Version2.1 2021-01-15T16:49:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[C@H](c1nnc(n1CC=C)SCc2ccc(cc2)Cl)NC(=O)c3ccccc3OC C39755739 RHF 6-31G(d) (6D,7F) CC(C)[C@H](c1nnc(n1CC=C)SCc2ccc(cc2)Cl)NC(=O)c3ccccc3OC C01[X(C24H27Cl1N4O2S1)] 171 C1 542 C=CCn1c(SCc2ccc(cc2)Cl)nnc1[C@@H](C(C)C)NC(=O)c1ccccc1OC C=CCn1c(SCc2ccc(cc2)Cl)nnc1[C@@H](C(C)C)NC(=O)c1ccccc1OC COc1ccccc1C(=O)N[C@H](C(C)C)c2nnc(SCc3ccc(Cl)cc3)n2CC=C InChIKey=BPPAESLLFSGAEE-OAQYLSRUSA-N InChI=1S/C24H27ClN4O2S/c1-5-14-29-22(27-28-24(29)32-15-17-10-12-18(25)13-11-17)21(16(2)3)26-23(30)19-8-6-7-9-20(19)31-4/h5-13,16,21H,1,14-15H2,2-4H3,(H,26,30)/t21-/m1/s1 InChI=1/C24H27ClN4O2S/c1-5-14-29-22(27-28-24(29)32-15-17-10-12-18(25)13-11-17)21(16(2)3)26-23(30)19-8-6-7-9-20(19)31-4/h5-13,16,21H,1,14-15H2,2-4H3,(H,26,30)/t21-/m1/s1/f/h26H CC(C)[C@H](c1nnc(n1CC=C)SCc2ccc(cc2)Cl)NC(=O)c3ccccc3OC C01[X(C24H27Cl1N4O2S1)] 171 C01 542 C=CCn1c(SCc2ccc(cc2)Cl)nnc1[C@@H](C(C)C)NC(=O)c1ccccc1OC C=CCN1[C]([N][N][C]1[C@@H](C(C)C)NC(=O)[C]1[CH][CH][CH][CH][C]1OC)SC[C]1[CH][CH][C]([CH][CH]1)Cl CO[C]1[CH][CH][CH][CH][C]1C(=O)N[C@@H]([C]2[N][N][C](SC[C]3[CH][CH][C](Cl)[CH][CH]3)N2CC=C)C(C)C InChIKey=BPPAESLLFSGAEE-OAQYLSRUSA-N InChI=1S/C24H27ClN4O2S/c1-5-14-29-22(27-28-24(29)32-15-17-10-12-18(25)13-11-17)21(16(2)3)26-23(30)19-8-6-7-9-20(19)31-4/h5-13,16,21H,1,14-15H2,2-4H3,(H,26,30)/t21-/m1/s1 InChI=1/C24H27ClN4O2S/c1-5-14-29-22(27-28-24(29)32-15-17-10-12-18(25)13-11-17)21(16(2)3)26-23(30)19-8-6-7-9-20(19)31-4/h5-13,16,21H,1,14-15H2,2-4H3,(H,26,30)/t21-/m1/s1/f/h26H 3404.8827958174 -2149.0455726 1-A 24077.1827 124 418 542 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82747 -91.96332 -20.59869 -20.52787 -15.63083 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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 1 6 7 7 6 7 6 6 6 16 6 6 6 6 6 6 6 17 7 6 8 6 6 6 6 6 6 8 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 1.00783 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 9492.7520 37397.9605 42399.4333 1.00000 -0.00032 0.00065 0.00032 1.00000 -0.00069 -0.00065 0.00069 1.00000 1 0.00912 0.00232 0.00204 0.19012 0.04826 0.04257 13.11 15.13 22.83 32.09 37.98 42.95 68.57 72.90 86.02 93.40 97.54 106.41 113.64 136.17 156.11 201.30 209.32 222.44 237.95 266.92 307.90 320.74 337.47 360.80 368.01 378.16 390.94 420.48 434.48 469.00 491.55 522.62 557.11 577.38 583.26 598.08 622.20 632.85 648.42 659.78 683.34 720.22 739.52 779.53 813.21 827.99 863.11 868.06 904.76 931.30 949.16 1002.95 1030.47 1034.08 1108.54 1118.48 1163.55 1183.07 1198.18 1205.61 1227.85 1234.32 1262.86 1276.35 1282.55 1333.86 1358.91 1374.87 1400.65 1410.32 1424.39 1452.86 1467.99 1491.19 1497.06 1508.40 1549.27 1565.79 1583.16 1594.55 1602.32 1602.58 1606.02 1643.62 1646.24 1656.74 1691.52 1713.12 1733.70 1748.06 1749.05 1764.11 1775.26 1794.98 1806.63 1823.56 1831.56 1860.96 1871.63 1878.09 1897.25 1899.50 1903.89 1918.89 1932.93 1968.78 2003.60 2037.93 2054.09 2063.62 2070.92 2077.52 