Version2.0 2020-07-30T01:11:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1[nH]c(=O)c2c(csc2n1)c3ccco3)[NH2+][C@H](c4ccccc4)C(C)C C12786590 RHF 6-31G(d) (6D,7F) C[C@H](c1[nH]c(=O)c2c(csc2n1)c3ccco3)[NH2+][C@H](c4ccccc4)C(C)C C01[X(C22H24N3O2S1)] 150 C1 472 CC([C@@H](c1ccccc1)[NH2+][C@@H](c1nc2scc(c2c(=O)[nH]1)c1ccco1)C)C CC([C@@H](c1ccccc1)[NH2+][C@@H](c1nc2scc(c2c(=O)[nH]1)c1ccco1)C)C CC(C)[C@H]([NH2+][C@H](C)C1=Nc2scc(c3occc3)c2C(=O)N1)c4ccccc4 InChIKey=XHWOGEAKYCOZDM-KUHUBIRLSA-O InChI=1S/C22H23N3O2S/c1-13(2)19(15-8-5-4-6-9-15)23-14(3)20-24-21(26)18-16(12-28-22(18)25-20)17-10-7-11-27-17/h4-14,19,23H,1-3H3,(H,24,25,26)/p+1/t14-,19+/m1/s1 InChI=1/C22H23N3O2S/c1-13(2)19(15-8-5-4-6-9-15)23-14(3)20-24-21(26)18-16(12-28-22(18)25-20)17-10-7-11-27-17/h4-14,19,23H,1-3H3,(H,24,25,26)/p+1/t14-,19+/m1/s1/fC22H24N3O2S/h23-24H/q+1 C[C@H](c1[nH]c(=O)c2c(csc2n1)c3ccco3)[NH2+][C@H](c4ccccc4)C(C)C C01[X(C22H24N3O2S1)] 150 C01 472 CC([C@@H](c1ccccc1)[NH2+][C@@H](c1nc2scc(c2c(=O)[nH]1)c1ccco1)C)C C[C@H](C1=N[C]2[C]([C](=CS2)C2=[CH][CH]=CO2)C(=O)N1)[NH2][C@H]([C]1[CH][CH][CH][CH][CH]1)C(C)C CC(C)[C@H]([NH2][C@H](C)C1=N[C]2SC=C([C]2C(=O)N1)c3occc3)[C]4[CH][CH][CH][CH][CH]4 InChIKey=ARWAANWRGHLBRN-KUHUBIRLSA-N InChI=1S/C22H24N3O2S/c1-13(2)19(15-8-5-4-6-9-15)23-14(3)20-24-21(26)18-16(12-28-22(18)25-20)17-10-7-11-27-17/h4-14,19H,23H2,1-3H3,(H,24,25,26)/t14-,19+/m1/s1 InChI=1/C22H24N3O2S/c1-13(2)19(15-8-5-4-6-9-15)23-14(3)20-24-21(26)18-16(12-28-22(18)25-20)17-10-7-11-27-17/h4-14,19H,23H2,1-3H3,(H,24,25,26)/t14-,19+/m1/s1/f/h24H 2707.9266512887 -1557.4607574 1-A 14758.4238 104 368 472 |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| -92.08001 -20.69129 -20.64361 -15.83869 -15.75100 -15.71058 -11.48985 -11.47740 -11.46576 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12.00000 15.99491 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 1.00783 12.00000 1.00783 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 5439.3701 23427.2920 24149.4029 0.99995 0.00967 -0.00399 -0.00997 0.99659 -0.08189 0.00318 0.08192 0.99663 1 0.01592 0.00370 0.00359 0.33179 0.07704 0.07473 14.82 23.66 43.30 60.86 76.70 83.54 87.24 113.72 128.82 156.83 174.65 221.54 246.87 262.29 264.96 322.60 333.42 350.79 361.41 382.64 403.90 441.37 477.89 521.05 530.05 538.10 572.74 618.11 628.06 650.03 657.05 672.73 694.09 801.28 823.30 871.52 898.15 933.33 944.58 950.92 955.58 974.56 1027.97 1077.09 1083.96 1109.35 1123.29 1163.98 1191.09 1232.79 1247.35 1260.74 1268.10 1318.82 1326.03 1351.09 1375.48 1379.78 1399.86 1408.05 1421.65 1437.33 1461.15 1461.80 1477.17 1503.05 1513.24 1542.13 1556.77 1567.66 1591.93 1600.21 1615.27 1626.75 1640.78 1652.41 1709.80 1722.68 1731.50 1738.07 1751.87 1760.76 1785.46 1827.03 1856.72 