Version2.1 2020-12-15T10:44:53Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)Sc2ccccc2NC(=O)COC(=O)C[C@@H](c3ccccc3Cl)NC(=O)N C21139108 RHF 6-31G(d) (6D,7F) c1ccc(cc1)Sc2ccccc2NC(=O)COC(=O)C[C@@H](c3ccccc3Cl)NC(=O)N C01[X(C24H22Cl1N3O4S1)] 159 C1 547 O=C(Nc1ccccc1Sc1ccccc1)COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)N O=C(Nc1ccccc1Sc1ccccc1)COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)N NC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccccc1Sc2ccccc2)c3ccccc3Cl InChIKey=LDHKKNQNPWPKOC-FQEVSTJZSA-N InChI=1S/C24H22ClN3O4S/c25-18-11-5-4-10-17(18)20(28-24(26)31)14-23(30)32-15-22(29)27-19-12-6-7-13-21(19)33-16-8-2-1-3-9-16/h1-13,20H,14-15H2,(H,27,29)(H3,26,28,31)/t20-/m0/s1 InChI=1/C24H22ClN3O4S/c25-18-11-5-4-10-17(18)20(28-24(26)31)14-23(30)32-15-22(29)27-19-12-6-7-13-21(19)33-16-8-2-1-3-9-16/h1-13,20H,14-15H2,(H,27,29)(H3,26,28,31)/t20-/m0/s1/f/h27-28H,26H2 c1ccc(cc1)Sc2ccccc2NC(=O)COC(=O)C[C@@H](c3ccccc3Cl)NC(=O)N C01[X(C24H22Cl1N3O4S1)] 159 C01 547 O=C(Nc1ccccc1Sc1ccccc1)COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)N O=C(N[C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][CH][CH][CH]1)COC(=O)C[C@@H]([C]1[CH][CH][CH][CH][C]1Cl)NC(=O)N NC(=O)N[C@@H](CC(=O)OCC(=O)N[C]1[CH][CH][CH][CH][C]1S[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][C]3Cl InChIKey=LDHKKNQNPWPKOC-FQEVSTJZSA-N InChI=1S/C24H22ClN3O4S/c25-18-11-5-4-10-17(18)20(28-24(26)31)14-23(30)32-15-22(29)27-19-12-6-7-13-21(19)33-16-8-2-1-3-9-16/h1-13,20H,14-15H2,(H,27,29)(H3,26,28,31)/t20-/m0/s1 InChI=1/C24H22ClN3O4S/c25-18-11-5-4-10-17(18)20(28-24(26)31)14-23(30)32-15-22(29)27-19-12-6-7-13-21(19)33-16-8-2-1-3-9-16/h1-13,20H,14-15H2,(H,27,29)(H3,26,28,31)/t20-/m0/s1/f/h27-28H,26H2 3452.6296572982 -2241.5098133 1-A 26092.2651 126 421 547 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 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0.00439 0.00250 -0.00436 0.99993 -0.01083 -0.00255 0.01081 0.99994 1 0.01010 0.00202 0.00189 0.21040 0.04199 0.03931 7.38 11.30 22.39 33.88 41.52 45.54 59.40 77.19 84.74 91.61 96.32 109.91 128.18 144.24 169.40 213.11 236.89 245.02 269.08 294.92 309.03 340.73 355.68 369.76 416.76 422.56 461.18 493.13 505.61 569.13 603.49 606.30 621.81 647.99 654.21 661.63 691.52 711.46 734.93 735.88 778.96 800.24 849.28 853.30 859.78 887.95 893.34 931.99 938.12 948.32 973.40 985.76 1049.83 1076.82 1094.56 1108.42 1110.88 1131.10 1180.77 1195.83 1209.14 1213.96 1237.72 1241.75 1260.12 1301.76 1317.24 1376.28 1415.79 1435.30 1468.88 1495.44 1503.62 1510.79 1556.56 1558.15 1565.20 1567.19 1589.23 1612.18 1617.95 1621.24 1621.54 1624.04 1630.70 1639.96 1654.49 1676.11 1687.96 1701.77 1724.73 1732.13 1739.95 1741.59 1751.64 1757.91 1790.06 1794.13 