2097.12 2117.46 2139.75 2181.93 2199.39 2221.79 2241.89 2254.70 2265.95 2287.97 2309.58 2316.36 2345.21 2350.12 2354.44 2360.36 2371.14 2375.46 2383.03 2386.28 2391.38 2408.68 2411.23 2423.22 2447.95 2530.17 2549.21 2569.14 2599.45 2601.49 2698.08 2778.19 4603.99 4613.88 4622.60 4641.57 4685.85 4693.36 4702.55 4716.61 4731.69 4731.72 4745.78 4787.30 4795.47 4798.40 4800.44 4814.48 4819.56 4840.88 4848.01 4848.72 4854.03 4881.42 4895.10 4896.57 4907.03 4916.22 5558.90 0.512525 0.542835 0.543779 0.443398 -2148.533048 -2148.502737 -2148.501793 -2148.602174 3.366795D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2021 DUDE CC(C)[C@H](c1nnc(n1CC=C)SCc2ccc(cc2)Cl)NC(=O)c3ccccc3OC C39755739 RHF 6-31G(d) (6D,10F) C1 470.154326 |X|Y|Z| 64.914197 37.700636 135.801364 69.267710 22 6 7 16 17 4 1 |36.858105| |12.437861|36.858105| |7.585827|12.426293|36.858105| |7.521972|12.343434|7.521370|36.858105| |6.894943|8.884160|6.929120|17.671654|0.500000| |4.906420|7.517937|6.319524|12.608552|0.248904|36.858105| |4.295153|6.406702|5.651011|7.699417|0.160169|14.865518|53.358707| |3.313472|4.463166|4.306224|5.279986|0.124598|8.893348|18.996565|53.358707| |3.174706|4.148820|4.068444|5.275912|0.133912|8.907459|12.171273|20.208110|36.858105| |3.794987|5.071786|4.800420|7.462739|0.197162|13.943994|11.926757|11.897882|14.018949|53.358707| |3.480163|4.250836|4.106217|6.056348|0.191962|7.473350|7.213075|7.208720|7.505080|17.716274|36.858105| |3.428785|4.084504|4.338960|5.212153|0.177273|5.758772|5.950906|5.854083|5.532530|10.500310|12.657394|36.858105| |3.519156|3.919779|4.152286|4.784449|0.173773|4.634344|4.914284|4.653099|4.076287|7.309252|7.662207|14.447319|36.858105| |2.479722|3.024801|3.052504|3.624778|0.097734|4.949461|6.733702|9.542733|10.822656|9.430269|5.879052|4.767158|3.593378|388.023441| |2.222333|2.686560|2.717402|3.031379|0.079194|3.987639|6.075612|8.927463|6.967200|6.386593|3.876125|3.369188|2.732989|74.016076|36.858105| |1.899390|2.226578|2.265185|2.473478|0.066017|3.069168|4.494164|5.881164|4.648210|4.847905|3.192569|2.878271|2.403212|49.665856|12.626939|36.858105| 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|17.592292|8.724760|5.490789|6.775792|0.167476|4.535463|5.499021|4.285889|3.007876|4.838322|3.276189|3.112393|3.177092|16.869365|2.141365|1.838198|1.717944|1.530726|1.455631|1.523612|1.707974|10.326919|9.847418|5.736915|8.723855|4.739733|5.098051|3.841492|3.116093|3.020294|3.524248|5.637989|2.572034|0.302198|0.500000| |17.527581|8.761869|6.818383|6.850076|0.205722|4.532581|5.195569|4.169209|3.042973|5.052636|3.595812|3.672749|3.964661|17.273892|2.135447|1.844727|1.705853|1.527385|1.468355|1.551210|1.738988|10.430287|7.971871|5.087177|8.969018|3.921855|3.870739|3.056729|2.622005|2.630406|3.094907|5.228098|2.428364|0.301617|0.301716|0.500000| |8.881223|17.545579|8.913402|8.890637|0.174962|6.966851|9.594546|6.405355|4.090064|6.349978|3.761190|3.508449|3.289446|21.134990|2.744725|2.256937|2.049917|1.787905|