1863.41 1884.83 1896.78 1904.12 1934.50 1941.56 1968.55 1985.35 2031.26 2038.97 2054.87 2115.38 2129.48 2148.10 2172.89 2207.99 2213.35 2225.95 2235.79 2251.75 2272.76 2279.71 2295.18 2336.16 2337.07 2340.08 2353.69 2360.36 2363.48 2373.75 2400.73 2405.17 2406.74 2445.96 2511.53 2568.50 2597.99 2615.98 2630.66 2637.18 2906.11 4596.26 4619.54 4627.61 4642.95 4677.19 4721.62 4728.87 4738.63 4747.56 4759.07 4769.12 4775.13 4817.87 4832.21 4867.56 4882.93 4899.49 4949.78 4966.53 4968.76 5019.02 5201.60 5377.92 5522.38 0.461595 0.485681 0.486625 0.403941 -1556.999163 -1556.975077 -1556.974132 -1557.056817 2.773268D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE C[C@H](c1[nH]c(=O)c2c(csc2n1)c3ccco3)[NH2+][C@H](c4ccccc4)C(C)C C12786590 RHF 6-31G(d) (6D,10F) C1 394.158924 |X|Y|Z| 42.844964 37.923208 107.165571 55.841025 23 6 7 8 16 18 3 1 1 |36.858105| |12.454655|36.858105| |8.815680|17.626085|0.500000| |7.475879|12.532742|0.248718|36.858105| |6.258850|7.771797|0.192547|14.148866|53.358707| |6.586911|7.286503|0.197709|9.283725|25.958731|0.500000| |4.345501|5.013552|0.129393|7.789777|18.340592|0.260229|36.858105| |3.740980|4.063261|0.109342|5.456149|11.553983|0.220836|16.058947|73.516695| |3.784985|4.487973|0.112698|6.990062|10.928456|0.161950|13.062602|14.140983|36.858105| |2.954579|3.359672|0.086537|4.589220|6.859599|0.114790|7.259814|10.809380|13.157215|36.858105| |2.724843|3.123477|0.080003|4.106026|5.600234|0.095179|5.125413|7.682938|8.273334|14.150272|36.858105| |3.109699|3.725856|0.092760|4.947572|5.973597|0.099133|4.825593|6.829054|7.416671|7.369047|10.995508|388.023441| |4.112931|5.210579|0.125110|8.496504|9.885310|0.146134|7.867177|9.528664|13.983034|8.147845|7.769674|78.768002|36.858105| |5.430358|7.923021|0.172422|14.967848|11.211260|0.165016|6.647892|8.377288|7.810133|5.196759|5.007452|49.998927|13.841585|53.358707| |2.563577|2.807898|0.073991|3.608085|5.631473|0.100837|5.891645|10.584962|7.331176|12.982817|7.703203|33.863656|5.089653|5.180844|36.858105| |2.200828|2.403449|0.064576|2.962904|4.522681|0.083701|4.377649|8.155331|5.050194|7.419261|5.898576|27.788482|3.931015|4.230843|14.185358|36.858105| |2.042382|2.170429|0.058506|2.604571|4.026681|0.076888|3.790215|7.469689|4.019388|5.185080|4.253358|22.096563|3.203896|3.614750|8.585153|13.252131|36.858105| |2.223563|2.320050|0.061848|2.803594|4.438128|0.085098|4.263294|8.683207|4.354898|5.381058|4.197810|22.333612|3.374760|3.824934|8.804990|8.610812|14.220908|36.858105| |2.587604|2.728475|0.071503|3.434561|5.534048|0.102333|5.719389|11.261319|6.105319|7.919699|5.432567|27.721159|4.362319|4.726723|14.166217|8.629323|8.625935|14.194182|73.516695| |7.675313|12.715896|0.253949|7.839764|7.038458|0.130755|3.908316|5.738532|3.863697|3.051836