1831.15 1876.53 1882.79 1888.94 1899.18 1909.35 1914.24 1967.16 1976.94 1994.43 2027.84 2052.01 2066.33 2113.43 2114.56 2131.99 2207.28 2253.63 2279.56 2309.96 2315.48 2316.02 2328.43 2343.68 2370.40 2380.44 2383.19 2464.81 2477.31 2549.92 2556.53 2567.84 2579.43 2585.79 2594.57 2599.62 2814.17 2866.30 2884.33 4665.13 4675.96 4746.05 4764.44 4783.97 4834.33 4845.50 4845.63 4846.30 4860.82 4867.30 4871.45 4877.68 4887.17 4890.87 4895.71 4929.14 4974.95 5486.10 5549.41 5575.05 5649.31 0.459006 0.488022 0.488966 0.390478 -2241.050807 -2241.021791 -2241.020847 -2241.119335 3.303304D-04 MUNgauss RevisionA2.0 retrievium 15-Dec-2020 DUDE c1ccc(cc1)Sc2ccccc2NC(=O)COC(=O)C[C@@H](c3ccccc3Cl)NC(=O)N C21139108 RHF 6-31G(d) (6D,10F) C1 483.101956 |X|Y|Z| 56.860308 41.200710 145.470628 69.849463 26 6 7 8 16 23 1 1 1 |36.858105| |13.737049|36.858105| |7.920326|13.764834|36.858105| |6.853528|7.936501|13.712905|36.858105| |7.932834|6.886161|7.932100|13.720064|36.858105| |13.765497|7.953738|6.869740|7.919655|13.736004|36.858105| |4.167609|4.676201|6.817369|10.625810|6.967822|4.718688|388.023441| 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|1.865938|1.767060|1.793551|1.934783|2.068097|2.023582|13.510726|1.880764|1.666748|1.610953|1.735293|1.981634|2.089124|3.329739|2.785184|4.752245|3.378745|7.296951|5.146372|8.743867|6.173824|7.681893|0.160648|6.072627|5.268717|4.010437|3.538280|3.749682|4.722880|33.635550|19.039720|36.858105| |1.776698|1.706282|1.741180|1.862934|1.956803|1.903938|13.136642|1.865550|1.663647|1.626793|1.770372|2.021437|2.094072|3.306991|2.793917|4.885623|3.275984|7.236063|4.794156|7.585473|6.181582|6.706862|0.137369|6.035214|6.066262|4.523150|3.745709|3.735554|4.485155|29.623602|11.445491|15.832568|73.516695| |1.782028|1.681744|1.714581|1.867487|2.008989|1.952938|13.186896|1.806339|1.606261|1.542188|1.641997|1.857965|1.974177|3.120055|2.528580|4.245928|3.032910|6.149451|4.139411|7.496630|4.428227|5.185364|0.123232|4.344328|3.864403|3.189398|2.933317|3.124470|3.753150|28.949772|11.305181|13.863492|15.005028|53.358707| |17.721679|8.904872|5.638725|4.942227|5.642013|8.913838|23.994202|2.995624|2.652083|2.357218|2.315145|2.525621|2.898187|4.199623|3.007915|4.900320|3.122682|4.837775|2.650847|5.070621|2.268031|2.124065|0.064223|1.881844|1.737485|1.576573|1.531470|1.624106|1.801552|15.346132|2.720971|1.806886|3.052640|2.344196|0.500000| |8.908828|17.717491|8.944640|5.649759|4.958850|5.651621|27.513022|3.735073|3.429160|3.046922|2.927243|3.099716|3.500920|4.662504|3.213010|5.391376|3.022014|4.638394|2.413577|4.393326|2.099676|1.909219|0.056081|1.717689|1.630875|1.489845|1.428294|1.482435|1.621511|13.343742|2.433124|1.654760|2.858539|2.136013|0.214652|0.500000| |5.641920|8.927