Version2.1 2021-01-13T06:39:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 04-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1ccc(cc1)[C@@H](c2cccs2)NCC(=O)NN3C(=O)C4(CCC(CC4)C)NC3=O C12995196 RHF 6-31G(d) (6D,7F) CCc1ccc(cc1)[C@@H](c2cccs2)NCC(=O)NN3C(=O)C4(CCC(CC4)C)NC3=O C01[X(C24H30N4O3S1)] 180 C1 544 CCc1ccc(cc1)[C@@H](c1cccs1)NCC(=O)NN1C(=O)NC2(C1=O)CCC(CC2)C CCc1ccc(cc1)[C@@H](c1cccs1)NCC(=O)NN1C(=O)NC2(C1=O)CCC(CC2)C CCc1ccc(cc1)[C@H](NCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c4sccc4 InChIKey=JCLQITIEAWJKMR-DLQTWLKSSA-N InChI=1S/C24H30N4O3S/c1-3-17-6-8-18(9-7-17)21(19-5-4-14-32-19)25-15-20(29)27-28-22(30)24(26-23(28)31)12-10-16(2)11-13-24/h4-9,14,16,21,25H,3,10-13,15H2,1-2H3,(H,26,31)(H,27,29)/t16?,21-,24?/m0/s1 InChI=1/C24H30N4O3S/c1-3-17-6-8-18(9-7-17)21(19-5-4-14-32-19)25-15-20(29)27-28-22(30)24(26-23(28)31)12-10-16(2)11-13-24/h4-9,14,16,21,25H,3,10-13,15H2,1-2H3,(H,26,31)(H,27,29)/t16?,21-,24?/m0/s1/f/h26-27H CCc1ccc(cc1)[C@@H](c2cccs2)NCC(=O)NN3C(=O)C4(CCC(CC4)C)NC3=O C01[X(C24H30N4O3S1)] 180 C01 544 CCc1ccc(cc1)[C@@H](c1cccs1)NCC(=O)NN1C(=O)NC2(C1=O)CCC(CC2)C CC[C]1[CH][CH][C]([CH][CH]1)[C@@H](C1=[CH][CH]=CS1)NCC(=O)NN1C(=O)N[C@@]2(C1=O)CC[C@H](CC2)C CC[C]1[CH][CH][C]([CH][CH]1)[C@H](NCC(=O)NN2C(=O)N[C@]3(CC[C@@H](C)CC3)C2=O)c4sccc4 InChIKey=JCLQITIEAWJKMR-LYAKXMMSSA-N InChI=1S/C24H30N4O3S/c1-3-17-6-8-18(9-7-17)21(19-5-4-14-32-19)25-15-20(29)27-28-22(30)24(26-23(28)31)12-10-16(2)11-13-24/h4-9,14,16,21,25H,3,10-13,15H2,1-2H3,(H,26,31)(H,27,29)/t16-,21-,24+/m0/s1 InChI=1/C24H30N4O3S/c1-3-17-6-8-18(9-7-17)21(19-5-4-14-32-19)25-15-20(29)27-28-22(30)24(26-23(28)31)12-10-16(2)11-13-24/h4-9,14,16,21,25H,3,10-13,15H2,1-2H3,(H,26,31)(H,27,29)/t16-,21-,24+/m0/s1/f/h26-27H 3278.0566333698 -1766.2378281 1-A 25079.2203 121 423 544 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0.5583 0.8299 0.6785 0.8021 0.6938 0.8190 0.8107 0.7208 0.8571 0.8375 0.4553 0.7369 0.8571 0.8338 0.4073 0.8346 0.8566 0.5855 0.8566 0.5712 0.8077 0.8415 0.7791 0.4816 0.8568 0.6573 0.7925 0.7876 0.4380 0.2147 0.5687 0.8560 0.4902 0.2218 0.0126 0.1956 0.1251 0.7519 0.3271 0.5385 0.6175 0.8571 0.1502 0.6210 0.8571 0.7326 0.8463 0.8570 0.8569 0.7240 0.4256 0.7639 0.2803 0.4808 0.3575 0.3647 0.2640 0.3216 0.3789 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 6 6 6 6 6 6 6 6 6 1 6 6 6 6 16 7 6 6 8 7 7 6 8 6 6 6 6 6 6 6 7 6 8 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 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 14.00307 12.00000 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 8273.5088 37886.0968 42922.0571 0.99997 -0.00354 -0.00675 0.00343 0.99988 -0.01540 0.00680 0.01537 0.99986 1 0.01047 0.00229 0.00202 0.21813 0.04764 0.04205 16.29 18.34 21.86 33.09 51.14 60.52 68.48 71.75 87.57 107.68 121.93 128.44 141.81 165.52 182.59 243.71 259.09 290.15 311.22 316.48 332.61 334.34 365.02 368.98 395.52 435.27 447.06 475.19 