Version2.2 2021-02-11T04:55:53Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 30-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)c1ccc(cc1)[C@@H](C(C)C)NC(=O)CNC2=NS(=O)(=O)c3c2cccc3 C23768597 RHF 6-31G(d) (6D,7F) CC(C)c1ccc(cc1)[C@@H](C(C)C)NC(=O)CNC2=NS(=O)(=O)c3c2cccc3 C01[X(C22H27N3O3S1)] 162 C1 493 O=C(N[C@@H](c1ccc(cc1)C(C)C)C(C)C)CNC1=NS(=O)(=O)c2c1cccc2 O=C(N[C@@H](c1ccc(cc1)C(C)C)C(C)C)CNC1=NS(=O)(=O)c2c1cccc2 CC(C)[C@@H](NC(=O)CNC1=N[S](=O)(=O)c2ccccc12)c3ccc(cc3)C(C)C InChIKey=CIXVJLGVUSRMTC-OAQYLSRUSA-N InChI=1S/C22H27N3O3S/c1-14(2)16-9-11-17(12-10-16)21(15(3)4)24-20(26)13-23-22-18-7-5-6-8-19(18)29(27,28)25-22/h5-12,14-15,21H,13H2,1-4H3,(H,23,25)(H,24,26)/t21-/m1/s1 InChI=1/C22H27N3O3S/c1-14(2)16-9-11-17(12-10-16)21(15(3)4)24-20(26)13-23-22-18-7-5-6-8-19(18)29(27,28)25-22/h5-12,14-15,21H,13H2,1-4H3,(H,23,25)(H,24,26)/t21-/m1/s1/f/h23-24H CC(C)c1ccc(cc1)[C@@H](C(C)C)NC(=O)CNC2=NS(=O)(=O)c3c2cccc3 C01[X(C22H27N3O3S1)] 162 C01 493 O=C(N[C@@H](c1ccc(cc1)C(C)C)C(C)C)CNC1=NS(=O)(=O)c2c1cccc2 O=C(N[C@@H]([C]1[CH][CH][C]([CH][CH]1)C(C)C)C(C)C)C[NH][C]1=NS(=O)(=O)[C]2[C]1[CH][CH][CH][CH]2 CC(C)[C]1[CH][CH][C]([CH][CH]1)[C@H](NC(=O)CNC2=N[S](=O)(=O)[C]3[CH][CH][CH][CH][C]23)C(C)C InChIKey=CIXVJLGVUSRMTC-OAQYLSRUSA-N InChI=1S/C22H27N3O3S/c1-14(2)16-9-11-17(12-10-16)21(15(3)4)24-20(26)13-23-22-18-7-5-6-8-19(18)29(27,28)25-22/h5-12,14-15,21H,13H2,1-4H3,(H,23,25)(H,24,26)/t21-/m1/s1 InChI=1/C22H27N3O3S/c1-14(2)16-9-11-17(12-10-16)21(15(3)4)24-20(26)13-23-22-18-7-5-6-8-19(18)29(27,28)25-22/h5-12,14-15,21H,13H2,1-4H3,(H,23,25)(H,24,26)/t21-/m1/s1/f/h23-24H 2806.5916865912 -1634.2337916 1-A 20867.4733 110 383 493 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.19133 -20.55269 -20.53615 -20.53613 -15.61839 -15.60672 -15.56460 -11.37582 -11.36937 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61.8668 67.4647 39.7647 45.5611 46.6941 108.7690 51.8293 108.5274 82.3524 115.4447 204.5043 55.9445 22.7746 0.7474 0.7490 0.7453 0.7420 0.7164 0.7482 0.7288 0.7500 0.7487 0.7481 0.7486 0.5994 0.7468 0.7492 0.3447 0.4392 0.7498 0.3529 0.5940 0.7479 0.2447 0.6746 0.1455 0.7465 0.5725 0.5713 0.7447 0.5081 0.2010 0.3979 0.7449 0.2466 0.2321 0.3656 0.2060 0.7220 0.6932 0.7207 0.2276 0.7458 0.3232 0.7084 0.7463 0.5689 0.2101 0.4470 0.6343 0.7105 0.6301 0.7316 0.7467 0.2867 0.1291 0.0370 0.0584 0.7500 0.0997 0.7500 0.3734 0.1504 0.7486 0.1758 0.7267 0.7498 0.6106 0.6513 0.2461 0.7500 0.6938 0.6358 0.2957 0.7488 0.7477 0.5620 0.6811 0.4544 0.2253 0.1249 0.7422 0.6357 0.1395 0.2712 0.6936 0.7188 0.7493 0.2615 0.1788 0.3205 0.1541 0.0719 0.4071 0.5335 0.1429 0.7170 0.0601 0.3083 0.4843 0.0850 0.7474 0.3816 0.7423 0.1978 0.0546 0.7492 0.7411 0.2849 0.6010 0.7315 0.3591 0.7499 0.7231 0.2378 0.5894 0.6050 0.3986 0.7004 0.7497 0.7497 0.2395 0.7493 0.7162 0.4828 0.7456 0.3181 0.7318 0.7031 0.5912 