275|17.743364|8.902131|5.642464|4.952357|45.982112|6.730846|6.084926|4.788884|4.263453|4.446112|5.409054|6.361120|3.885355|6.323223|3.367200|4.935139|2.461409|4.403473|2.114199|1.880924|0.053964|1.678436|1.615302|1.466446|1.385446|1.421640|1.556665|12.592002|2.436588|1.694180|2.952701|2.201967|0.124133|0.216008|0.500000| |5.645418|4.958561|5.641361|8.906206|17.713753|8.914236|47.673001|4.433486|3.487780|2.854096|2.757052|3.147984|4.071426|6.448397|4.037032|5.816461|4.408240|6.023014|3.194727|6.322974|2.550459|2.333976|0.068107|1.977623|1.830095|1.621358|1.540191|1.621300|1.830343|15.373930|3.176518|2.175433|3.627018|2.916819|0.124126|0.107619|0.124032|0.500000| |8.911052|5.648737|4.950401|5.642047|8.928632|17.718271|27.834900|3.149846|2.668299|2.311145|2.271469|2.539451|3.039046|4.679053|3.282699|5.047553|3.686140|5.478140|3.076019|6.255432|2.514330|2.379229|0.072208|2.035847|1.847129|1.648645|1.595581|1.708639|1.932391|16.753920|3.157047|2.086907|3.445817|2.760184|0.214566|0.124116|0.107515|0.215640|0.500000| |3.016639|3.606570|4.815977|4.869729|3.648801|3.030862|48.059366|8.964800|17.736547|8.917699|5.666662|4.958608|5.636553|5.715018|3.292571|5.424015|2.787505|4.192038|2.079710|3.663323|1.829486|1.632099|0.045632|1.471585|1.442379|1.318311|1.236280|1.252082|1.357650|10.825249|2.168898|1.558714|2.751765|2.060701|0.072333|0.093211|0.162836|0.094780|0.072787|0.500000| |2.407428|2.835737|3.441709|3.290352|2.668023|2.353871|27.839531|5.628892|8.917865|17.728858|8.892908|5.628848|4.923257|4.918043|3.057189|5.426071|2.505254|3.940680|1.936664|3.319422|1.755075|1.552656|0.042917|1.425096|1.423289|1.312584|1.222642|1.221549|1.310187|10.258622|2.039870|1.479509|2.659256|1.934803|0.059922|0.077260|0.114646|0.069839|0.058043|0.214671|0.500000| |2.316120|2.667375|3.115552|3.004128|2.527313|2.268165|24.063029|4.955654|5.666902|8.921414|17.718170|8.972249|5.651843|5.680444|3.765610|7.257307|2.898706|4.680197|2.228219|3.694750|2.045912|1.762383|0.048082|1.623308|1.648000|1.512949|1.387672|1.370253|1.469537|11.270984|2.279783|1.662080|3.039520|2.134440|0.058309|0.072825|0.098708|0.066564|0.056570|0.124304|0.214074|0.500000| |2.676806|3.004092|3.502009|3.528057|3.029650|2.685591|27.481957|5.639382|4.965186|5.642254|8.926298|17.822057|8.939601|9.689898|6.897519|14.789432|4.462825|7.036584|3.106002|4.971734|2.768664|2.274242|0.061506|2.041533|2.068881|1.849206|1.667674|1.649661|1.801993|13.679231|2.902235|2.106115|3.868897|2.652295|0.066638|0.079288|0.104248|0.080346|0.066957|0.107758|0.124033|0.216542|0.500000| |3.851927|4.034282|5.028286|6.585398|5.885727|4.423819|53.761321|7.542120|4.884376|4.070929|4.308132|5.800457|9.385720|26.045167|9.432856|10.858129|7.827143|8.978413|4.037452|7.108