1.700013|1.808390|2.080737|11.813329|9.432401|4.699827|7.196180|3.825770|3.738929|3.016142|2.628830|2.654308|3.102979|5.289828|2.466585|0.212058|0.212712|0.173157|0.500000| |6.821603|8.763197|17.521453|6.855296|0.207179|5.651488|6.447886|5.237935|3.857626|6.403883|4.349515|4.966356|5.019693|21.311950|2.592190|2.195936|1.958354|1.737809|1.695474|1.838955|2.105498|11.863189|6.294765|3.866939|7.028599|3.009837|2.809595|2.335296|2.116040|2.193499|2.569887|4.626959|2.222293|0.171065|0.139077|0.200718|0.173528|0.500000| |5.494567|8.730418|17.599872|6.775019|0.168421|7.037260|9.220869|7.092543|4.782520|7.345118|4.334622|4.546869|4.079836|24.756383|3.122058|2.546237|2.219415|1.935186|1.883086|2.065743|2.421384|12.954466|6.210548|3.608217|6.200827|2.898488|2.703417|2.276223|2.081555|2.163735|2.517586|4.558295|2.206543|0.143021|0.122401|0.139016|0.214249|0.300775|0.500000| |7.024938|8.813247|17.556262|5.479931|0.141773|4.750752|6.211686|4.949778|3.379860|5.166368|3.329583|3.524668|3.451327|18.847239|2.437516|2.067459|1.849200|1.645520|1.606529|1.739955|1.985313|11.289487|5.593742|3.334460|5.717199|2.752046|2.682935|2.267243|2.028843|2.054724|2.347086|4.118872|1.998042|0.215068|0.142906|0.171169|0.212439|0.301772|0.302469|0.500000| |3.712977|4.355191|3.954657|6.540523|0.219132|6.887629|6.586051|6.185899|5.795741|12.481826|17.653579|8.896059|7.283967|32.850388|3.315109|2.791427|2.587493|2.235235|2.085849|2.183394|2.508519|14.293553|8.069777|6.399242|13.900004|4.531398|3.504889|2.878917|2.813079|3.262997|4.264431|9.233732|4.184711|0.086132|0.099471|0.108239|0.105606|0.116582|0.110416|0.089857|0.500000| |2.920519|3.466019|3.372155|4.614715|0.138797|5.698280|6.182911|6.700451|7.201770|12.607728|17.598916|8.911727|6.035220|49.443219|4.207680|3.540947|3.225077|2.731466|2.536888|2.675763|3.135035|16.935261|5.632096|4.180682|8.167108|3.380580|2.754774|2.376518|2.377116|2.743832|3.372091|7.346068|3.715841|0.070920|0.077705|0.083144|0.088256|0.097734|0.099809|0.078667|0.303667|0.500000| |3.112166|3.744469|4.197285|4.464821|0.141360|5.193490|5.773031|5.954223|5.619471|9.326881|8.641771|17.672555|9.139699|36.600896|3.630886|3.111489|2.688961|2.356161|2.315106|2.563256|3.007300|15.722176|4.817832|3.358146|6.578815|2.693415|2.338317|2.018916|1.954596|2.145720|2.538959|5.047736|2.549545|0.077492|0.077982|0.090849|0.091686|0.131480|0.128156|0.096472|0.171745|0.204958|0.500000| |3.237168|3.515549|3.893463|3.988938|0.138069|3.854610|4.292336|4.098467|3.485534|5.847070|5.487894|9.109654|17.715817|22.569401|2.498926|2.237210|2.026308|1.836056|1.808967|1.951242|2.183183|12.790676|4.486214|3.310743|6.936066|2.648744|2.338292|2.014768|1.929013|2.088859|2.454620|4.753588|2.390605|0.080692|0.080429|0.101945|0.082821|0.133536|0.105936|0.092823|0.143452|0.130038|0.218072|0.500000| |3.702644|3.946976|3.930407|4.943569|0.187293|4.457141|4.690181|4.342601|3.726122|6.729132|6.975884|9.094955|17.696500|23.117244|2.522321|2.226573|2.057090|1.844934|1