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0.5284 0.8571 0.8393 0.3842 0.7417 0.7539 0.5700 0.8238 0.8569 0.8569 0.3865 0.8567 0.8346 0.6512 0.8543 0.4827 0.8451 0.8257 0.7431 0.8230 0.4169 0.4656 0.8335 0.7296 0.6057 0.6542 0.4780 0.2193 0.7720 0.6558 0.1426 0.0315 0.7001 0.0591 0.4029 0.8564 0.7732 0.7503 0.8384 0.8505 0.7667 0.8188 0.8529 0.2898 0.8055 0.8279 0.2986 0.8026 0.2584 0.8530 0.3957 0.2422 0.3007 0.2616 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 6 6 6 6 6 6 6 6 6 6 1 6 6 6 7 6 8 6 7 6 7 16 8 8 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 1 12.00000 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 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 14.00307 31.97207 15.99491 15.99491 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 1.00783 7213.6889 32838.3532 35099.1559 0.99995 0.00429 -0.00948 -0.00430 0.99999 -0.00099 0.00947 0.00103 0.99995 1 0.01201 0.00264 0.00247 0.25018 0.05496 0.05142 11.12 16.86 30.63 46.29 61.37 73.44 88.17 93.70 100.77 150.52 161.63 171.70 178.58 204.08 242.36 258.61 299.34 331.87 348.82 359.87 372.54 381.35 390.53 398.68 439.07 451.41 467.88 475.33 507.93 576.20 596.55 622.01 657.57 661.67 664.98 702.43 719.37 727.44 784.06 820.21 833.30 852.94 874.62 890.12 902.15 938.29 962.96 971.19 986.98 1014.36 1073.86 1094.02 1127.72 1157.98 1180.93 1201.39 1235.65 1247.70 1270.99 1315.92 1368.30 1370.17 1389.11 1428.96 1457.59 1457.79 1471.98 1499.70 1504.71 1525.23 1554.28 1558.22 1563.78 1579.26 1602.68 1605.09 1610.64 1612.97 1629.20 1669.87 1677.80 1731.78 1747.51 1759.06 1762.61 1777.19 1783.00 1797.39 1828.75 1842.32 1861.07 1886.01 1892.51 1898.09 1924.51 1936.83 1959.24 1966.08 1976.85 2034.73 2056.32 2074.95 2089.03 2099.72 2129.06 2131.76 2157.63 2170.78 2198.77 2236.17 2244.51 2249.05 2261.90 2270.15 2289.09 2329.97 2348.19 2350.62 2352.85 2356.73 2362.52 2366.09 2371.01 2377.42 2379.20 2382.10 2438.02 2467.02 2498.70 2532.74 2545.33 2588.41 2618.65 2625.39 2801.84 4597.51 4603.38 4606.76 4612.63 4613.23 4625.95 4649.14 4685.06 4688.54 4700.22 4700.87 4703.56 4705.66 4708.04 4710.84 4730.56 4741.84 4809.94 4831.49 4841.81 4851.60 4862.96 4866.43 4885.53 4900.51 5564.37 5582.32 0.497847 0.524692 0.525636 0.435664 -1633.735945 -1633.709100 -1633.708156 -1633.798128 3.017676D-04 MUNgauss RevisionA2.1 retrievium 11-Feb-2021 DUDE CC(C)c1ccc(cc1)[C@@H](C(C)C)NC(=O)CNC2=NS(=O)(=O)c3c2cccc3 C23768597 RHF 6-31G(d) (6D,10F) C1 413.177314 |X|Y|Z| 128.373177 53.687578 38.799454 64.425516 20 6 7 16 16 3 1 |36.858105| |12.411537|36.858105| |7.525189|12.411685|36.858105| |7.520027|12.516550|7.519208|36.858105| |5.313264|7.523564|5.301261|13.712502|36.858105| |4.009284|4.995525|4.001642|7.878361|13.759789|36.858105| |3.717176|4.381108|3.714430|6.740324|7.885162|13.720478|36.858105| |4.300565|4.981983|4.298981|7.872355|6.927178|8.018973|13.719079|36.858105| |6.056117|7.481059|6.059949|13.699808|8.022670|6.931463|7.887600|13.757425|36.858105| |2.880358|3.243698|2.882338|4.378063|5.013254|7.584101|12.484893|7.421776|4.966083|36.858105| |2.745622|3.042608|2.655807|3.992973|4.772589|7.214380|9.011572|5.729332|4.258626|17.638591|0.500000| |2.511743|2.883939|2.684139|3.710818|4.230826|5.855472|7.440513|5.406242|4.052014|12.301732|0.247878|36.858105| |2.466522|2.846042|2.773489|3.582292|3.797018|4.731872|6.038420|5.313442|4.078484|7.376073|0.152049|12.428561|36.858105| |2.115242|2.358717|2.209599|2.890847|3.249698|4.202455|4.885477|3.885665|3.096524|7.491263|0.198765|12.437086|7.544671|36.858105| |2.671359|2.878441|2.603856|3.713664|3.908215|5.109546|7.661789|6.538790|4.447581|13.082788|0.260937|7.695933|6.264376|6.315110|53.358707| |2.539597|2.637315|2.354973|3.289997|3.439478|4.286573|5.685595|5.126453|3.830407|7.732734|0.210561|5.220011|4.361778|4.910275|19.295809|36.858105| |2.541839|2.613707|2.285318|3.230598|3.480788|4.340136|5.290266|4.552503|3.587703|6.730484|0.219275|4.610790|3.707254|4.448367|11.504615|15.836156|73.516695| |2.286482|2.321767|2.124187|2.783074|2.797516|3.275720|4.133761|4.114334|3.267469|5.007753|0.132091|3.973429|3.675487|3.899294|10.742274|12.512445|14.245619|36.858105| |2.130203|2.117774|1.924254|2.473905|2.497798|2.854007|3.393098|3.349442|2.809894|3.917076|0.110073|3.192683|2.916858|3.213929|7.161380|7.937353|12.951294|13.247495|53.358707| |1.926938|1.896043|1.747264|2.161847|2.154240|2.398557|2.784540|2.810671|2.437880|3.113676|0.086510|2.662818|2.511457|2.701241|5.400539|5.190173|8.610504|7.863004|19.575408|36.858105| 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|1.627266|1.580456|1.472481|1.745035|1.731114|1.873157|2.089313|2.118496|1.919099|2.257888|0.063227|2.010800|1.925370|2.052761|3.632953|3.186944|5.572420|4.006580|7.238846|8.152377|10.273315|76.178924|12.864207|12.863922|36.858105| |1.778373|1.731113|1.591981|1.937675|1.939386|2.125775|2.387596|2.390743|2.134203|2.612059|0.074148|2.268612|2.126823|2.315420|4.266869|3.940531|7.067050|5.013004|10.556738|12.758916|10.942180|52.820159|9.701297|9.700629|13.825100|36.858105| |1.765587|1.711498|1.558040|1.906624|1.930614|2.110196|2.319063|2.283475|2.060626|2.517166|0.073223|2.176509|2.003355|2.225386|3.970734|3.661692|7.010853|4.217922|8.422800|7.293088|7.014474|34.714215|7.143539|7.143324|7.944522|13.778021|36.858105| |1.604444|1.547622|1.417485|1.696364|1.714010|1.846565|1.994188|1.970397|1.811647|2.132661|0.061883|1.882498|1.748734|1.926928|3.275646|2.892704|5.494121|3.237735|5.829486|4.987599|5.489900|30.170118|6.501274|6.501293|6.966689|8.025829|13.732591|36.858105| 