508.46 542.28 549.21 552.13 576.46 597.05 620.14 649.79 659.82 662.86 669.44 691.54 720.16 768.82 816.26 839.82 854.99 880.76 929.86 953.91 967.35 990.70 1005.56 1012.49 1019.80 1132.08 1148.34 1154.94 1165.08 1170.85 1172.01 1197.44 1213.32 1226.38 1229.37 1237.30 1243.42 1265.75 1325.95 1346.64 1375.63 1387.18 1412.38 1418.64 1428.70 1481.28 1491.82 1497.78 1506.65 1517.52 1538.32 1576.27 1584.87 1590.99 1603.16 1607.52 1611.73 1616.75 1624.16 1653.82 1692.14 1704.28 1720.29 1727.85 1731.36 1741.11 1785.87 1789.94 1834.42 1835.52 1861.21 1867.43 1876.24 1883.08 1893.15 1897.84 1916.03 1936.35 1952.28 1983.54 1997.48 2000.76 2016.12 2038.45 2074.59 2077.60 2101.17 2110.43 2120.71 2125.50 2154.09 2159.53 2192.42 2198.38 2200.18 2235.36 2244.73 2244.94 2254.07 2264.27 2276.20 2341.35 2353.43 2355.51 2358.17 2360.33 2362.33 2363.41 2365.43 2366.95 2371.52 2378.99 2379.91 2401.55 2434.61 2446.88 2534.20 2541.40 2623.73 2870.68 2896.92 2978.45 4544.83 4559.82 4573.43 4586.93 4600.36 4600.65 4605.06 4617.50 4633.05 4639.88 4655.45 4657.02 4659.10 4662.77 4686.31 4695.11 4697.02 4699.84 4709.18 4710.92 4817.25 4820.03 4862.78 4867.66 4893.97 4909.97 4952.63 5441.29 5580.53 5614.08 0.555779 0.584792 0.585736 0.489894 -1765.682049 -1765.653036 -1765.652092 -1765.747934 3.214556D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE CCc1ccc(cc1)[C@@H](c2cccs2)NCC(=O)NN3C(=O)C4(CCC(CC4)C)NC3=O C12995196 RHF 6-31G(d) (6D,10F) C1 454.203863 |X|Y|Z| 142.047714 61.917739 32.678047 65.993598 26 6 7 16 21 4 1 |36.858105| |12.422408|36.858105| |7.504929|12.584362|36.858105| |5.663040|7.530946|13.704408|36.858105| |4.158945|5.004411|7.884583|13.774057|36.858105| |3.726209|4.395758|6.755054|7.889302|13.693787|36.858105| |4.148378|4.999618|7.874608|6.913977|7.995470|13.714282|36.858105| |5.640767|7.532871|13.729483|8.016987|6.925767|7.895956|13.742510|36.858105| |2.895108|3.248707|4.378595|4.987017|7.492753|12.439025|7.486486|4.984089|36.858105| |2.835674|3.054976|4.002741|4.538793|6.449371|8.971999|6.241924|4.462338|17.519861|0.500000| |2.552536|2.870247|3.690448|4.416762|6.448792|7.468300|5.028322|3.871181|12.533915|0.253289|36.858105| |2.311687|2.522935|3.114439|3.739148|5.083656|5.258316|3.858747|3.163093|7.417527|0.202017|14.135206|36.858105| |2.069207|2.267290|2.708974|3.218352|4.084175|4.026351|3.148596|2.698095|5.009488|0.131349|8.172348|13.250433|36.858105| |2.068497|2.318753|2.766635|3.254221|4.059630|4.020471|3.200663|2.760460|4.787602|0.116869|7.661687|8.247241|14.184772|36.858105| |2.364194|2.735476|3.403518|3.974042|5.203622|5.544170|4.260582|3.505589|6.667626|0.142289|10.952649|7.478929|7.462396|11.029906|388.023441| |2.607813|2.917605|3.768349|3.927232|5.100864|7.777734|6.813691|4.564285|13.119988|0.258900|7.654033|5.345002|4.089522|4.094739|40.376964|53.358707| |2.204218|2.399797|2.950183|3.085130|3.836287|5.053448|4.546905|3.418286|7.782965|0.202156|6.310101|5.146316|4.048528|3.922287|34.566158|18.022544|36.858105| |2.006162|2.183089|2.605084|2.631908|3.101691|3.926589|3.856527|3.045929|5.076166|0.130871|4.391556|3.733371|3.206236|3.234417|27.948633|10.748214|12.581862|36.858105| 