Version2.1 2021-01-27T19:51:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1)N2[C@@H](NN=C2C3=c4ccccc4=[NH+]C3)S[C@H](C(C)C)C(=O)NC(=O)N C64055486 RHF 6-31G(d) (6D,7F) Cc1cccc(c1)N2[C@@H](NN=C2C3=c4ccccc4=[NH+]C3)S[C@H](C(C)C)C(=O)NC(=O)N C01[X(C23H27N6O2S1)] 171 C1 538 NC(=O)NC(=O)[C@@H](C(C)C)S[C@@H]1NN=C(N1c1cccc(c1)C)C1=c2ccccc2=[NH+]C1 NC(=O)NC(=O)[C@@H](C(C)C)S[C@@H]1NN=C(N1c1cccc(c1)C)C1=c2ccccc2=[NH+]C1 CC(C)[C@@H](S[C@@H]1NN=C(N1c2cccc(C)c2)C3=C4C=CC=CC4=[NH+]C3)C(=O)NC(N)=O InChIKey=UAPOLNZLDVVEPS-AUSIDOKSSA-O InChI=1S/C23H26N6O2S/c1-13(2)19(21(30)26-22(24)31)32-23-28-27-20(29(23)15-8-6-7-14(3)11-15)17-12-25-18-10-5-4-9-16(17)18/h4-11,13,19,23,28H,12H2,1-3H3,(H3,24,26,30,31)/p+1/t19-,23-/m1/s1 InChI=1/C23H26N6O2S/c1-13(2)19(21(30)26-22(24)31)32-23-28-27-20(29(23)15-8-6-7-14(3)11-15)17-12-25-18-10-5-4-9-16(17)18/h4-11,13,19,23,28H,12H2,1-3H3,(H3,24,26,30,31)/p+1/t19-,23-/m1/s1/fC23H27N6O2S/h25-26H,24H2/q+1 Cc1cccc(c1)N2[C@@H](NN=C2C3=c4ccccc4=[NH+]C3)S[C@H](C(C)C)C(=O)NC(=O)N C01[X(C23H27N6O2S1)] 171 C01 538 NC(=O)NC(=O)[C@@H](C(C)C)S[C@@H]1NN=C(N1c1cccc(c1)C)C1=c2ccccc2=[NH+]C1 NC(=O)NC(=O)[C@@H](C(C)C)S[C@@H]1[NH][N][C]([C]2[C]3[CH]=[CH][CH]=[CH][C]3NC2)[N@]1[C]1[CH][CH][CH][C]([CH]1)C C[C]1[CH][CH][CH][C]([CH]1)N2[C]([N]N[C@H]2S[C@H](C(C)C)C(=O)NC(N)=O)[C]3CN[C]4C=CC=C[C]34 InChIKey=XDPKBTNNRJMTOX-AUSIDOKSSA-N InChI=1S/C23H27N6O2S/c1-13(2)19(21(30)26-22(24)31)32-23-28-27-20(29(23)15-8-6-7-14(3)11-15)17-12-25-18-10-5-4-9-16(17)18/h4-11,13,19,23,25,28H,12H2,1-3H3,(H3,24,26,30,31)/t19-,23-/m1/s1 InChI=1/C23H27N6O2S/c1-13(2)19(21(30)26-22(24)31)32-23-28-27-20(29(23)15-8-6-7-14(3)11-15)17-12-25-18-10-5-4-9-16(17)18/h4-11,13,19,23,25,28H,12H2,1-3H3,(H3,24,26,30,31)/t19-,23-/m1/s1/f/h26H,24H2 3452.5250418384 -1760.409094 1-A 16442.8617 119 419 538 |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| -92.03934 -20.63724 -20.60906 -15.75434 -15.75302 -15.72264 -15.70447 -15.69934 -15.66197 -11.46812 -11.46298 -11.46251 -11.44829 -11.44711 -11.42904 -11.42688 -11.40084 -11.38767 -11.38138 -11.37803 -11.37754 -11.36990 -11.36062 -11.34193 -11.33865 -11.33349 -11.33182 -11.33023 -11.32524 -11.30879 -11.30838 -11.30295 -9.05000 -6.73289 -6.73099 -6.72928 -1.53067 -1.51540 -1.48543 -1.46129 -1.35783 -1.34692 -1.29112 -1.28578 -1.27341 -1.25111 -1.21896 -1.20532 -1.15726 -1.14676 -1.14296 -1.12570 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0.2596 0.2531 0.4382 0.2474 0.2614 0.5384 0.8194 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 6 6 6 6 6 7 6 1 7 7 6 6 6 6 6 6 6 6 7 1 6 16 6 1 6 6 6 6 8 7 6 8 7 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 14.00307 12.00000 1.00783 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 31.97207 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 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 10653.4406 21374.0112 27437.9396 0.99991 0.00949 0.00938 -0.00958 0.99990 0.01026 -0.00928 -0.01035 0.99990 1 0.00813 0.00405 0.00316 0.16940 0.08444 0.06578 19.43 31.11 37.99 44.11 51.00 58.75 59.90 66.05 77.24 110.57 123.05 143.88 163.43 180.88 189.53 225.58 252.35 276.81 286.16 314.11 342.37 344.39 354.76 366.33 387.20 