Version2.1 2020-12-27T16:55:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-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 C21139111 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-HXUWFJFHSA-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-/m1/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-/m1/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-HXUWFJFHSA-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-/m1/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-/m1/s1/f/h27-28H,26H2 3454.3566646398 -2241.5095955 1-A 25922.8105 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| -104.82408 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2315.49 2316.03 2328.14 2342.58 2373.03 2380.48 2383.43 2464.99 2480.83 2549.94 2556.83 2569.34 2580.00 2585.76 2594.57 2599.80 2814.67 2866.48 2885.92 4666.53 4673.97 4743.00 4762.77 4782.16 4833.29 4845.08 4845.43 4846.29 4860.11 4867.31 4871.43 4877.54 4887.61 4891.94 4895.75 4928.89 4982.01 5485.01 5548.05 5574.73 5647.94 0.458950 0.488013 0.488957 0.389673 -2241.050645 -2241.021582 -2241.020638 -2241.119922 3.330002D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE c1ccc(cc1)Sc2ccccc2NC(=O)COC(=O)C[C@H](c3ccccc3Cl)NC(=O)N C21139111 RHF 6-31G(d) (6D,10F) C1 483.101956 |X|Y|Z| 58.535396 37.028005 145.345704 68.043037 26 6 7 8 16 23 1 1 1 |36.858105| |13.740186|36.858105| |7.919196|13.762423|36.858105| |6.853357|7.937838|13.716255|36.858105| |7.932648|6.887080|7.931670|13.716858|36.858105| |13.764548|7.955666|6.870006|7.920473|13.740043|36.858105| |4.167611|4.673684|6.809191|10.624706|6.976686|4.722050|388.023441| |3.567627|4.234012|6.018294|6.763163|4.738317|3.704882|75.817272|36.858105| |3.083565|3.704335|4.997072|5.048076|3.740873|3.095913|49.645904|13.719198|36.858105| |2.665562|3.168878|3.979620|3.848019|3.034278|2.624887|33.583748|7.894553|13.776303|36.858105| |2.588848|3.032083|3.690368|3.579298|2.906384|2.548743|29.754992|6.882320|7.998284|13.774650|36.858105| |2.846571|3.290518|4.030460|4.040160|3.293622|2.847999|33.208744|7.906367|6.883351|7.903735|13.764441|36.858105| |3.371601|3.897104|5.086759|5.498649|4.261580|3.480873|48.366038|13.569939|7.890730|6.809562|7.922136|13.692309|36.858105| |3.590281|3.918320|4.856008|5.630902|4.777112|3.865876|44.549035|7.899309|5.172134|4.536580|5.143234|7.780832|13.583805|53.358707| |3.298865|3.487375|3.977970|4.338500|3.996770|3.489629|31.152414|5.138985|3.893516|3.674397|4.332611|6.308548|7.639225|19.013937|36.858105| 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|2.377294|2.279727|2.284087|2.394229|2.510326|2.497818|16.031013|2.299313|1.997515|1.939035|2.139275|2.524454|2.657773|4.386724|4.068336|7.214209|5.217495|14.489816|12.627528|14.059079|36.858105| |2.140749|2.022069|2.008350|2.113870|2.252448|2.266274|14.197063|1.992297|1.754192|1.696411|1.839575|2.120418|2.237079|3.602021|3.148322|5.485238|3.935079|9.194961|7.576834|12.059478|12.433136|36.858105| |2.054590|1.943568|1.954131|2.085223|2.226008|2.205132|14.259504|1.987577|1.747738|1.684989|1.821612|2.098642|2.224499|3.592091|3.103011|5.324603|3.928345|8.758799|7.286372|13.197117|9.039039|17.672902|0.500