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|17.541217|8.771686|5.477839|4.425621|3.410656|3.093882|3.404420|4.414929|2.492848|0.067826|2.242812|2.054548|1.869286|1.876483|15.044773|3.108156|1.965013|1.813190|3.255573|2.238014|2.057922|1.492114|2.765715|1.366265|1.399386|1.276618|1.187722|1.167925|1.259176|1.098140|1.810657|1.409713|2.478904|0.500000| |17.552440|8.766152|6.798526|5.980148|4.381627|3.758160|3.954005|5.013640|2.947520|0.081574|2.630231|2.422269|2.160617|2.130768|17.031817|3.521652|2.203717|1.976405|3.490501|2.427673|2.196631|1.571993|2.906663|1.424420|1.440733|1.305000|1.213282|1.204188|1.307806|1.116619|1.900799|1.498056|2.650912|0.301100|0.500000| |17.553935|8.767980|6.799883|5.035030|3.965750|3.758497|4.366714|5.943171|2.947075|0.081189|2.531434|2.285605|2.022481|2.009213|16.402514|3.677140|2.284745|2.089106|3.722965|2.564651|2.328978|1.691492|3.170544|1.523932|1.554045|1.398146|1.298822|1.281859|1.398192|1.188633|2.004737|1.570288|2.742922|0.301070|0.301870|0.500000| 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|2.291102|2.438676|2.979307|3.539294|4.688010|4.841110|3.654797|3.026300|6.645605|0.213309|8.930946|17.722378|8.584593|5.737055|37.756671|6.658205|4.893613|3.547545|5.533988|4.299790|3.549286|2.269054|3.951404|1.992931|1.876750|1.661917|1.528191|1.590335|1.774715|1.382738|2.855248|2.454584|4.676852|0.056518|0.067374|0.063472|0.065715|0.062105|0.091265|0.154497|0.095489|0.072895|0.500000| |1.906113|2.056704|2.403070|2.823098|3.444458|3.347501|2.707848|2.373853|4.009128|0.109688|5.704478|8.572872|17.744869|8.917503|37.710844|4.613450|3.445663|2.816415|4.625741|3.478965|3.042026|1.950102|3.318303|1.786791|1.698339|1.545161|1.418943|1.470547|1.600011|1.307290|2.625744|2.224496|4.375928|0.048246|0.055567|0.051728|0.057270|0.053122|0.076497|0.113855|0.071121|0.058564|0.201416|0.500000| |1.910838|2.139802|2.492224|2.881764|3.431900|3.358663|2.786294|2.468279|3.813221|0.094655|5.396002|5.688511|8.771608|17.787231|55.338593|4.645897|3.312308|2.864839|4.989264|3.410190|3.067453|1.979945|3.327566|1.854878|1.810626|1.661749|1.495567|1.521707|1.632559|1.386083|2.749552|2.305222|4.566628|0.048692|0.054466|0.051337|0.060403|0.056242|0.077695|0.108570|0.073192|0.061177|0.122557|0.203578|0.500000| |2.564344|2.939521|3.768276|3.858348|4.850666|7.059372|6.623709|4.588552|9.283420|0.182092|6.857694|4.759082|3.902963|4.148863|43.868296|25.899389|9.451974|7.625160|14.229810|6.744553|5.420522|3.496099|6.077262|2.950536|2.936644|2.442624|2.114645|2.122890|2.421482|1.849332|4.093868|3.564848|6.390549|0.062848|0.069730|0.073111|0.075669|0.080012|0.089823|0.121499|0.212598|0.113030|0.116559|0.089654|0.