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|17.560251|8.757591|5.473504|6.896926|5.419479|4.157357|3.789011|4.224650|5.572749|2.955189|0.079982|2.521447|2.413047|2.142600|3.728342|2.659612|4.839433|2.369382|3.047322|2.012036|2.587319|11.971939|2.704226|3.010786|1.696429|1.870486|1.878312|1.703998|1.568672|1.563522|0.301057|0.500000| |17.546959|8.737837|6.793889|6.719162|4.671832|3.760015|3.700834|4.528361|6.476371|2.893210|0.075428|2.507513|2.505848|2.112746|3.759600|2.631595|4.604034|2.412445|3.042309|2.032272|2.670205|12.347263|2.783841|3.149487|1.710060|1.862064|1.829162|1.656959|1.546820|1.566072|0.301835|0.301701|0.500000| |8.952258|17.532035|8.952877|9.019138|7.457173|4.837617|3.990551|4.203464|5.605554|3.043203|0.081250|2.750278|2.660996|2.280805|3.617350|2.454500|4.397799|2.149118|2.698343|1.777381|2.312203|10.691242|2.465888|2.657433|1.495880|1.638756|1.635277|1.487170|1.377518|1.379288|0.215514|0.213426|0.173727|0.500000| |6.793551|8.737149|17.546525|6.717902|4.663022|3.753236|3.697802|4.526124|6.480611|2.895179|0.072910|2.687055|2.846536|2.211012|3.653980|2.419955|4.106851|2.216833|2.711362|1.817053|2.438062|11.269640|2.597438|2.853170|1.526520|1.643614|1.593194|1.446132|1.364398|1.395456|0.168893|0.139044|0.200414|0.173726|0.500000| |5.473121|8.756432|17.558178|6.894510|5.397090|4.142387|3.783608|4.221503|5.576846|2.958573|0.075265|2.843499|2.973494|2.318855|3.563882|2.328014|3.999301|2.085399|2.552520|1.698973|2.263545|10.466698|2.438708|2.613851|1.428373|1.543747|1.509191|1.372505|1.289391|1.310584|0.140808|0.122481|0.139039|0.213434|0.301653|0.500000| |6.890177|8.783059|17.541514|5.484574|4.268886|3.333349|3.087591|3.474943|4.579867|2.485680|0.064637|2.334907|2.400431|1.968106|3.095848|2.091860|3.638165|1.910384|2.388359|1.609483|2.142415|10.038354|2.326655|2.534104|1.379063|1.481917|1.456173|1.336115|1.259113|1.275480|0.207207|0.140813|0.168901|0.215523|0.301875|0.301093|0.500000| |5.012048|6.990285|4.990566|8.916412|17.700886|8.956913|5.634747|4.979007|5.676179|4.106833|0.113324|3.642494|3.264731|2.927528|4.464437|2.966545|5.440459|2.457553|3.051790|1.957253|2.505607|11.389250|2.638545|2.771660|1.605965|1.790010|1.799585|1.615332|1.475624|1.469917|0.117889|0.144388|0.116987|0.230732|0.116611|0.143246|0.117521|0.500000| |3.393783|4.088770|3.383093|5.630837|8.954541|17.688431|8.911478|5.673558|4.980283|7.077525|0.214820|5.919750|4.448450|4.477494|6.398717|4.057912|7.579904|3.088898|3.732630|2.307609|2.909492|12.887499|3.002140|3.057645|1.819401|2.068635|2.076804|1.824775|1.646077|1.641386|0.081197|0.098973|0.087794|0.115386|0.087540|0.098380|0.081005|0.217675|0.500000| |3.726640|4.082067|3.722254|5.636693|4.981045|5.670907|8.893725|17.723413|8.982166|6.823790|0.144301|5.147404|5.416424|3.853294|9.960791|5.627800|8.240481|4.774990|5.040166|3.110026|4.134905|17.346243|3.902708|4.237185|2.288495|2.573970|2.401495|2.055540|1.901144|1.982442|0.086038|0.101223|0.112923|0.096645|0.112752|0.101017|0.085969|0.107980|0.124198|0.500000| |6.283492