407.06 441.29 449.83 477.99 516.61 547.68 580.92 607.95 619.14 630.55 638.96 657.59 674.65 688.83 715.74 721.54 742.67 772.05 794.22 807.28 833.83 846.12 873.08 897.18 919.50 928.29 939.43 975.98 1058.12 1083.37 1097.55 1132.45 1153.16 1164.22 1192.47 1207.28 1236.21 1238.19 1255.67 1292.55 1304.74 1350.54 1371.09 1372.63 1415.16 1438.73 1454.46 1466.81 1471.65 1506.42 1509.59 1514.18 1516.55 1533.76 1556.35 1566.96 1569.68 1597.20 1623.07 1624.61 1636.25 1658.69 1664.31 1689.70 1695.22 1728.71 1754.26 1768.02 1775.93 1783.32 1798.08 1803.46 1815.95 1847.21 1859.67 1876.08 1879.54 1890.31 1904.81 1924.87 1979.24 1991.39 2021.51 2073.53 2076.06 2098.46 2121.52 2129.31 2145.18 2157.97 2177.53 2185.60 2200.48 2246.25 2250.33 2259.10 2273.42 2280.74 2293.18 2301.85 2339.04 2344.67 2348.32 2360.46 2363.43 2373.24 2378.69 2392.30 2400.41 2442.81 2472.14 2521.14 2556.82 2575.49 2599.05 2601.18 2639.35 2823.35 2967.17 4609.85 4618.46 4622.51 4654.53 4663.80 4683.81 4695.67 4706.54 4709.56 4722.71 4733.70 4735.82 4736.32 4746.97 4828.16 4843.81 4868.85 4874.29 4890.73 4898.86 4908.09 4952.66 5412.29 5483.93 5582.23 5591.08 5648.10 0.517818 0.547026 0.547970 0.453393 -1759.891276 -1759.862068 -1759.861124 -1759.955701 3.172128D-04 MUNgauss RevisionA2.0 retrievium 27-Jan-2021 DUDE Cc1cccc(c1)N2[C@@H](NN=C2C3=c4ccccc4=[NH+]C3)S[C@H](C(C)C)C(=O)NC(=O)N C64055486 RHF 6-31G(d) (6D,10F) C1 451.191621 |X|Y|Z| 68.225569 38.305721 101.590980 64.272025 20 6 7 16 4 |36.858105| |12.608436|36.858105| |7.551470|13.663222|36.858105| |5.015109|7.886472|13.789113|36.858105| |4.417112|6.798782|7.924513|13.720187|36.858105| |5.001620|7.881227|6.899126|7.973896|13.782975|36.858105| |7.540967|13.733473|7.979776|6.897146|7.914675|13.683932|36.858105| |3.822280|5.104219|4.539721|5.153166|7.853429|13.273249|7.749154|53.358707| |3.356491|4.204641|3.790564|4.201151|5.746719|7.705188|5.791061|17.742724|36.858105| |3.683818|4.623381|4.110276|4.429444|5.761556|7.588394|6.258854|12.407926|17.624502|0.500000| |3.077581|3.613445|3.158965|3.327445|4.208732|5.547560|4.854843|11.555767|13.194065|0.252625|53.358707| |3.121831|3.639090|3.137643|3.268743|4.111825|5.524607|4.946155|11.611824|8.313422|0.172765|19.559175|53.358707| |3.546141|4.370079|3.752101|3.984310|5.281241|7.706358|6.319564|18.474131|8.377974|0.174591|12.289553|20.349898|36.858105| |3.400359|4.060346|3.545193|3.703394|4.619991|6.018946|5.382732|10.284619|5.194892|0.120420|7.450702|10.979200|13.279380|36.858105| |2.999885|3.352769|2.935314|2.975680|3.487273|4.269964|4.142305|6.795516|3.973674|0.095863|6.073088|8.727101|7.516862|13.860611|36.858105| 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|17.557147|8.860851|6.660575|4.585866|3.970737|4.318611|5.939351|4.628151|3.128270|0.097657|3.885740|3.830276|3.106703|2.920319|2.602292|2.393284|2.132102|2.036358|2.141070|2.425991|3.464760|0.066835|2.891796|18.154105|2.104037|0.054583|2.041767|2.075974|1.760190|1.971973|3.630384|2.402009|1.614459|2.819080|2.043003|0.302448|0.301987|0.500000| |7.018146|8.905285|17.709427|8.947712|5.644631|4.964964|5.663319|4.918363|3.138537|0.094247|3.663778|3.639912|3.107393|2.998271|