097918|0.500000| |2.188309|2.328535|2.836834|2.964129|3.645403|4.685110|4.251559|3.261180|6.913264|0.213852|5.480889|4.874667|3.763184|3.485025|28.840935|12.522501|17.546277|8.887658|10.586644|10.211124|6.660035|3.990430|7.043271|3.119653|2.813401|2.323045|2.106005|2.228509|2.648772|1.820955|4.345129|3.985314|7.110776|0.054142|0.061273|0.063591|0.060048|0.062209|0.072282|0.098264|0.132229|0.082920|0.139453|0.091672|0.082407|0.182716|0.500000| |2.059238|2.245131|2.729299|2.926122|3.656522|4.537595|3.909975|3.050295|6.959131|0.179461|7.019354|6.042877|4.845279|4.648285|39.140901|12.154245|17.445865|9.062035|11.651625|9.123565|6.499664|3.710822|6.131743|3.088072|2.820758|2.372862|2.107779|2.215756|2.565282|1.844416|4.573069|4.349027|8.495554|0.051337|0.057641|0.058503|0.059144|0.060070|0.072263|0.102135|0.116216|0.076726|0.153252|0.112804|0.107121|0.209768|0.301946|0.500000| |1.752773|1.851685|2.152888|2.198634|2.548183|3.044631|2.935473|2.431691|3.845763|0.109666|3.522109|3.322584|2.900602|2.783117|21.781115|6.616335|7.403622|9.216878|10.847662|26.067924|12.966679|6.168057|9.755018|4.446007|3.570772|2.865536|2.620448|2.919073|3.674855|2.202192|6.447128|6.624159|11.083837|0.044418|0.048593|0.050811|0.048335|0.050500|0.055197|0.069364|0.091392|0.064474|0.092998|0.074004|0.069480|0.121765|0.223723|0.188620|0.500000| |1.583246|1.715719|1.911631|1.851478|2.006452|2.323792|2.450066|2.181727|2.524886|0.065688|2.349092|2.105484|1.979683|2.077432|16.996128|4.239978|3.340549|4.508887|9.878542|6.148318|7.891761|6.991421|10.173784|8.833211|17.556056|8.779702|5.462512|4.843949|5.501084|4.056437|9.681858|5.893508|8.231365|0.041104|0.042375|0.045671|0.045025|0.049007|0.046839|0.052916|0.077186|0.061274|0.055745|0.050528|0.054960|0.093697|0.083994|0.086482|0.103037|0.500000| |1.530601|1.631744|1.794945|1.719626|1.839534|2.116387|2.265196|2.050675|2.262471|0.060232|2.070390|1.880403|1.753060|1.807054|14.572743|3.719778|2.907924|3.747085|7.536761|5.400402|6.795558|7.144992|12.202887|8.921992|17.556445|8.841331|6.763885|5.698672|6.847865|4.509192|7.645425|4.590151|6.451483|0.039920|0.040876|0.044592|0.042554|0.046759|0.043629|0.048326|0.071570|0.058485|0.050682|0.045176|0.047693|0.079483|0.076443|0.074086|0.093728|0.302938|0.500000| |1.316189|1.411945|1.542750|1.511595|1.621226|1.815458|1.871861|1.708004|1.960227|0.051769|1.891725|1.751474|1.693409|1.773393|13.876124|3.115098|2.469536|3.054053|6.064569|4.359598|5.490286|4.494182|6.700188|6.703974|8.806832|17.479783|8.836227|6.782148|5.636837|6.951224|9.001868|4.699301|7.100690|0.034566|0.035460|0.037652|0.037558|0.040172|0.038969|0.043509|0.056947|0.047765|0.046622|0.044120|0.047948|0.067422|0.063786|0.066925|0.079127|0.213219|0.173238|0.500000| |1.356676|1.455359|1.576881|1.521356|1.610869|1.805342|1.901958|1.758632|1.905910|0.050249|1.806963|1.657333|1.588622|1.664127|13.202869|3.024547|2.324804|2.839054|5.733215|3.946