Version2.4 2021-05-28T15:53:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](Cn1c(=O)c2ccc(cc2nc1S[C@@H](C)C(=O)Nc3ccc(c(c3)Cl)C#N)C(=O)[O-])O C13052489 RHF 6-31G(d) (6D,7F) C[C@H](Cn1c(=O)c2ccc(cc2nc1S[C@@H](C)C(=O)Nc3ccc(c(c3)Cl)C#N)C(=O)[O-])O C01[X(C22H18Cl1N4O5S1)] 147 C1 539 N#Cc1ccc(cc1Cl)NC(=O)[C@@H](Sc1nc2cc(ccc2c(=O)n1C[C@H](O)C)C(=O)[O-])C N#Cc1ccc(cc1Cl)NC(=O)[C@@H](Sc1nc2cc(ccc2c(=O)n1C[C@H](O)C)C(=O)[O-])C C[C@@H](O)CN1C(=O)c2ccc(cc2N=C1S[C@@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)C([O-])=O InChIKey=WNDPFQDAOAXCIF-NEPJUHHUSA-M InChI=1S/C22H19ClN4O5S/c1-11(28)10-27-20(30)16-6-4-13(21(31)32)7-18(16)26-22(27)33-12(2)19(29)25-15-5-3-14(9-24)17(23)8-15/h3-8,11-12,28H,10H2,1-2H3,(H,25,29)(H,31,32)/p-1/t11-,12+/m1/s1 InChI=1/C22H19ClN4O5S/c1-11(28)10-27-20(30)16-6-4-13(21(31)32)7-18(16)26-22(27)33-12(2)19(29)25-15-5-3-14(9-24)17(23)8-15/h3-8,11-12,28H,10H2,1-2H3,(H,25,29)(H,31,32)/p-1/t11-,12+/m1/s1/fC22H18ClN4O5S/h25H/q-1 C[C@H](Cn1c(=O)c2ccc(cc2nc1S[C@@H](C)C(=O)Nc3ccc(c(c3)Cl)C#N)C(=O)[O-])O C01[X(C22H18Cl1N4O5S1)] 147 C01 539 N#Cc1ccc(cc1Cl)NC(=O)[C@@H](Sc1nc2cc(ccc2c(=O)n1C[C@H](O)C)C(=O)[O-])C N#C[C]1[CH][CH][C]([CH][C]1Cl)NC(=O)[C@@H](SC1=N[C]2[CH][C]([CH][CH][C]2C(=O)N1C[C@H](O)C)[C]([O])=O)C C[C@@H](O)CN1C(=O)[C]2[CH][CH][C]([CH][C]2N=C1S[C@@H](C)C(=O)N[C]3[CH][CH][C](C#N)[C](Cl)[CH]3)C([O])=O InChIKey=DLYJUBQBBDBFJE-NEPJUHHUSA-N InChI=1S/C22H18ClN4O5S/c1-11(28)10-27-20(30)16-6-4-13(21(31)32)7-18(16)26-22(27)33-12(2)19(29)25-15-5-3-14(9-24)17(23)8-15/h3-8,11-12,28H,10H2,1-2H3,(H,25,29)/t11-,12+/m1/s1 InChI=1/C22H18ClN4O5S/c1-11(28)10-27-20(30)16-6-4-13(21(31)32)7-18(16)26-22(27)33-12(2)19(29)25-15-5-3-14(9-24)17(23)8-15/h3-8,11-12,28H,10H2,1-2H3,(H,25,29)/t11-,12+/m1/s1/f/h25H 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1724.05 1738.91 1749.54 1754.92 1781.85 1819.29 1853.73 1856.08 1871.59 1884.78 1916.99 1925.90 1980.25 1984.15 1999.07 2010.88 2032.86 2043.49 2083.86 2119.44 2178.17 2185.51 2185.81 2226.59 2237.64 2253.37 2254.27 2266.05 2287.16 2353.07 2355.88 2360.72 2361.50 2367.31 2369.67 2397.17 2459.09 2529.40 2561.15 2591.77 2597.22 2616.64 2768.24 2803.83 2820.95 3740.79 4606.12 4642.67 4643.19 4692.47 4707.32 4715.25 4737.19 4767.50 4799.32 4836.03 4877.55 4887.52 4904.46 4913.86 4930.44 5005.58 5489.80 5928.99 0.405308 0.434203 0.435147 0.342182 -2292.391207 -2292.362312 -2292.361368 -2292.454333 3.118061D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE C[C@H](Cn1c(=O)c2ccc(cc2nc1S[C@@H](C)C(=O)Nc3ccc(c(c3)Cl)C#N)C(=O)[O-])O C13052489 RHF 6-31G(d) (6D,10F) C1 485.068644 |X|Y|Z| 100.455299 76.987642 43.679219 69.644942 20 6 7 16 16 3 1 |36.858105| |12.489307|36.858105| |8.895039|17.555280|0.500000| |7.592873|12.471187|0.246653|36.858105| |4.974215|7.618875|0.193896|13.019100|53.358707| |4.067902|5.637348|0.139010|7.766444|18.351648|36.858105| |4.112216|5.324873|0.123555|7.052409|11.441831|15.905665|73.516695| |3.195921|4.197410|0.111990|5.075599|10.722963|13.047020|14.338214|36.858105| |2.723625|3.392514|0.089862|3.866196|6.969892|7.624843|11.684891|13.601886|36.858105| |2.327813|2.825028|0.077024|3.111622|5.391404|5.080401|7.935304|7.925736|13.855702|36.858105| |2.240294|2.720840|0.076462|2.976335|5.209478|4.484052|6.702128|6.825972|7.891242|13.574762|36.858105| |2.471855|3.070077|0.088117|3.424456|6.310392|5.103887|7.116432|7.918592|6.876490|7.958912|13.844694|36.858105| |2.978020|3.872284|0.110012|4.551243|9.509209|7.763461|9.482431|13.726463|7.917296|6.883784|7.926516|13.725705|36.858105| |3.284641|4.341481|0.129700|5.190377|11.080022|6.755240|8.442725|7.865934|5.162876|4.585046|5.215275|7.985030|13.708100|53.358707| |4.135176|5.830020|0.174885|7.651851|18.875056|7.881907|9.677716|6.992387|4.624392|3.885434|4.075396|5.399797|8.341286|20.546692|36.858105| |4.305754|5.506487|0.183534|6.361411|9.595468|4.719272|6.827379|4.221960|3.225718|2.868083|3.041903|3.812084|4.840110|9.864402|10.653441|388.023441| |3.087533|3.701170|0.119842|4.016256|6.309366|3.648086|5.368947|3.646361|2.917545|2.749663|3.078348|3.950824|4.532867|9.112594|6.769113|73.989077|36.858105| |2.824977|3.397027|0.105627|3.830367|6.340347|3.810140|5.527639|3.976284|3.159678|3.014175|3.458922|4.609240|5.212617|10.795924|6.942240|57.075826|17.677414|0.500000| |2.789467|3.136822|0.099184|3.360316|4.897527|2.930265|4.507557|2.873853|2.394201|2.273438|2.499915|3.050540|3.374969|6.054314|4.631897|49.842572|12.454853|0.245632|36.858105| |2.900197|3.476457|0.115690|3.500475|5.438959|3.299175|4.912219|3.398122|2.803369|2.709481|3.082623|3.893273|4.221191|7.767420|5.428866|48.451814|12.408934|0.244775|7.590661|36.858105| |2.816443|3.252166|0.109172|3.145446|4.625976|2.843169|4.361294|2.865070|2.429557|2.350778|2.619152|3.161618|3.383577|5.816894|4.278356|39.422447|8.001506|0.164726|6.849996|15.884152|73.516695| |2.681534|3.269575|0.105741|3.309110|5.391596|3.446221|5.059578|3.776287|3.143577|3.131699|3.724325|4.861180|4.952591|8.672314|5.328902|38.299526|7.831908|0.209810|5.209873|14.027107|14.915863|53.358707| |2.402101|2.868861|0.091403|2.812618|4.455908|2.989107|4.513391|3.317055|2.910048|2.991780|3.570012|4.345060|4.138779|6.381649|4.038021|28.131461|5.015247|0.135793|3.885524|7.651144|11.557816|18.508187|36.858105| |2.197141|2.619266|0.080759|2.604950|4.192881|2.958244|4.488458|3.439944|3.137930|3.385762|4.230006|4.979875|4.308735|6.030858|3.670312|23.768773|3.988177|0.114771|3.178263|5.155177|7.877802|10.855009|13.642316|36.858105| |1.970927|2.297332|0.069957|2.249152|3.515562|2.527609|3.946236|2.891670|2.747971|3.004021|3.621310|3.913592|3.410691|4.623965|2.943564|19.389919|3.132260|0.088691|2.633412|3.904446|6.414240|7.091154|7.933988|13.849739|36.858105| |1.904301|2.179431|0.066866|2.090845|3.174896|2.248968|3.565003|2.484202|2.353172|2.505019|2.891556|3.107839|2.845578|3.961709|2.625678|18.034002|2.895572|0.079461|2.513356|3.673176|6.424628|6.183538|6.818986|7.901366|13.667089|36.858105| |2.035588|2.320778|0.072671|2.197748|3.292109|2.267449|3.584150|2.442996|2.257640|2.338038|2.660034|2.944024|2.803782|4.069815|2.758503|19.780456|3.234742|0.085807|2.828707|4.338556|8.033332|7.012569|7.962489|6.904021|7.977804|13.705746|36.858105| |2.289321|2.655081|0.085081|2.525796|3.825519|2.559929|3.971928|2.742564|2.454568|2.499056|2.866812|3.315661|3.235254|4.924331|3.326322|24.511239|4.208664|0.108653|3.545040|6.315818|11.762739|10.557474|13.671255|7.896797|6.863745|7.870486|13.806279|36.858105| |1.878908|2.078656|0.064708|1.941732|2.819406|1.938704|3.127292|2.036508|1.899067|1.942895|2.147430|2.330390|2.266490|3.288889|2.304500|17.004928|2.702808|0.070617|2.485842|3.454617|6.789483|5.049579|4.783982|4.233012|4.758851|7.001210|10.940147|7.106848|448.794386| |1.700962|1.912709|0.057805|1.831032|2.738328|1.967257|3.176107|2.156359|2.089772|2.236127|2.524239|2.618112|2.401047|3.281970|2.209299|15.175156|2.375984|0.065406|2.118699|2.881209|5.111736|4.602906|4.499112|5.120203|7.770350|13.223213|7.689832|5.084216|50.191975|36.858105| |1.563669|1.738159|0.052020|1.664189|2.465322|1.784823|2.915228|1.944664|1.908528|2.044089|2.271776|2.313578|2.129639|2.886539|1.961325|13.480518|2.081037|0.057396|1.883502|2.460245|4.385600|3.830687|3.547239|3.968558|5.479586|7.391687|5.400249|3.931223|41.114003|16.758540|53.358707| |1.919478|2.265895|0.064268|2.414991|4.013498|3.290445|5.144555|4.393759|4.956694|7.376506|12.292667|7.547280|4.998973|5.295772|3.163605|18.120385|2.678547|0.082773|2.243326|2.757405|4.259769|4.556290|3.393790|4.240907|3.861663|3.017797|2.670684|2.778016|17.294913|2.694962|3.331084|36.858105| |1.774870|2.062894|0.057797|2.190131|3.552983|2.953772|4.781066|3.803084|4.531381|6.728854|8.111661|5.328584|4.011805|4.359030|2.715775|15.832740|2.298354|0.070045|1.969528|2.347077|3.699009|3.757073|2.809340|3.396074|3.232836|2.630094|2.333347|2.385804|15.539326|2.427856|3.070051|15.561517|73.516695| |1.872960|2.202885|0.063586|2.322000|3.825969|3.003679|4.658677|3.859675|4.024787|5.269879|8.136890|6.962607|4.644102|5.282968|3.118489|18.434976|2.840503|0.088087|2.375270|3.004041|4.623323|5.123723|3.942275|5.247823|4.753886|3.530527|3.049635|3.156968|19.226651|3.092775|3.759013|15.419703|15.139897|73.516695| |7.890673|13.573173|0.259022|8.065970|9.015950|5.965610|10.590745|4.499805|3.782376|3.094101|2.888025|3.152747|3.921342|5.522336|4.998867|30.274501|3.175169|0.083394|2.677165|3.109042|5.157813|4.188026|2.804931|2.643692|2.355701|2.221163|2.317956|2.590539|16.592499|1.966919|2.442673|2.390336|3.902550|4.067361|73.516695| |17.540211|8.770559|0.213096|6.842271|6.270561|3.673071|6.460421|2.952078|2.506666|2.172293|2.121341|2.363075|2.826600|4.352606|4.039626|32.569501|3.234954|0.081026|3.013803|2.965824|5.174986|3.630055|2.358454|2.131496|1.905429|1.848935|1.993581|2.259078|14.864104|1.648964|2.062638|1.832010|3.004905|3.203884|10.089030|0.500000| |17.556200|8.829215|0.173805|6.939956|6.280767|4.016693|7.660042|3.110808|2.706435|2.292127|2.167339|2.352223|2.818620|4.106310|3.713379|26.206096|2.733162|0.071110|2.490616|2.550048|4.368907|3.266677|2.168802|2.020492|1.826535|1.756383|1.853309|2.057762|13.755482|1.583795|1.994770|1.856649|3.083861|3.187900|12.626209|0.299631|0.500000| |17.545143|8.831429|0.212758|5.513783|5.583894|3.497650|6.266127|2.870490|2.503895|2.178706|2.104