|2.995508|26.917119|4.803336|10.004029|2.530355|2.201156|1.975168|2.079122|4.298604|53.358707| |7.644256|9.292817|0.183703|6.707981|6.359825|0.118282|3.654166|5.409639|3.674857|2.955286|2.930816|26.393256|4.557736|9.037903|2.459043|2.130752|1.925765|2.042478|4.227656|25.743187|0.500000| |5.819215|9.347814|0.206973|8.131502|7.062030|0.124880|4.090390|5.877418|4.276453|3.365598|3.383728|32.190953|5.703653|12.700551|2.714877|2.356122|2.077067|2.164665|4.506459|25.567329|0.331961|0.500000| |5.691154|7.389112|0.203281|5.045479|5.264944|0.103433|3.084456|4.746594|3.019022|2.501274|2.474486|21.473672|3.563182|6.491355|2.141231|1.912486|1.734637|1.805343|3.643542|17.016125|0.253558|0.251521|36.858105| |6.326214|7.003637|0.196976|4.588037|5.030538|0.102537|2.928822|4.594928|2.788863|2.322315|2.265562|19.073382|3.180495|5.614832|2.023567|1.810402|1.663724|1.744051|3.498509|12.427745|0.217769|0.180057|17.609560|0.500000| |4.589086|6.218858|0.205368|4.698819|5.147383|0.102278|3.068852|4.782378|2.976044|2.484158|2.443496|20.798789|3.436287|6.003758|2.143570|1.941141|1.751525|1.799558|3.600766|10.505419|0.158431|0.198330|12.569394|0.247818|36.858105| |4.205720|5.162959|0.182959|3.966934|4.686402|0.097500|2.821497|4.540638|2.649125|2.240479|2.167768|17.711477|2.920917|4.863005|1.984051|1.816165|1.661497|1.707614|3.371783|7.362904|0.121026|0.135606|7.583751|0.205793|13.718660|36.858105| |3.364960|4.046018|0.140106|3.411689|4.218767|0.088068|2.638135|4.331030|2.479684|2.138595|2.066808|16.526551|2.674646|4.259305|1.920526|1.786032|1.634926|1.661238|3.242018|5.541253|0.094451|0.108522|5.020835|0.133733|7.903201|13.732877|36.858105| |3.000830|3.702480|0.123344|3.335069|4.118760|0.083678|2.653171|4.333964|2.557050|2.232644|2.183153|17.526952|2.777027|4.329200|1.994348|1.871351|1.692270|1.697172|3.308140|5.176980|0.088535|0.107547|4.430519|0.111117|6.842054|7.939733|13.769300|36.858105| |3.130118|4.039410|0.129622|3.737066|4.422892|0.086666|2.856992|4.544636|2.848700|2.474758|2.466882|20.512659|3.210039|5.078035|2.157574|2.010049|1.788445|1.787911|3.524643|5.983283|0.100392|0.131916|5.006100|0.116457|7.907992|6.882262|7.942752|13.727412|36.858105| |3.765414|5.135168|0.160792|4.495153|4.961247|0.095436|3.089181|4.782037|3.109488|2.633228|2.640980|22.889662|3.657480|6.192789|2.246411|2.051389|1.821862|1.844458|3.689431|8.482705|0.134073|0.191962|7.514369|0.155122|13.673591|7.944104|6.874961|7.933995|13.774137|36.858105| |4.205358|4.900570|0.129052|3.888880|4.205998|0.081646|2.601643|4.047830|2.638722|2.264826|2.303705|20.220534|3.134248|5.412266|1.947168|1.756224|1.595137|1.650041|3.304249|10.361205|0.204189|0.190952|12.327603|0.246059|7.366312|5.232824|3.957667|3.695854|4.257593|5.987650|36.858105| |3.381044|3