368|3.143717|2.639192|0.073559|2.221446|2.125543|1.852224|1.702499|1.746277|1.971073|15.682326|3.508173|2.478802|4.300470|3.213175|0.089690|0.095055|0.128661|0.167381|0.107427|0.115575|0.092276|0.098700|0.145645|0.500000| |3.280366|3.169231|3.476578|4.133595|4.397745|3.805347|29.214276|3.996562|3.112949|2.828876|3.080833|3.925964|4.816832|10.117419|8.807376|10.650483|17.594712|16.574528|7.106047|12.413731|4.706775|3.746291|0.102718|2.933186|2.736285|2.288084|2.072907|2.148780|2.509157|19.839379|5.046255|3.507584|5.942484|4.429659|0.081003|0.077197|0.088011|0.131869|0.101407|0.077321|0.067795|0.076157|0.112034|0.233167|0.500000| |4.235480|3.985824|4.158877|4.719665|5.162838|4.816862|28.781807|3.949051|3.095865|2.813785|3.053043|3.854287|4.694643|9.347943|8.924418|11.410491|17.596468|16.509538|7.400321|13.431386|4.784095|3.818868|0.111138|3.009639|2.755731|2.318106|2.128608|2.232856|2.617559|21.046080|4.780122|3.132533|5.288626|3.863229|0.104032|0.095744|0.101402|0.140848|0.125816|0.077130|0.067591|0.075572|0.109465|0.198734|0.302230|0.500000| |2.371234|2.282268|2.269478|2.349138|2.448267|2.458204|15.607731|2.280494|1.997029|1.961122|2.184234|2.573492|2.656064|4.311715|4.050198|7.531358|4.877196|13.100671|9.063805|11.090053|17.549544|8.786261|0.210457|6.968889|6.497563|4.603681|3.830975|3.910066|4.898014|32.336944|7.575478|4.683316|8.627463|4.857608|0.064095|0.060175|0.059646|0.067735|0.068229|0.050680|0.049337|0.058286|0.078931|0.083881|0.116548|0.127675|0.500000| |2.161570|2.091598|2.133964|2.265066|2.356386|2.294270|15.648364|2.278833|1.990998|1.952936|2.175977|2.571528|2.660545|4.359832|4.016871|7.225642|4.900212|13.330489|9.026118|10.907163|17.631742|8.731567|0.175036|6.481032|6.498963|4.466536|3.595366|3.583406|4.422458|29.223466|9.410473|6.708801|13.678462|6.380202|0.057584|0.054610|0.056379|0.066906|0.063759|0.050511|0.049092|0.058016|0.079011|0.085847|0.127187|0.118448|0.303667|0.500000| |1.791010|1.740596|1.748795|1.812940|1.871063|1.857542|12.493812|1.825926|1.645401|1.638702|1.812094|2.064409|2.077919|3.223220|2.816855|5.246475|3.151868|7.285654|4.619934|6.784463|7.208059|6.929576|0.143882|8.941603|17.780801|8.982612|5.670185|4.974933|5.690616|31.389946|7.355845|5.459335|12.275306|5.370867|0.048659|0.046384|0.046746|0.052550|0.051874|0.042234|0.041971|0.049338|0.063064|0.063345|0.082510|0.081137|0.200096|0.233528|0.500000| |1.504696|1.469071|1.462508|1.493176|1.531208|1.536428|10.283503|1.502950|1.384373|1.390882|1.522760|1.686677|1.675108|2.511237|2.115624|3.964429|2.273300|4.853007|2.957438|4.678052|3.860485|4.067715|0.097693|5.620134|8.941840|17.725300|8.911442|5.656797|4.982147|27.428297|4.769007|3.537424|7.287239|3.931507|0.041399|0.039724|0.039430|0.042702