|6.913316|6.292142|8.895147|5.672846|4.982034|5.641607|8.978422|17.709447|4.064276|0.098131|3.445416|3.602394|2.735090|5.295105|3.447044|5.678715|3.096753|3.657208|2.382020|3.171495|14.138025|3.191765|3.562376|1.903003|2.089979|2.000280|1.770032|1.652016|1.700948|0.133719|0.150965|0.212368|0.139893|0.212797|0.151206|0.133831|0.124253|0.107981|0.219136|0.500000| |2.574128|3.029805|2.808993|3.896607|4.692113|6.623285|7.139692|5.032651|4.013058|9.012232|0.216909|17.537142|8.966829|8.940903|7.697968|4.262201|7.124211|3.320232|3.791153|2.359557|3.063975|13.413146|3.197977|3.140743|1.833540|2.057399|2.002945|1.753946|1.608666|1.636004|0.063373|0.071704|0.070004|0.081952|0.076386|0.084205|0.067825|0.114556|0.200875|0.125271|0.093352|0.500000| |2.327989|2.612640|2.556267|3.224010|3.308536|4.003785|5.199790|4.924119|3.773748|6.514763|0.137390|8.709797|17.512501|6.844079|9.153812|4.664685|6.724647|4.138267|4.319302|2.744967|3.774860|16.067971|3.861732|3.768008|2.070510|2.277775|2.106759|1.828308|1.716076|1.804292|0.057654|0.063383|0.066729|0.067284|0.074118|0.074679|0.062056|0.079486|0.104004|0.151584|0.095831|0.173547|0.500000| |2.238488|2.585609|2.568587|3.140703|3.345743|4.009320|4.667105|4.173343|3.439340|5.427768|0.123636|8.821660|17.559476|6.894891|6.406783|3.565206|5.572634|3.106178|3.469591|2.240405|3.039830|13.403591|3.252994|3.162564|1.765592|1.928991|1.825709|1.612728|1.513650|1.570702|0.056093|0.060594|0.062693|0.068197|0.072631|0.077563|0.062615|0.082633|0.108552|0.116329|0.086062|0.217344|0.303804|0.500000| |2.774049|3.282422|3.251150|4.222896|4.328768|5.220792|6.750021|6.440360|4.951573|6.771531|0.139065|8.726525|17.579369|5.474067|7.726347|4.060848|6.213410|3.456011|3.775058|2.404844|3.250974|14.146575|3.353265|3.385662|1.861796|2.048675|1.933564|1.695077|1.584670|1.645859|0.067840|0.074089|0.078634|0.083652|0.093673|0.098043|0.076454|0.100678|0.128236|0.177724|0.120195|0.212186|0.300650|0.302114|0.500000| |2.024337|2.216947|2.087644|2.688896|2.929125|3.678039|4.417956|3.718333|2.949401|6.673680|0.172698|8.742512|6.802115|17.554311|9.367271|5.453810|8.308312|4.518172|4.915620|3.026010|3.971874|16.806720|4.111837|3.772438|2.246884|2.536788|2.393545|2.052778|1.889710|1.956949|0.050589|0.056953|0.056859|0.058970|0.058759|0.060182|0.051870|0.073028|0.105091|0.107091|0.073823|0.173583|0.201945|0.168307|0.139268|0.500000| |2.079698|2.300137|2.119954|2.801259|3.219351|4.189324|4.624661|3.602552|2.929244|6.911246|0.218067|8.752563|5.478227|17.547393|7.769628|4.870234|8.452004|3.769753|4.406177|2.699142|3.429541|14.879009|3.607022|3.366525|2.065119|2.354430|2.307605|1.997455|1.810961|1.832487|0.051996|0.059287|0.057192|0.062544|0.058323|0.061395|0.052815|0.081970|0.130239|0.097157|0.071578|0.213012|0.139413|0.141026|0.122295|0.301692|0.500000| 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