2.570089|2.251498|2.008056|1.975808|2.156208|2.492311|3.793473|0.075214|3.260653|19.373518|2.221786|0.058928|2.178748|2.335791|1.856271|1.991035|3.543681|2.437556|1.606840|2.759958|2.048424|0.194834|0.140622|0.187517|0.500000| |4.093768|5.625877|8.937109|17.725916|8.920177|5.664250|4.965225|5.687710|3.568980|0.103363|3.923012|3.841010|3.347576|3.172216|2.619301|2.246163|1.983869|1.956721|2.161463|2.544387|3.999552|0.079487|3.594243|23.823264|2.665128|0.072255|2.602430|2.937148|2.167382|2.274961|3.917690|2.784251|1.789767|3.019087|2.286654|0.108884|0.095926|0.107917|0.216153|0.500000| |3.536425|4.914865|5.632547|8.862660|17.736239|8.941449|5.639062|9.865156|5.637799|0.148459|5.560739|5.377649|4.951016|4.349341|3.316585|2.763140|2.350844|2.270058|2.510680|3.080431|4.872319|0.092301|4.834773|38.490537|4.001528|0.106055|3.929646|4.690157|3.016213|3.141010|5.290377|3.680640|2.267689|3.785435|2.825724|0.090155|0.090072|0.090441|0.123995|0.213816|0.500000| |6.985909|8.920179|5.657842|4.962868|5.641073|8.907596|17.692967|9.698697|5.735862|0.170288|7.295642|7.664752|6.810220|5.675420|4.537322|3.981951|3.207859|2.901184|3.052732|3.753540|5.230579|0.092914|4.843182|26.780365|3.037569|0.074509|3.027435|2.999065|2.474584|2.794374|5.316452|3.202482|2.096945|3.697070|2.552150|0.149860|0.221699|0.154475|0.124244|0.107704|0.124236|0.500000| |2.675015|3.055385|2.731802|2.877534|3.530110|4.343520|3.884465|8.217966|8.902803|0.194594|25.863919|13.124757|6.391997|4.465206|3.880135|3.923286|3.122219|2.639545|2.602003|3.043525|3.975953|0.070829|3.470421|45.795633|6.235194|0.128982|5.553661|4.189712|4.329642|6.969837|17.521160|6.470220|4.012836|7.244419|4.351306|0.066051|0.078394|0.070084|0.066030|0.070921|0.097563|0.117414|0.500000| |2.712240|2.907311|2.507791|2.500102|2.886974|3.555629|3.573258|5.822672|3.942160|0.096607|6.937160|10.105572|6.170957|6.560054|8.757370|17.784745|8.995417|5.593458|4.831325|5.523244|5.844709|0.098268|4.423922|21.589772|3.087350|0.073396|3.494421|3.149248|3.114871|3.063976|6.272284|3.450590|2.345821|4.405971|2.739090|0.070237|0.083483|0.067459|0.061853|0.061609|0.076528|0.115423|0.130191|0.500000| |2.197254|2.264509|2.011689|1.986352|2.195816|2.538350|2.589093|3.852351|2.622931|0.066826|4.189553|5.191005|3.572664|4.090473|5.634804|9.036573|17.756295|8.791978|5.592915|4.935635|5.016501|0.089940|3.348436|15.670603|2.283451|0.056675|2.577838|2.419457|2.459958|2.280423|4.497325|2.708574|1.896885|3.583187|2.273119|0.059033|0.066921|0.055284|0.051184|0.050247|0.058791|0.080121|0.082230|0.214985|0.500000| |2.066377|2.128525|1.939182|1.920069|2.081184|2.321695|2.352538|3.388892|2.230423|0.057207|3.342294|4.022868|3.007773|3.674503|4.964207|5.656165|8.818543|17.721951|9.077269|5.702949|5.709558|0.108512|3.393699|13.743068|1.989414|0.050588|2.268966|2.250060|2.177728|1.923415|3.650761|2.327279|1.617282|2.995252|1.976274|0.057245|0.061494|0.051678|0.049983|0.049247|0.056010|0.070028|0.064726|0.123989|0.215615|0.500000| |2.272676|2.401310|2.233467|2.238557|2.418743|2.638820|2.625550|3.753084|2.353960|0.060061|3.364741|4.044571|3.262729|4.296909|5.515153|4.828893|5.534528|8.936337|17.751217|8.775