.777623|1.880303|2.106082|12.530949|5.781536|4.579631|10.717620|3.452759|2.920139|2.448991|2.342912|2.586974|3.159493|6.226752|3.011138|0.087859|0.094791|0.118916|0.091363|0.129667|0.103581|0.091658|0.219698|0.154255|0.173397|0.288525|0.500000| |2.251950|2.718749|2.669911|3.079527|0.078836|4.045858|6.382298|9.409688|6.659490|6.215448|3.691951|3.117689|2.574402|56.537935|17.654414|8.839428|7.103112|4.710450|3.978420|4.201006|5.649523|23.516962|3.954334|2.640732|4.461841|2.430350|2.168209|1.977358|1.984550|2.181552|2.441788|4.787334|2.565605|0.058059|0.061071|0.059465|0.078558|0.069796|0.084198|0.066740|0.090545|0.109803|0.090300|0.064943|0.067316|0.500000| |2.291564|2.804330|2.910590|3.071836|0.079659|4.049714|6.400152|9.456759|6.660839|6.207655|3.681271|3.328977|2.713401|56.545212|17.655323|8.838913|5.651513|4.201782|3.978283|4.708978|7.098440|23.516240|3.740920|2.465683|4.243075|2.213194|1.998436|1.807581|1.784487|1.932969|2.168722|4.197557|2.220752|0.059792|0.060638|0.060785|0.080211|0.076231|0.095185|0.072956|0.087301|0.106346|0.101767|0.069773|0.068900|0.303204|0.500000| |1.802743|2.073856|2.030786|2.339568|0.062111|2.830409|4.098140|5.117022|3.992882|4.391637|2.951434|2.552424|2.183698|37.883356|7.009773|8.912165|17.711928|8.956035|5.673365|4.956435|5.658910|31.638161|3.115088|2.195785|3.793773|2.090794|1.869985|1.753449|1.809255|2.009681|2.187190|4.357573|2.483752|0.046725|0.049495|0.048533|0.058766|0.054581|0.061707|0.051618|0.074898|0.092171|0.073054|0.055793|0.057924|0.212982|0.143446|0.500000| |1.476595|1.656050|1.647139|1.822839|0.049313|2.110172|2.990249|3.521831|2.733513|3.210161|2.261374|2.058508|1.816481|24.699206|4.088978|5.622929|8.898720|17.748543|8.926820|5.642792|4.959217|53.799410|2.425178|1.737476|3.051052|1.670574|1.520272|1.446655|1.496673|1.641391|1.749165|3.436780|1.996201|0.038749|0.040473|0.040164|0.046543|0.044846|0.049415|0.042572|0.058207|0.069860|0.059408|0.047507|0.048215|0.111689|0.096803|0.215460|0.500000| |1.504192|1.703358|1.784070|1.819529|0.049826|2.112175|2.994963|3.528042|2.734959|3.209346|2.257265|2.209973|1.939496|24.722932|4.089053|5.623005|4.959297|5.642751|8.926592|17.748757|8.899033|53.794028|2.304903|1.617091|2.883549|1.502286|1.380949|1.290617|1.298714|1.398583|1.514301|2.928822|1.633760|0.040017|0.040173|0.041172|0.047380|0.049033|0.054674|0.046511|0.056147|0.067755|0.067535|0.052335|0.049688|0.096781|0.111647|0.107625|0.124249|0.500000| |1.853639|2.169082|2.305927|2.332506|0.063145|2.835139|4.110169|5.135926|3.997158|4.389324|2.942157|2.859943|2.407800|37.965623|7.009643|8.911859|5.658893|4.956396|5.673355|8.956118|17.712251|31.637548|2.871574|1.966499|3.485123|1.785796|1.627103|1.494335|1.487390|1.605992|1.772397|3.438262|1.870405|0.048999|0.048948|0.050343|0.060478|0.062699|0.073009|0.059150|0.070650|0.087485|0.090066|0.064116|0.060531|0.143364|0.212696|0.124215|0.107624|0.215473|0.500000| |5.730968|6.768194|4.498298|9.051521|0.180779|7.055724|8.506091|6.250