000| |1.868520|1.783845|1.765389|1.830687|1.923818|1.943764|12.377529|1.757336|1.575092|1.542004|1.673313|1.897755|1.960732|3.066231|2.637032|4.733569|3.093133|6.927900|4.914017|7.874114|7.432767|12.487153|0.250942|36.858105| |1.830887|1.766599|1.738910|1.774254|1.840493|1.869830|11.938025|1.720542|1.554449|1.536963|1.678182|1.894215|1.927198|2.971778|2.566095|4.733974|2.896797|6.509517|4.266997|6.560990|6.417163|7.460639|0.158539|13.692190|36.858105| |1.628133|1.579887|1.554689|1.577034|1.625813|1.651948|10.681356|1.543909|1.412523|1.405725|1.529588|1.701842|1.713891|2.593109|2.196207|4.076181|2.411498|5.197199|3.273925|5.207819|4.407131|4.972121|0.117932|7.859208|13.772472|36.858105| |1.496331|1.447633|1.429310|1.459018|1.509613|1.528858|9.962039|1.428816|1.312363|1.303169|1.408133|1.555989|1.571801|2.367457|1.974824|3.621314|2.173992|4.561968|2.897620|4.782246|3.698012|4.396295|0.111389|6.784794|7.950793|13.772712|36.858105| |1.513764|1.454286|1.440997|1.486752|1.551252|1.565307|10.191241|1.446563|1.322070|1.303714|1.402453|1.554572|1.586223|2.408422|2.001346|3.611975|2.246966|4.685102|3.067741|5.209329|3.853803|4.977986|0.132496|7.839171|6.906577|7.969746|13.781181|36.858105| |1.673847|1.597288|1.585236|1.649611|1.735365|1.747973|11.271524|1.589906|1.437238|1.407401|1.515621|1.698650|1.752247|2.704955|2.271733|4.051365|2.626369|5.586738|3.843411|6.567928|5.004798|7.496625|0.200563|13.680609|8.032768|6.929568|7.968871|13.766656|36.858105| |1.641839|1.554573|1.551566|1.637949|1.742047|1.743085|11.290036|1.565905|1.412434|1.370848|1.462008|1.634549|1.707026|2.642642|2.177873|3.793657|2.556661|5.222827|3.639114|6.727536|4.221785|6.164252|0.201705|6.940873|4.750228|4.232481|4.790471|7.112913|10.866089|448.794386| |2.278747|2.100383|2.050000|2.160980|2.358794|2.430115|14.193849|1.945886|1.712231|1.637117|1.749548|2.000519|2.143016|3.438546|2.916650|4.960265|3.657933|8.003514|6.273491|11.285027|7.644629|13.071059|0.262758|7.715137|5.587776|4.125928|3.761980|4.240573|5.887996|44.293029|53.358707| |2.404161|2.195296|2.095376|2.168433|2.370993|2.512240|13.909009|1.908523|1.688294|1.615336|1.720248|1.954105|2.087798|3.307690|2.780796|4.773803|3.371035|7.265782|5.139629|8.762123|6.170000|7.682240|0.160654|6.075225|5.269553|4.011366|3.539592|3.751578|4.725738|33.656735|19.041475|36.858105| |2.376991|2.204081|2.091638|2.124284|2.279498|2.421456|13.581752|1.898272|1.689489|1.632123|1.750947|1.986143|2.092201|3.280456|2.788835|4.914877|3.267919|7.202377|4.787295|7.596902|6.175467|6.705691|0.137351|6.037674|6.067578|4.524860|3.747657|3.737798|4.487870|29.639338|11.444512|15.833427|73.516695| |2.483085|2.213868|2.083530|2.161249|2.411539|2.613732|13.682773|1.839268|1.632220|1.547851|1.625899|1.828784|1.973059|3.096536|2.523975|4.265168|3.024453|6.122035|4.133856|7.512391|4.425642|5.185197|0.123233|4.345556|3.864630|3.189943|2.934367|3.126095|3.755283|28.970796|11.305369|13.859138|15.003648|53.358707| |17.722269|8.905675|5.638200|4.942186|5.641974|8.912713|23.994452|2.989805|2.653342|2.354451|2.306153|2.509814|2.880316|4.166426|2.908758|4.705373|2.954444|4.863521|2.556558|4.515960|2.299181|2.097420|0.055462|1.847