109|9.263312|0.193416|4.552508|14.588693|2.076665|0.053328|2.400004|2.516226|2.245080|1.930863|3.573090|2.330824|1.586451|2.878128|1.952201|0.064154|0.065911|0.055937|0.057409|0.057617|0.065234|0.075363|0.063633|0.105493|0.123248|0.216559|0.500000| |4.043178|5.166113|4.785046|5.070299|6.035606|6.919874|6.211044|8.451233|4.210071|0.106118|5.251920|6.230388|6.520233|8.851390|6.206364|4.294109|3.563189|3.605310|4.400507|6.321186|12.357632|0.206679|17.582817|23.812426|2.990347|0.075524|3.336339|3.762211|2.732120|2.567583|4.642577|2.982274|1.927736|3.374579|2.361821|0.109788|0.110085|0.093095|0.109850|0.117964|0.148363|0.154073|0.090319|0.107703|0.083185|0.084292|0.110907|0.500000| |3.034324|3.749573|3.657764|4.173208|5.296631|5.632428|4.507440|8.461513|4.345820|0.102942|5.437730|6.508503|6.644927|8.894561|6.180432|4.276896|3.547270|3.586854|4.374134|6.280890|12.319534|0.204032|17.555847|26.496886|3.554226|0.089712|4.299653|5.314982|3.433319|2.918933|5.153883|3.356604|2.130901|3.708738|2.589230|0.081438|0.083204|0.073721|0.086590|0.103399|0.151871|0.115771|0.095842|0.107413|0.082855|0.083896|0.110289|0.300937|0.500000| |2.334859|2.729939|2.577674|2.859697|3.609331|4.086889|3.363643|7.948224|6.120907|0.126747|9.203562|9.732464|6.432295|5.221852|4.422701|4.076619|3.293061|2.922466|3.003649|3.610845|4.865218|0.086114|4.286042|43.344057|8.875804|0.175158|17.590536|8.872546|8.941256|6.833496|11.941743|6.505220|3.783702|6.602858|4.172963|0.059927|0.066368|0.060123|0.062562|0.072446|0.108177|0.094587|0.190522|0.121055|0.083291|0.070820|0.073776|0.102411|0.131025|0.500000| |2.051245|2.426501|2.471549|2.906282|3.586095|3.469693|2.786415|5.677394|4.086910|0.095575|4.961824|4.904772|3.831904|3.528058|3.008789|2.663386|2.327901|2.233977|2.397594|2.800773|4.119323|0.078249|3.561146|37.029143|6.779780|0.208969|8.771795|17.539028|6.874853|4.541264|6.775038|5.439391|3.142024|5.101061|3.825355|0.053822|0.056037|0.053623|0.061159|0.078277|0.119779|0.073229|0.099208|0.074280|0.059271|0.055897|0.062343|0.089608|0.119896|0.173204|0.500000| |2.151468|2.535584|2.520652|2.899026|3.595190|3.656819|2.966185|6.186194|4.097352|0.093459|5.291075|5.730889|4.605677|4.552451|3.887945|3.319147|2.864745|2.768512|3.027217|3.634192|5.355667|0.099286|4.604714|31.377537|5.469056|0.142738|8.834693|17.545665|6.994769|4.065322|6.595244|4.668362|2.827384|4.811202|3.372633|0.056837|0.059518|0.055192|0.061988|0.076260|0.114646|0.079265|0.103278|0.090021|0.071202|0.067950|0.077618|0.107611|0.162585|0.213395|0.302476|0.500000| |2.517307|3.097856|3.124607|3.776557|5.097638|5.026207|3.720974|8.902504|5.709536|0.125269|6.429310|6.522640|5.595943|4.934332|3.834247|3.214616|2.699588|2.568978|2.810207|3.462113|5.251766|0.096370|5.012495|46.381711|6.785122|0.173071|8.726790|17.600523|5.486672|4.482013|7.133440|4.974864|2.909057|4.834738|3.484866|0.065317|0.068598|0.064588|0.074735|0.097703|0.176983|0.095723|0.119497|0.089260|0.067191|0.062808|0.071727|0.124342|0.179072|0.210720|0.301875|0.300786|0.500000| |1.806997|2.031996|1.953013|2.129888|2.520680|2.704708|2.364897|4.590415|3.695414|0.086772|5.518454|5.425065|3.549787|3.183625|2.992601|2