Version2.0 2019-11-12T02:00:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 30-Sep-2019 #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@@H](CCSC)c2[nH]c3ccccc3n2)c4ccc5ccccc5c4 C12524790 RHF 6-31G(d) (6D,7F) C[C@@]1(C(=O)N(C(=O)N1)CC(=O)N[C@@H](CCSC)c2[nH]c3ccccc3n2)c4ccc5ccccc5c4 C01[X(C27H27N5O3S1)] 183 C1 598 CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)cccc2 CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)cccc2 CSCC[C@H](NC(=O)CN1C(=O)N[C@](C)(C1=O)c2ccc3ccccc3c2)c4[nH]c5ccccc5n4 InChIKey=AXZPALHYMKZWQS-CUNXSJBXSA-N InChI=1S/C27H27N5O3S/c1-27(19-12-11-17-7-3-4-8-18(17)15-19)25(34)32(26(35)31-27)16-23(33)28-22(13-14-36-2)24-29-20-9-5-6-10-21(20)30-24/h3-12,15,22H,13-14,16H2,1-2H3,(H,28,33)(H,29,30)(H,31,35)/t22-,27-/m0/s1 InChI=1/C27H27N5O3S/c1-27(19-12-11-17-7-3-4-8-18(17)15-19)25(34)32(26(35)31-27)16-23(33)28-22(13-14-36-2)24-29-20-9-5-6-10-21(20)30-24/h3-12,15,22H,13-14,16H2,1-2H3,(H,28,33)(H,29,30)(H,31,35)/t22-,27-/m0/s1/f/h28-29,31H C[C@@]1(C(=O)N(C(=O)N1)CC(=O)N[C@@H](CCSC)c2[nH]c3ccccc3n2)c4ccc5ccccc5c4 C01[X(C27H27N5O3S1)] 183 C01 598 CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)CN1C(=O)N[C@@](C1=O)(C)c1ccc2c(c1)cccc2 CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)CN1C(=O)N[C@@](C1=O)(C)C1=C[C@@H]2[C@H](C=C1)C=CC=C2 CSCC[C@H](NC(=O)CN1C(=O)N[C@](C)(C1=O)C2=C[C@H]3C=CC=C[C@H]3C=C2)c4[nH]c5ccccc5n4 InChIKey=JFJOQSMRZLLYAT-QHBRNCKPSA-N InChI=1S/C27H29N5O3S/c1-27(19-12-11-17-7-3-4-8-18(17)15-19)25(34)32(26(35)31-27)16-23(33)28-22(13-14-36-2)24-29-20-9-5-6-10-21(20)30-24/h3-12,15,17-18,22H,13-14,16H2,1-2H3,(H,28,33)(H,29,30)(H,31,35)/t17-,18+,22-,27-/m0/s1 InChI=1/C27H29N5O3S/c1-27(19-12-11-17-7-3-4-8-18(17)15-19)25(34)32(26(35)31-27)16-23(33)28-22(13-14-36-2)24-29-20-9-5-6-10-21(20)30-24/h3-12,15,17-18,22H,13-14,16H2,1-2H3,(H,28,33)(H,29,30)(H,31,35)/t17-,18+,22-,27-/m0/s1/f/h28-29,31H 3859.0467996624 -1932.6312315 1-A 23334.1294 132 466 598 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.93194 -20.56471 -20.55288 -20.54564 -15.62806 -15.60991 -15.60492 -15.60321 -15.53986 -11.40061 -11.38030 -11.37449 -11.31681 -11.30470 -11.30157 -11.29577 -11.25898 -11.25875 -11.25532 -11.25024 -11.24612 -11.24566 -11.24495 -11.24148 -11.23987 -11.23947 -11.23946 -11.23832 -11.23799 -11.23795 -11.23680 -11.23613 -11.22700 -11.22305 -11.22141 -11.21647 -8.94229 -6.62527 -6.62387 -6.62176 -1.45183 -1.42023 -1.41947 -1.34743 -1.32144 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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 60 61 62 63 6 6 6 8 7 6 8 7 6 6 8 7 6 1 6 6 16 6 6 7 1 6 6 6 6 6 6 7 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 1 1 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 31.97207 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 15690.6470 30622.0076 38657.5440 0.99991 -0.01316 -0.00322 0.01317 0.99990 0.00549 0.00315 -0.00553 0.99998 1 0.00552 0.00283 0.00224 0.11502 