|0.042966|0.035897|0.036158|0.042004|0.050958|0.049451|0.059993|0.060228|0.112951|0.112698|0.217396|0.500000| |1.418341|1.367850|1.342130|1.364627|1.415232|1.443493|9.276253|1.332284|1.232688|1.228223|1.323234|1.449533|1.456974|2.171151|1.792975|3.296263|1.944949|4.009684|2.496937|4.156480|3.075326|3.522505|0.091195|4.906367|5.645839|8.897813|17.722229|8.939478|5.662098|31.801101|4.245400|2.993080|5.632137|3.491365|0.039568|0.037136|0.035980|0.039421|0.040859|0.032300|0.032114|0.036333|0.043016|0.043325|0.051683|0.053025|0.088796|0.083972|0.124486|0.213917|0.500000| |1.544379|1.460594|1.416442|1.447333|1.529309|1.582980|9.688279|1.364329|1.252385|1.230938|1.312736|1.443565|1.478701|2.227186|1.830456|3.291566|2.042236|4.165410|2.700516|4.688723|3.242305|4.079341|0.113342|5.615346|4.972171|5.653384|8.897747|17.750173|8.948180|55.097999|4.945412|3.231122|5.619088|3.817219|0.043486|0.039434|0.037504|0.042734|0.045544|0.032980|0.032087|0.035641|0.042340|0.045064|0.054523|0.056932|0.091212|0.083730|0.107943|0.124074|0.214580|0.500000| |2.163934|1.992142|1.987875|2.158312|2.383761|2.385322|14.584396|1.975114|1.730352|1.645264|1.751505|2.006172|2.167518|3.507492|2.921730|4.844492|3.743493|7.814856|6.155206|12.632306|6.326542|9.153706|0.243391|5.841527|4.394898|3.444475|3.246491|3.708932|4.987719|42.715533|26.057165|9.441714|10.938633|10.669889|0.058629|0.051325|0.051174|0.069976|0.070087|0.045188|0.041825|0.046056|0.058316|0.074067|0.107554|0.102135|0.133961|0.154524|0.118319|0.082806|0.076609|0.091746|0.500000| |1.769190|1.654777|1.674554|1.822583|1.980150|1.944001|12.751766|1.726634|1.539355|1.471448|1.554586|1.748152|1.866284|2.933445|2.352316|3.935004|2.821410|5.595437|3.792300|7.163166|3.967206|4.841539|0.121600|4.115107|3.543830|2.994942|2.848408|3.118634|3.754005|30.734060|10.441181|9.340564|10.976960|26.028483|0.047781|0.042893|0.043704|0.058779|0.056683|0.040543|0.037784|0.041184|0.050538|0.062087|0.083824|0.075077|0.090937|0.111334|0.097200|0.074714|0.069584|0.079305|0.226650|0.500000| |1.650857|1.571287|1.609820|1.748331|1.860988|1.798988|12.497498|1.723680|1.545055|1.491585|1.588409|1.785168|1.879846|2.933366|2.355372|3.990286|2.747452|5.509989|3.551433|6.282466|3.825773|4.278905|0.102261|3.819632|3.583457|3.048191|2.788899|2.894314|3.343250|25.234067|8.200934|9.575051|14.006030|26.025663|0.044274|0.040887|0.042488|0.055046|0.051551|0.040501|0.038340|0.042347|0.052061|0.061343|0.081863|0.070903|0.088361|0.116021|0.103082|0.078394|0.068775|0.072579|0.155016|0.315962|0.500000| 2239.213495 -12184.670152 4489.573222 -238.256330 -5694.139764 3452.629906 -2241.509858 2.001026 3D3B00000000002A 45208A02D08904AF 44A0CD37AF461D24 4223800BE7FFFFFE 37C16C2614EA0800 443204210425AB91