720|4.298310|6.987417|4.296070|3.530222|3.294934|22.421575|2.805330|2.319057|2.185929|1.890756|1.748729|1.810399|2.065110|12.138544|26.029579|9.416387|10.890640|7.602337|6.609167|4.685589|4.012578|4.200689|5.397902|8.640005|3.637795|0.126082|0.184184|0.135953|0.197512|0.111899|0.118063|0.107184|0.133647|0.102581|0.087211|0.079131|0.097199|0.083249|0.077101|0.064797|0.049977|0.046696|0.058081|0.500000| |4.955663|4.301814|3.218034|4.616155|0.118220|3.626425|4.492287|3.752666|2.690600|4.212391|2.954562|2.633783|2.656860|15.733661|2.005828|1.751040|1.689188|1.510925|1.411882|1.444641|1.598632|10.084515|9.021407|7.089452|9.451063|8.964407|17.715198|8.918958|5.672495|4.962301|5.644188|7.604415|3.329971|0.115984|0.186770|0.127160|0.117913|0.085194|0.080786|0.082967|0.093787|0.073575|0.065353|0.066227|0.081611|0.058549|0.055008|0.049710|0.040608|0.037776|0.044763|0.191141|0.500000| |3.050160|2.798217|2.288136|2.958798|0.077586|2.589241|3.356509|2.973319|2.133823|3.181530|2.261840|2.029543|2.035363|13.127749|1.719767|1.539284|1.517942|1.377141|1.281186|1.291717|1.406446|9.278433|5.128603|4.101855|6.163262|5.627844|8.894550|17.733782|8.908060|5.628107|4.928406|6.505697|3.130703|0.077343|0.101974|0.080411|0.078998|0.061060|0.059505|0.060492|0.070039|0.058856|0.051459|0.051712|0.061555|0.050617|0.046720|0.044971|0.037540|0.033808|0.038930|0.112201|0.214795|0.500000| |2.374606|2.298180|1.947842|2.534672|0.067612|2.345156|3.045841|2.813686|2.061567|3.020019|2.189838|1.929742|1.913625|13.129023|1.718226|1.562001|1.573790|1.435601|1.320468|1.311335|1.415087|9.607978|4.276157|3.561446|5.592862|4.954408|5.665746|8.934501|17.715574|8.949290|5.652609|7.471517|3.922927|0.060170|0.074960|0.064017|0.064414|0.052615|0.051966|0.050914|0.067819|0.058841|0.049021|0.048428|0.057720|0.050887|0.045793|0.047201|0.039621|0.034139|0.038636|0.092088|0.124395|0.214370|0.500000| |2.350283|2.369109|2.029161|2.762914|0.074804|2.645732|3.364876|3.189514|2.414815|3.555454|2.644765|2.246310|2.195091|15.640012|1.991360|1.811892|1.847845|1.673182|1.518199|1.495522|1.617662|10.956350|4.655192|4.088887|6.602903|5.627190|4.966652|5.650936|8.944928|17.767873|8.892017|12.570699|7.498261|0.058430|0.072026|0.064331|0.065329|0.055416|0.054985|0.051885|0.083469|0.072870|0.056378|0.054529|0.066576|0.059108|0.051923|0.056175|0.046343|0.038579|0.043716|0.097457|0.107753|0.124241|0.217414|0.500000| |2.277112|2.337699|2.058391|2.819966|0.079670|2.759613|3.391361|3.300818|2.626561|3.939229|3.135556|2.621887|2.569115|17.610999|2.140517|1.968619|2.013676|1.827528|1.657386|1.629346|1.758611|11.934197|4.518088|4.112060|7.394281|4.790286|3.814821|3.751800|4.592719|6.743435|7.083777|16.448365|17.570555|0.056167|0.067435|0.064117|0.062653|0.057559|0.056223|0.051862|0.101295|0.089442|0.064706|0.062914|0.078971|0.062259|0.054976|0.060961|0.050560|0.041942|0.047329|0.089125|0.088660|0.086904|0.113406|0.223070|0.500000| 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