0.05894 0.04669 7.82 12.44 16.22 42.77 52.14 53.65 58.16 61.80 70.67 99.37 108.40 141.20 147.84 164.00 204.37 225.63 231.63 255.63 269.62 281.92 296.93 309.70 328.59 347.50 369.97 385.01 407.12 425.11 440.98 465.42 485.56 510.68 522.22 551.13 624.00 624.50 637.88 663.65 673.23 689.52 697.73 744.46 773.37 782.62 807.84 833.52 841.06 874.76 904.89 916.31 920.80 936.63 977.46 977.96 988.17 1025.75 1081.80 1094.91 1119.85 1136.86 1154.87 1180.13 1189.45 1208.83 1213.49 1217.39 1223.26 1228.65 1231.30 1233.88 1250.47 1286.57 1333.24 1366.99 1386.79 1390.83 1401.63 1405.08 1459.97 1473.33 1480.13 1486.53 1496.98 1530.63 1545.03 1547.41 1551.86 1568.53 1579.88 1580.64 1586.07 1594.99 1609.59 1616.50 1628.66 1648.11 1677.76 1685.45 1726.78 1732.30 1766.03 1775.00 1780.54 1801.95 1835.90 1844.12 1860.13 1873.99 1883.84 1899.28 1945.15 1947.39 1954.70 1975.22 1990.42 1995.72 2008.67 2031.79 2036.54 2059.11 2073.43 2130.42 2136.54 2155.55 2166.82 2169.48 2176.49 2189.88 2235.92 2241.26 2245.39 2255.63 2298.23 2299.76 2307.93 2325.09 2328.03 2339.61 2345.58 2349.67 2351.33 2360.79 2363.79 2369.04 2392.03 2414.89 2457.59 2523.75 2564.19 2570.20 2606.30 2634.17 2660.72 2792.75 2862.31 2946.21 4634.77 4636.41 4642.74 4660.04 4703.11 4709.28 4711.35 4729.00 4749.51 4753.68 4769.38 4782.77 4783.77 4825.46 4830.15 4833.12 4840.13 4850.42 4855.17 4868.87 4874.31 4881.73 4888.63 4905.59 5545.49 5570.09 5607.28 0.544310 0.574983 0.575927 0.475303 -1932.086921 -1932.056249 -1932.055305 -1932.155928 3.374912D-04 MUNgauss RevisionA1.9 retrievium 12-Nov-2019 DUDE C[C@@]1(C(=O)N(C(=O)N1)CC(=O)N[C@@H](CCSC)c2[nH]c3ccccc3n2)c4ccc5ccccc5c4 C12524790 RHF 6-31G(d) (6D,10F) C1 501.183426 |X|Y|Z| 120.396186 80.988950 47.745746 77.504049 28 6 7 23 5 |36.858105| |12.394135|36.858105| |7.590453|12.413050|36.858105| |6.187849|7.798254|16.020223|73.516695| |5.666180|8.152644|13.934965|14.873509|53.358707| |5.633309|8.098257|8.323035|9.872217|18.649264|36.858105| |4.296992|5.430719|5.559579|7.498176|11.306298|15.984843|73.516695| |7.741130|13.135068|8.323932|9.807750|11.807100|14.084356|14.771159|53.358707| |4.057434|5.114825|7.708073|11.768294|18.101867|7.683504|11.797713|7.275088|36.858105| |3.369325|4.324159|5.887558|9.657630|10.614404|5.848132|9.576903|6.106909|12.483679|36.858105| |3.437687|4.625591|5.901915|9.434207|9.605345|5.838217|9.269329|6.514463|7.970261|15.844427|73.516695| |2.759001|3.330110|4.269696|7.444260|7.097718|4.262670|7.444262|4.671528|7.871910|14.148081|15.080960|53.358707| |2.361839|2.813747|3.404247|6.026524|5.285835|3.391386|5.991333|3.922242|4.998060|7.732768|12.067613|17.749090|36.858105| |2.377601|2.880499|3.383570|5.825081|5.268180|3.518825|6.283293|4.093211|4.705055|7.391601|13.524623|12.678704|17.604987|0.500000| |2.039883|2.352760|2.762606|4.881443|4.279632|2.845216|5.189101|3.317829|3.953746|5.152729|8.035107|10.560654|12.452921|0.246282|36.858105| |1.996755|2.293954|2.629780