957|2.298139|2.704257|4.011507|3.571873|26.646574|2.836342|0.071730|2.585205|2.759983|4.872112|3.490265|2.349118|2.145521|1.950738|1.909992|2.051447|2.283760|15.424587|1.717082|2.155262|1.829915|3.019021|3.190232|12.645379|0.301431|0.301420|0.500000| |6.886986|8.915158|0.174789|17.693777|12.675502|7.759343|15.344848|4.879763|3.902216|3.079735|2.852912|3.172126|4.112614|5.929160|5.762069|33.815081|3.325573|0.090328|2.869553|2.943241|4.754410|3.865236|2.475336|2.344634|2.058147|1.912748|1.985015|2.237661|14.198690|1.698130|2.118989|2.320609|3.804522|3.907540|13.178623|0.166842|0.206503|0.141402|0.500000| |7.048032|8.840167|0.210331|17.608307|12.407633|5.846087|9.490468|4.264626|3.328099|2.772857|2.712366|3.146488|4.060675|6.601068|7.083473|51.613987|4.305380|0.112108|3.736583|3.569202|5.748079|4.416831|2.715167|2.477158|2.137198|2.001978|2.125160|2.458886|15.207070|1.754022|2.172164|2.244203|3.619297|3.883797|10.252199|0.208767|0.175618|0.142377|0.302603|0.500000| |2.728444|3.327822|0.085749|3.762771|6.355302|7.055456|12.893652|8.922730|17.735305|8.902101|5.610027|4.955399|5.650239|5.696379|3.997040|20.743115|2.589830|0.076537|2.176033|2.484502|3.905061|3.702061|2.543197|2.704430|2.425310|2.122407|2.045885|2.201571|14.087271|1.914386|2.404947|4.037702|6.935762|5.948426|6.768716|0.069007|0.077018|0.069738|0.110273|0.089247|0.500000| |2.110756|2.500841|0.067882|2.706259|4.481638|4.112799|6.816542|5.625422|8.903598|17.755461|8.948984|5.681576|4.961113|4.961040|3.196706|17.580030|2.384851|0.071816|2.017855|2.368915|3.722291|3.683899|2.644246|3.005354|2.765148|2.334679|2.157590|2.260860|14.601938|2.130752|2.687759|6.923876|13.456610|8.606485|4.900658|0.054726|0.058226|0.055405|0.075463|0.067584|0.212350|0.500000| |2.313483|2.823617|0.082707|3.099401|5.494222|4.149115|5.956093|5.639588|4.959226|5.666907|9.019588|17.783917|8.905280|9.941299|4.934455|26.882121|4.261189|0.142367|3.274850|4.301234|6.093350|7.699584|5.028519|5.943956|4.426320|3.417864|3.225967|3.679298|20.051821|2.820820|3.352246|7.105391|8.767162|14.061294|5.040825|0.062300|0.060645|0.060184|0.078856|0.081255|0.107657|0.125128|0.500000| 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|2.926646|3.211042|0.103313|3.311733|4.619503|2.753664|4.303695|2.648099|2.227938|2.104596|2.280248|2.724911|3.022180|5.270984|4.185209|46.508932|8.772845|0.173116|17.615098|6.865059|12.948602|6.335223|3.647272|2.954737|2.501899|2.444458|2.800543|3.493294|20.322271|2.076026|2.521283|2.057092|3.241717|3.853400|4.803304|0.089372|0.071522|0.076234|0.078310|0.102975|0.056933|0.052307|0.079964|0.302561|0.299612|0.500000| |2.717738|3.376533|0.106589|3.552755|6.116249|3.959113|5.643481|4.536305|3.664073|3.658021|4.498047|6.398979|6.507569|11.973155|6.343358|40.020107|7.713122|0.241135|4.927980|9.542306|10.910198|25.956675|9.323358|7.607238|4.916757|4.065586|4.297035|5.749332|25.567994|3.124501|3.593930|3.873337|5.527407|7.692002|5.698975|0.074528|0.068334|0.071076|0.084887|0.095646|0.085691|0.085530|0.215217|0.131450|0.117393|0.118337|0.500000| 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