.749980|0.104649|3.061118|3.493331|0.069380|2.207237|3.519693|2.212083|1.940119|1.966344|16.683339|2.538789|4.172482|1.704839|1.561924|1.431955|1.472593|2.904260|6.724350|0.131123|0.126734|7.577490|0.191669|6.267547|5.187783|4.054648|3.701979|4.038239|5.154831|12.417394|36.858105| |4.211411|4.434833|0.110141|3.616568|3.971330|0.077088|2.483892|3.879683|2.531735|2.192500|2.236786|19.518943|2.988157|5.061242|1.893460|1.698219|1.555540|1.624208|3.256509|8.757018|0.213211|0.157595|7.426892|0.190805|4.833910|3.872760|3.075338|2.873275|3.204689|4.138021|12.397349|7.583427|36.858105| |17.585933|8.795693|0.210681|5.469486|6.402073|0.138965|3.512647|5.551272|3.137262|2.542129|2.384668|19.305711|3.408468|5.931517|2.241327|1.961579|1.832882|1.976660|4.012053|9.559244|0.196555|0.144112|6.171112|0.217706|4.769491|4.534368|3.507621|3.024802|3.090233|3.719372|4.521656|3.732988|4.565909|0.500000| |17.610226|8.811850|0.212372|6.712411|9.169296|0.224339|4.639616|7.384002|3.787162|2.961955|2.659051|20.718246|3.872093|6.501001|2.632967|2.259082|2.123908|2.337675|4.817476|7.571577|0.149516|0.128288|4.482197|0.137040|3.950013|3.820505|3.191228|2.846534|2.898224|3.339896|3.440165|2.898825|3.404926|0.303743|0.500000| |17.564550|8.772421|0.172699|6.842279|7.784684|0.156833|4.235313|6.433997|3.837388|3.026325|2.818385|23.026215|4.220291|7.429071|2.609730|2.218523|2.063143|2.266676|4.728897|9.336198|0.220291|0.152833|4.948829|0.146889|3.911506|3.507536|2.882202|2.638937|2.797557|3.352882|4.001758|3.178531|4.295538|0.299770|0.302134|0.500000| |2.370534|2.664567|0.069015|3.340668|4.558106|0.080112|4.042095|6.397923|5.705570|8.810519|17.798380|55.353207|5.452191|5.377983|6.785646|5.940764|4.296096|4.063138|8.743263|3.532719|0.071058|0.080543|2.200664|0.056285|2.178443|1.950608|1.875419|1.986463|2.229823|2.357089|2.085057|1.806118|2.035842|0.058603|0.064395|0.068174|0.500000| |2.080316|2.301413|0.062358|2.804123|4.167906|0.077172|3.879499|7.015094|4.540511|6.410056|5.762257|27.699751|3.741550|4.063952|8.822474|17.798686|8.445580|5.858328|10.452893|2.914893|0.057253|0.064237|1.880793|0.049125|1.929463|1.801615|1.787716|1.897520|2.050039|2.069265|1.738468|1.553426|1.667260|0.051947|0.058759|0.057897|0.169808|0.500000| |1.841978|1.947343|0.052901|2.286870|3.491196|0.067638|3.165203|6.216228|3.299923|4.061563|3.521202|19.109484|2.733406|3.162191|5.848140|8.448777|17.808605|8.824981|10.450350|2.431215|0.048378|0.051975|1.590466|0.042503|1.612850|1.540955|1.526816|1.582101|1.660915|1.677904|1.470846|1.332766|1.433378|0.046411|0.053183|0.051503|0.100808|0.193016|0.500000| |2.149222|2.195137|0.058535|2.597629|4.113480|0.080636|3.804816|7.853947|3.730898|4.299887|3.489551|19.582937|2.982799|3.488408|6.048818|5.820854|8.617137|17