.975425|2.619821|2.364093|2.355318|2.621683|3.476087|0.064432|2.813718|29.667377|6.776027|0.164926|8.692550|5.486275|17.579808|7.331355|11.625142|8.492089|5.192995|9.276001|5.431473|0.046997|0.051294|0.047572|0.048926|0.055752|0.075337|0.066702|0.127239|0.088166|0.069644|0.059777|0.059582|0.069862|0.084341|0.214413|0.139541|0.142715|0.122143|0.500000| |1.819418|2.061819|2.003441|2.208627|2.622138|2.765276|2.387635|4.646717|3.445708|0.080484|4.936329|5.201160|3.648099|3.485765|3.285649|3.133148|2.785126|2.595632|2.655692|2.977328|4.011533|0.074693|3.201482|26.777431|5.487264|0.141110|8.816193|7.032583|17.568068|4.846417|7.888471|5.728506|3.572501|6.277559|4.089376|0.047887|0.051300|0.047392|0.050173|0.058153|0.079471|0.066416|0.105492|0.088561|0.072230|0.065231|0.067636|0.077221|0.099419|0.213332|0.173219|0.214397|0.142570|0.303017|0.500000| |1.748636|1.988613|1.962159|2.188967|2.588846|2.658459|2.276426|4.385065|3.428222|0.081593|4.677584|4.564246|3.210316|2.937749|2.692254|2.565123|2.286184|2.137027|2.190893|2.450818|3.375687|0.063784|2.752692|29.892152|6.853165|0.203788|8.740575|6.815820|17.530535|5.868894|8.383344|7.606694|4.414308|7.185805|5.107325|0.045787|0.048826|0.046173|0.049337|0.058374|0.079980|0.062476|0.101970|0.073648|0.060012|0.054307|0.056527|0.068985|0.085549|0.173742|0.202490|0.170013|0.139314|0.300620|0.302383|0.500000| |1.763491|1.989777|1.958773|2.161980|2.516074|2.589531|2.258848|4.157633|3.665293|0.092762|4.869828|4.214484|2.861228|2.459630|2.225478|2.171427|1.925253|1.766955|1.783775|1.986423|2.725962|0.051574|2.262086|36.340110|7.540722|0.250014|5.237371|4.110379|5.320021|9.368410|10.855880|26.059544|9.276537|10.917790|10.736022|0.045349|0.049172|0.047730|0.049471|0.057619|0.076227|0.062193|0.112356|0.064551|0.051531|0.045237|0.045999|0.059504|0.067473|0.121967|0.119373|0.096268|0.103399|0.155100|0.113799|0.163356|0.500000| |1.548448|1.701691|1.671520|1.800436|2.018902|2.076209|1.884986|3.187693|2.766381|0.074092|3.758574|3.283194|2.222436|1.949578|1.807771|1.801398|1.631213|1.499839|1.496061|1.631431|2.218602|0.042397|1.801865|24.512682|4.040643|0.120571|3.224394|2.730167|3.323032|5.035332|7.591381|10.402559|9.314788|10.970312|26.029079|0.039924|0.043310|0.042548|0.042955|0.048322|0.059492|0.052394|0.086240|0.053692|0.044416|0.038946|0.038866|0.048168|0.052530|0.081815|0.078284|0.067511|0.071491|0.099884|0.078195|0.098331|0.225102|0.500000| |1.438581|1.560107|1.517490|1.612945|1.796277|1.870634|1.725926|2.872977|2.448071|0.065272|3.458691|3.090957|2.062950|1.836027|1.738290|1.765340|1.617294|1.479969|1.458114|1.569539|2.105637|0.040247|1.683321|20.329698|3.384257|0.096366|2.891676|2.431021|3.106100|4.319104|7.071845|8.130463|9.567008|13.829396|26.001494|0.037254|0.040588|0.039428|0.039153|0.043131|0.052297|0.048587|0.080115|0.052832|0.044568|0.038692|0.037861|0.044739|0.048610|0.075492|0.068510|0.061775|0.063161|0.097151|0.074882|0.089895|0.155493|0.314967|0.500000| 1758.532804 -11009.388556 4248.283241 -210.361929 -5212.934440 3452.525290 -1760.409149 2.001067 409F200000000017 44BD02B814AC5B47 443F12FABB190495 41A0797D80000000 B7D5C72F9A248A00 43297A2104DEA2E3