.028085|0.058729|3.264238|5.694434|5.067029|4.466447|4.080911|3.166765|2.896016|3.172632|4.089842|4.994442|7.990400|6.909393|7.897725|13.724550|36.858105| |1.476143|1.545932|0.040996|1.517594|1.425499|1.398683|1.464088|11.199900|2.387397|0.051391|1.799784|1.782150|2.042330|2.081643|2.402795|2.784315|2.681837|5.176350|3.086966|0.060371|3.354173|5.696408|5.506999|5.135819|5.166506|3.847710|3.568336|4.089319|5.784761|7.317678|13.760362|7.900521|6.795362|7.897270|13.732501|36.858105| |17.613133|8.978760|0.209702|7.184598|5.436510|4.269605|4.240951|39.741704|7.488245|0.142170|4.116201|4.797553|3.527078|2.945079|2.453510|2.354896|2.647126|4.407611|4.449892|0.098908|1.986082|3.277833|2.558323|1.644271|1.566210|1.568838|1.467545|1.382933|1.380711|1.464557|1.459786|1.556739|1.547167|1.443825|1.365958|1.371577|0.500000| |17.560483|8.717578|0.172812|6.633624|4.608088|3.834331|4.126304|44.399271|9.295975|0.197562|4.510004|6.095233|4.414390|3.430347|2.848362|2.805851|3.321667|5.561310|5.860678|0.139596|2.308645|3.719856|2.994387|1.887007|1.802249|1.811992|1.685737|1.577403|1.570312|1.671623|1.654070|1.767291|1.736489|1.604332|1.518764|1.538028|0.303098|0.500000| |17.615561|8.705015|0.216380|5.501359|4.243196|3.365409|3.342975|31.082874|8.930834|0.157797|4.525390|6.983672|4.586635|3.707916|2.952008|2.771586|3.114996|5.025003|5.463461|0.119909|2.273478|3.738116|2.878098|1.820779|1.720873|1.734794|1.602821|1.489481|1.480077|1.582658|1.568784|1.692470|1.672683|1.537037|1.443130|1.454793|0.303300|0.299576|0.500000| 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|3.428768|3.835551|0.094342|5.412729|5.689330|8.763386|17.789618|55.508373|4.666651|0.103413|3.318474|2.727490|2.449446|2.159617|1.966149|1.983203|2.219416|3.907173|3.393528|0.074221|1.761673|2.908090|2.349403|1.551758|1.484570|1.440109|1.367835|1.338749|1.374063|1.447932|1.484119|1.548468|1.571991|1.527286|1.466089|1.445501|0.098410|0.097964|0.079820|0.122603|0.203461|0.500000| |4.090185|5.538270|0.145918|4.898641|4.234182|3.533316|3.462577|29.206261|12.270721|0.226237|17.695355|7.031207|7.360833|6.486578|5.073057|4.548724|4.808132|7.026857|8.242215|0.146899|3.489441|5.700181|4.145220|2.516232|2.209531|2.084640|1.852993|1.750341|1.821815|2.041319|2.142540|2.429260|2.541197|2.301963|2.054995|1.991798|0.095988|0.109127|0.107326|0.113170|0.085897|0.083722|0.500000| |4.604322|7.154880|0.187547|7.503274|6.715670|5.165417|4.768410|38.761386|12.305705|0.223589|17.710820|5.587606|4.835925|4.214268|3.470499|3.238875|3.505321|5.526342|5.839251|0.115732|2.657047|4.401701|3.295013|2.074189|1.875178|1.786971|1.624646|1.552167|1.608626|1.766282|1.844446|2.033210|2.118478|1.977304|1.803458|1.747920|0.112091|0.118412|0.112713|0.173246|0.119960|0.108389|0.299758|0.500000| |4.623435|6.845164|0.217007|5.523831|5.016681|3.814758|3.479380|28.329764|12.321071|0.181812|17.640107|7.046524|5.786075|5.397012|4.042100|3.482701|3.571951|5.389496|6.050756|0.113514|2.796815|4.731880|3.349609|2.098304|1.876225|1.801425|1.622382|1.530895|1.575674|1.738537|1.804689|2.016079|2.097783|1.925589|1.739850|1.690675|0.110058|0.112701|0.123894|0.146728|0.093245|0.082014|0.299471|0.299064|0.500000| |5.960280|6.852425|0.200101|4.557975|3.771430|2.998292|2.903593|25.448555|12.350109|0.181203|7.006088|17.649564|8.917629|7.231926|4.689101|3.942748|4.163756|6.086030|7.752146|0.145220|3.019740|5.008995|3.594379|2.207085|2.001339|1.979054|1.772756|1.634077|1.645915|1.807586|1.821117|2.030807|2.039564|1.832513|1.674751|1.668533|0.128496|0.143360|0.191357|0.105520|0.073208|0.070142|0.171824|0.143663|0.212656|0.500000| |7.659276|7.005331|0.166452|4.722227|3.645831|3.003049|3.068376|28.986752|12.333865|0.222420|5.606908|17.670044|8.955356|5.868304|4.299633|4.013288|4.749564|7.163823|9.723548|0.211280|3.050739|4.864136|3.772302|2.288242|2.124417|2.134595|1.924625|1.762699|1.756049|1.912066|1.892115|2.081002|2.041293|1.832618|1.700337|1.721653|0.149126|0.213007|0.246404|0.095988|0.072030|0.074696|0.143960|0.126231|0.144013|0.301437|0.500000| |3.429994|3.869062|0.110936|3.128251|2.787724|2.370310|2.312199|19.111632|6.938848|0.122895|5.346687|6.926331|9.052586|17.759492|8.713184|5.603703|4.866769|6.628739|7.794924|0.127236|4.118368|7.137482|4.476611|2.695257|2.327982|2.256358|1.960151|1.792301|1.826796|2.059892|2.107156|2.441004|2.492457|2.171945|1.927655|1.901824|0.081158|0.090146|0.102561|0.078514|0.059890|0.057801|0.165655|0.114659|0.161749|0.217090|0.148173|0.500000| |2.504957|2.724642|0.075148|2.388963|2.172249|1.946245|1.943445|15.702100|4.661411|0.091653|3.622029|4.072124|5.683411|8.739838|17.752391|9.178065|5.607503|7.608563|6.868621|0.111065|7.433234|14.652180|6.674681|3.873750|3.079330|2.884180|2.390414|2.160068|2.237120|2.626964|2.729374|3.363298|3.454051|2.823119|2.417379|2.382889|0.061209|0.069044|0.072516|0.060048|0.049977|0.050015|0.118998|0.085563|0.100497|0.111235|0.098890|0.210662|0.500000| 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