.841077|16.523167|2.670742|0.053866|0.056084|1.714809|0.046440|1.699709|1.625201|1.577673|1.597191|1.668138|1.723158|1.569344|1.407721|1.555464|0.053352|0.063311|0.061061|0.093933|0.123155|0.195133|0.500000| |4.446810|5.002084|0.173004|3.721960|4.484078|0.095521|2.685103|4.372639|2.485286|2.107375|2.025914|16.354242|2.702490|4.471314|1.885341|1.722920|1.593818|1.651131|3.249701|6.891820|0.118324|0.120985|7.038481|0.228912|8.895924|17.698984|8.933874|5.652711|4.955455|5.640558|4.949878|5.051235|3.881722|0.141543|0.112827|0.101418|0.050812|0.047129|0.041131|0.044015|0.500000| |3.063270|3.503798|0.119119|2.995025|3.822998|0.081313|2.423138|4.059128|2.252249|1.964566|1.886945|14.795076|2.380278|3.712330|1.792990|1.679278|1.553980|1.579968|3.053773|4.666101|0.082018|0.090519|4.100074|0.114632|5.635364|8.922612|17.732806|8.915823|5.645818|4.954253|3.351308|3.512970|2.718630|0.089615|0.082672|0.073224|0.047895|0.046595|0.040545|0.041940|0.216131|0.500000| |2.607875|3.122475|0.101648|2.904123|3.693127|0.075397|2.444336|4.064111|2.358089|2.099145|2.051639|16.126720|2.512113|3.795670|1.903754|1.811317|1.644810|1.636330|3.154320|4.288222|0.075327|0.089511|3.544878|0.090994|4.937165|5.646352|8.921025|17.733463|8.910536|5.646745|3.075124|3.120512|2.478754|0.072706|0.069931|0.064540|0.052372|0.051343|0.043025|0.042801|0.124305|0.214784|0.500000| |2.761905|3.494855|0.107976|3.407961|4.101592|0.079359|2.744896|4.385072|2.804541|2.494348|2.524793|20.915859|3.153165|4.792159|2.176917|2.052634|1.811140|1.788571|3.508997|5.148317|0.089128|0.116772|4.083810|0.096285|5.635919|4.958045|5.648356|8.905538|17.733089|8.938962|3.683977|3.492687|2.880310|0.074821|0.071710|0.070070|0.063974|0.058934|0.046871|0.046081|0.107587|0.124112|0.214767|0.500000| |3.629519|4.940356|0.142273|4.593548|4.929860|0.091979|3.133388|4.773474|3.288097|2.802142|2.886059|26.155185|4.033882|6.860968|2.344238|2.130956|1.872436|1.890527|3.808046|8.745070|0.142448|0.223602|6.908098|0.139482|8.840493|5.631768|4.951163|5.656460|8.978045|17.688252|6.248238|4.989018|4.389596|0.097557|0.088414|0.093040|0.071401|0.059964|0.047725|0.048790|0.123619|0.107515|0.124503|0.217486|0.500000| |3.744346|4.538314|0.119254|3.872746|4.160773|0.079138|2.628444|4.058568|2.740391|2.373037|2.460864|22.181743|3.329052|5.692728|2.017498|1.824238|1.639872|1.682891|3.376493|9.450158|0.182305|0.203664|8.866235|0.174420|6.785858|4.694817|3.774322|3.740430|4.572424|6.587108|17.523735|8.908814|8.876007|0.106574|0.086967|0.100597|0.061953|0.050556|0.041966|0.044145|0.117415|0.087949|0.086947|0.113345|0.217570|0.500000| |3.458984|3.654827|0.102823|2.922010|3.395102|0.068587|2.133277|3.435321|2.102076|1.841838|1.845651|15.378048|2.370662|3.874019|1.634778|1.497803|1.384983|1