747|4.756670|4.105147|6.629660|5.485591|8.875912|17.541997|8.811128|5.505064|4.846344|6.875640|6.335684|3.689772|5.622839|0.035754|0.036248|0.038986|0.038527|0.041838|0.039128|0.042763|0.058237|0.049948|0.044210|0.041253|0.044841|0.065742|0.060356|0.061685|0.071311|0.212292|0.215105|0.304645|0.500000| |1.269831|1.337053|1.441804|1.392377|1.472412|1.644833|1.729671|1.603051|1.743955|0.047064|1.639382|1.528729|1.452896|1.489853|11.616960|2.737296|2.141820|2.575075|4.902044|3.787374|4.611316|4.239909|7.198928|5.701751|6.868663|8.929409|17.480819|8.926126|6.868845|8.924786|5.900766|3.400168|5.079306|0.033518|0.034096|0.036771|0.035250|0.038207|0.035924|0.039205|0.052955|0.045603|0.041509|0.038104|0.039904|0.057656|0.057525|0.056458|0.070270|0.140433|0.203060|0.174344|0.215524|0.500000| |1.203310|1.268870|1.382996|1.366031|1.469453|1.634590|1.665381|1.518568|1.786566|0.048428|1.726597|1.639667|1.579972|1.613374|12.272899|2.792078|2.281107|2.751912|5.055068|4.242613|5.448558|4.491129|6.718423|6.735854|5.652794|6.790226|8.832251|17.488093|8.828697|6.937299|9.066680|4.587351|6.853206|0.031624|0.032706|0.034553|0.033731|0.035751|0.035414|0.039790|0.050368|0.042258|0.044501|0.041787|0.043442|0.058332|0.061174|0.062201|0.080794|0.126524|0.131464|0.198886|0.139282|0.174271|0.500000| |1.172439|1.225319|1.325828|1.300028|1.386996|1.539120|1.583848|1.457261|1.662404|0.045487|1.585918|1.508772|1.441934|1.460460|11.120910|2.578055|2.079144|2.463457|4.477975|3.799198|4.699169|4.086888|6.636208|5.491449|4.846830|5.505675|8.814545|17.538916|8.870158|6.883970|6.353095|3.593009|5.413768|0.030906|0.031815|0.033848|0.032453|0.034603|0.033733|0.037396|0.047978|0.040880|0.041325|0.038232|0.039175|0.053332|0.056776|0.055847|0.073123|0.106737|0.127542|0.139253|0.123326|0.215378|0.304253|0.500000| |1.363025|1.424310|1.559286|1.516553|1.628870|1.847236|1.928652|1.748478|2.009068|0.055180|1.861445|1.745095|1.629222|1.640542|12.769578|3.207878|2.614573|3.229542|5.833274|5.173765|6.694209|7.089063|12.240806|8.928457|6.839084|5.690517|6.755431|8.831538|17.554350|4.506213|7.657139|4.475017|6.255514|0.035632|0.036868|0.039751|0.037289|0.040255|0.038869|0.043436|0.059795|0.049273|0.047999|0.042698|0.043307|0.065782|0.072039|0.067851|0.096241|0.140457|0.203442|0.131121|0.127469|0.202803|0.173354|0.214704|0.500000| |1.309705|1.369158|1.507139|1.488634|1.616298|1.824320|1.861084|1.672399|2.026803|0.055979|1.915474|1.823106|1.715191|1.716468|13.120166|3.214621|2.711884|3.334525|5.804269|5.626658|7.628470|6.893013|10.185787|8.850987|5.500300|4.844522|5.467977|8.804622|17.554947|4.061366|9.738628|5.517626|7.610673|0.034173|0.035722|0.037954|0.036065|0.038349|0.038312|0.043629|0.057040|0.046438|0.050259|0.045253|0.045396|0.065367|0.075037|0.072243|0.108624|0.123599|0.140474|0.126345|0.106766|0.140490|0.214387|0.212691|0.302451|0.500000| 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