|4.507660|4.188863|2.908466|5.539683|3.341292|3.804644|4.685281|7.369184|8.578353|7.504355|0.195817|12.461578|36.858105| |1.701819|1.900693|2.134264|3.698729|3.310250|2.329038|4.432605|2.746714|2.893963|3.288278|5.290854|5.566182|4.592861|0.119723|6.936351|10.483517|388.023441| |1.659638|1.842806|2.021878|3.436524|3.165108|2.308827|4.524859|2.722445|2.686556|2.942001|4.819258|4.642521|3.586548|0.099162|4.568139|6.862298|74.901038|36.858105| |2.285705|2.693512|3.260637|6.060963|4.728501|2.980766|5.083152|3.599369|4.228787|5.968049|10.180508|10.605377|12.616862|0.250735|7.558490|4.916328|25.755969|2.873065|36.858105| |2.479323|2.974250|3.604780|6.846755|4.974591|3.102767|5.120794|3.856655|4.196444|5.849252|11.229177|8.472450|7.634365|0.196011|5.026536|3.806261|20.774779|2.450686|13.999186|53.358707| |2.760643|3.425680|4.172913|7.783140|5.705437|3.540892|5.727611|4.421387|4.655569|6.763818|14.852515|8.558673|6.946136|0.198158|4.524370|3.657726|19.727766|2.400393|9.087452|26.015833|0.500000| |2.244019|2.604883|3.082035|6.018859|4.112320|2.599510|4.292629|3.317281|3.365186|4.217197|7.839087|6.102909|5.239144|0.133763|4.064072|3.143857|18.308662|2.162896|8.679901|18.853232|0.247024|36.858105| |2.198809|2.515791|2.897698|5.740480|3.725787|2.385224|3.899019|3.136148|2.915323|3.455834|6.556528|4.747083|3.835912|0.102088|3.137050|2.566451|15.422537|1.872214|5.336363|10.228712|0.179321|13.706906|36.858105| |1.938468|2.159564|2.447246|4.832081|3.161911|2.051276|3.390451|2.707111|2.472507|2.830928|5.224134|3.968551|3.194360|0.084181|2.772215|2.291869|14.255038|1.729220|4.254880|7.007016|0.123989|8.081130|13.819960|36.858105| |1.777598|1.962291|2.231135|4.362512|2.946810|1.918462|3.215324|2.498380|2.352943|2.683371|4.815032|3.905008|3.201803|0.082384|2.899014|2.358552|14.981282|1.784726|4.283773|6.352798|0.108581|6.956721|7.849353|13.581875|36.858105| |1.800427|2.002347|2.309241|4.474259|3.122692|2.022678|3.421978|2.585325|2.565351|2.986969|5.245665|4.540893|3.866638|0.096078|3.559524|2.771843|17.518759|2.026013|5.464384|7.367704|0.118725|7.889984|6.713915|7.864179|13.826026|36.858105| |2.007108|2.282156|2.685619|5.185834|3.677443|2.348566|3.960603|2.958942|3.088579|3.782734|6.648617|5.899452|5.293206|0.127342|4.511050|3.330502|19.959862|2.277902|8.985746|11.825998|0.166953|13.668995|7.810864|6.908787|8.024825|13.684165|36.858105| |2.030600|2.325170|2.763699|5.213116|3.935891|2.514863|4.316545|3.086179|3.446856|4.383800|7.379287|7.554365|7.654191|0.165009|6.644084|4.345827|25.032101|2.722587|14.831376|11.710930|0.167717|8.376220|5.296540|4.619424|5.135336|7.570896|13.757699|53.358707| |7.493666|12.452324|7.557707|11.077230|7.508337|5.485077|7.430827|10.431480|4.057042|3.846100|7.829069|4.138189|2.697330|0.078108|2.239917|2.156345|12.753697|1.728701|2.660944|4.142694|0.099107|2.702217|2.687241|2.283485|2.029495|2.034869|2.310251|3.131207|36.858105| |6.213242|7.469795|6.053234|10