.431565|2.813354|6.218959|0.123316|0.112449|6.859368|0.204853|5.598465|5.138444|3.958609|3.450595|3.578041|4.378754|8.759522|17.537277|6.856489|0.110318|0.082809|0.089520|0.047134|0.041166|0.035869|0.038243|0.151441|0.098504|0.081739|0.085722|0.114080|0.173454|0.500000| |2.928748|3.187253|0.087507|2.706965|3.128220|0.061827|2.015981|3.230107|2.045543|1.822384|1.866584|15.810282|2.343057|3.763166|1.607745|1.480462|1.359573|1.394238|2.737788|5.578242|0.112965|0.108776|5.509019|0.141259|4.727737|4.036831|3.362205|3.175656|3.479267|4.246046|8.839961|17.589738|7.020734|0.088383|0.070677|0.078474|0.048079|0.041009|0.035260|0.037059|0.109349|0.082843|0.076590|0.086933|0.119384|0.214187|0.302178|0.500000| |3.151805|3.593627|0.104132|2.981957|3.441728|0.068554|2.187482|3.504153|2.187034|1.924502|1.947588|16.409397|2.493286|4.054494|1.696510|1.565021|1.431162|1.462112|2.872000|6.192867|0.115260|0.120506|6.879576|0.168802|7.036210|5.970923|4.794393|4.418279|4.801359|5.989596|8.718954|17.612196|5.488568|0.095098|0.076667|0.080928|0.049758|0.043484|0.037092|0.038715|0.151858|0.112652|0.101707|0.112822|0.152431|0.212849|0.301105|0.302365|0.500000| |4.465092|4.712341|0.111307|3.993434|4.294127|0.081679|2.693303|4.148179|2.795080|2.407053|2.474768|22.080709|3.372310|5.780519|2.050603|1.819307|1.658693|1.740375|3.525204|9.436783|0.262622|0.176043|6.492058|0.162196|4.396439|3.504809|2.843758|2.707408|3.058945|3.929649|8.615432|5.473898|17.521006|0.127541|0.099017|0.133438|0.062173|0.049405|0.042206|0.046179|0.096292|0.069942|0.065381|0.077640|0.119708|0.213545|0.138386|0.143922|0.121857|0.500000| |3.406526|3.554691|0.090443|3.039608|3.433118|0.066772|2.203158|3.480020|2.267135|2.006346|2.068788|17.893398|2.647911|4.316897|1.748118|1.582835|1.454022|1.510295|3.002961|6.513232|0.151191|0.124554|5.456057|0.142045|4.025282|3.340209|2.754167|2.613610|2.903463|3.616009|8.830003|7.143388|17.596895|0.101480|0.079409|0.097143|0.053001|0.043365|0.037413|0.040235|0.092608|0.068494|0.063651|0.073949|0.107480|0.210046|0.176217|0.219003|0.144109|0.305789|0.500000| |4.515467|4.396824|0.109904|3.472083|3.903077|0.077378|2.419752|3.823139|2.410168|2.083121|2.092197|17.784357|2.774511|4.656447|1.821987|1.634255|1.511808|1.588617|3.172910|7.982816|0.194387|0.135633|6.837236|0.207050|4.504001|3.835819|3.016721|2.738222|2.950614|3.700015|8.727892|6.718283|17.528421|0.144523|0.100908|0.127574|0.052952|0.044309|0.038764|0.042567|0.112143|0.075501|0.065983|0.073119|0.104430|0.172991|0.198315|0.167556|0.137957|0.299913|0.302833|0.500000| 1555.982626 -9045.312636 3408.145578 -184.203212 -4265.387644 2707.926846 -1557.460798 2.000950 409F200000000028 441B606A705E133B 43A0C43C49B7C72F 41CD8DD67FFFFFFD BC34A90CE0000000 43BF41DDAD0F514B