.740862|5.948706|4.057795|5.802535|6.820938|3.493471|3.366239|6.692882|3.768487|2.505103|0.071332|2.094691|1.978965|11.874475|1.590117|2.565555|4.068647|0.095669|2.758546|2.848479|2.435383|2.125975|2.086879|2.333947|3.078543|13.366228|36.858105| |4.393937|5.009322|4.329421|7.810994|4.676792|3.272992|4.903523|5.288160|2.903260|2.914177|5.865697|3.365341|2.314736|0.066506|1.953222|1.839925|11.146651|1.491646|2.409809|3.857986|0.089926|2.680863|2.854654|2.459949|2.117048|2.042656|2.255462|2.926531|7.879592|14.055842|36.858105| 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|6.809907|8.777300|5.857902|7.705058|8.289470|9.338789|13.034724|26.075556|4.282891|3.722754|7.045243|4.051813|2.564997|0.074795|2.218902|2.265556|13.471357|1.907230|2.355199|3.404477|0.078591|2.182156|2.078709|1.816358|1.683644|1.736352|1.965640|2.785646|6.409727|4.410104|3.581290|3.542110|2.843098|2.672894|2.974135|3.760361|4.346168|6.285874|0.178184|0.193740|0.138183|0.500000| |3.647163|4.364856|5.764103|8.816269|12.636138|7.259279|13.151207|6.645948|17.622643|8.877727|10.990715|9.620811|4.646526|0.122142|3.950386|4.042498|22.011223|2.949298|3.767860|4.880296|0.107350|2.938652|2.554541|2.213743|2.141482|2.348200|2.781994|4.296344|3.481798|2.997284|2.542020|2.404708|2.063044|1.937446|2.052030|2.369895|2.633247|3.184405|0.109483|0.087355|0.091951|0.113960|0.500000| 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|1.980577|2.296471|2.580440|4.368495|4.092383|2.918973|5.606636|3.383217|3.579705|4.486084|7.507473|7.538906|6.818592|0.210068|8.835010|17.564810|56.436390|6.542107|4.613020|5.083438|0.102059|3.061669|2.528881|2.243245|2.277945|2.635092|3.158789|5.425466|2.188831|1.992829|1.867483|1.884412|1.729312|1.706894|1.826879|2.005532|2.048153|2.224599|0.055452|0.051337|0.052159|0.064199|0.104338|0.089370|0.137902|0.173104|0.213307|0.500000| |2.158191|2.483315|2.875201|4.855445|4.736378|3.292530|6.413593|3.673354|4.446131|5.278796|7.867306|9.596631|6.849959|0.176850|8.785103|17.589584|56.501257|6.543479|4.506211|4.937613|0.099355|2.979060|2.463981|2.190951|2.228980|2.579894|3.083930|5.318380|2.280292|2.067202|1.895082|1.873431|1.695675|1.649306|1.752659|1.942508|2.027809|2.254356|0.061638|0.055157|0.056637|0.068849|0.138308|0.110991|0.195443|0.207930|0.173150|0.302291|0.500000| 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|6.588296|6.966354|6.302824|12.471318|5.939751|3.866356|5.539762|6.243683|3.542367|3.311720|6.331934|3.753248|2.464710|0.068796|2.073680|1.945247|11.748365|1.563868|2.546580|4.007395|0.092382|2.758887|2.857309|2.470105|2.164614|2.119781|2.353969|3.090719|8.791826|17.760679|9.060700|5.623687|4.151674|3.294258|3.135072|3.606215|4.930916|5.659142|0.139294|0.156465|0.232064|0.111193|0.083948|0.099595|0.072525|0.056397|0.053902|0.053760|0.056625|0.040008|0.043476|0.044998|0.089585|0.067416|0.054871|0.053268|0.500000| 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