338|1.819585|1.624779|1.492632|1.505157|1.657348|12.996259|3.078068|2.432746|4.299072|3.474710|0.500000| |8.910248|17.717574|8.945032|5.650696|4.959336|5.652410|27.495280|3.742375|3.437006|3.053384|2.933518|3.106624|3.507906|4.677645|3.145023|5.226911|2.914469|4.725087|2.372885|4.074554|2.147597|1.909197|0.050673|1.708230|1.711172|1.541951|1.409453|1.405273|1.531153|11.863775|2.688597|2.083314|3.769439|2.850907|0.214672|0.500000| |5.642035|8.927730|17.744940|8.901541|5.641821|4.952623|45.878674|6.806430|6.127690|4.828649|4.311792|4.507879|5.489153|6.454335|3.850552|6.220830|3.301857|5.031359|2.449390|4.225064|2.154242|1.889151|0.051113|1.679982|1.667370|1.501178|1.379961|1.384359|1.512669|11.829137|2.590163|1.938312|3.469212|2.598371|0.124139|0.216067|0.500000| |5.645065|4.958923|5.641202|8.904847|17.712273|8.914645|47.775952|4.403534|3.484868|2.844993|2.736948|3.109030|4.008891|6.288313|3.885434|5.624410|4.165658|5.914760|3.092707|5.894430|2.526259|2.295786|0.063989|1.945915|1.836733|1.620920|1.516524|1.572813|1.768392|14.470411|3.276441|2.373761|3.991949|3.295381|0.124120|0.107625|0.124019|0.500000| |8.911362|5.649704|4.950466|5.642272|8.930299|17.717341|27.857792|3.135801|2.667304|2.304882|2.256064|2.511503|3.003458|4.595629|3.150008|4.839544|3.438640|5.404861|2.927241|5.474889|2.504123|2.322260|0.062877|1.983136|1.889430|1.667704|1.551687|1.599181|1.792435|14.489058|3.467167|2.644366|4.451096|3.845692|0.214556|0.124129|0.107518|0.215654|0.500000| |3.028007|3.617775|4.831347|4.892592|3.666678|3.044476|48.133373|8.967821|17.736831|8.918820|5.668865|4.958993|5.635240|5.719074|3.279957|5.390482|2.775764|4.196486|2.076260|3.640927|1.832260|1.631827|0.045237|1.470426|1.447714|1.321607|1.234290|1.245879|1.350661|10.716868|2.187458|1.589033|2.815609|2.111372|0.072576|0.093410|0.162829|0.095240|0.073099|0.500000| |2.407688|2.839345|3.449691|3.292780|2.666531|2.352745|27.851290|5.627637|8.916618|17.729720|8.891218|5.627008|4.919937|4.916828|3.051254|5.405912|2.501156|3.937415|1.934045|3.313010|1.753449|1.550997|0.042793|1.423213|1.422724|1.311690|1.220711|1.218796|1.307255|10.226803|2.042037|1.484392|2.669884|1.943350|0.059923|0.077412|0.115242|0.069763|0.057993|0.214628|0.500000| |2.307149|2.666573|3.122605|2.998698|2.513118|2.255033|24.070664|4.956917|5.669146|8.922534|17.717364|8.976256|5.651552|5.677753|3.769837|7.268514|2.903507|4.666827|2.226965|3.705859|2.038399|1.759268|0.048298|1.620805|1.638845|1.505966|1.386307|1.372728|1.472414|11.334068|2.263229|1.636926|2.980724|2.097597|0.058073|0.072975|0.099669|0.066104|0.056182|0.124328|0.214032|0.500000| |2.655717|2.999174|3.509960|3.510953|2.993655|2.653809|27.469987|5.638583|4.966078|5.642262|8.930296|17.828807|8.935808|9.665241|6.945258|15.059045|4.487368|6.990732|3.105509|5.008270|2.750532|2.268600|0.062138|2.038141|2.049965|1.836465|1.667099|1.657060|1.810710|13.831564|2.862155|2.045488|3.726932|2.567637|0.066114|0.079466|0.105594|0.079189|0.066045|0.107773|0.124041|0.216774|0.500000| |3.879022|4.096131|5.138068|6.672741|5.856762|4.418898|54.265038|7.583228|4.896231|4.071834|4.304009|5.786329|9.395949|26.045114|9.439712|10.859180|7.850044|8.960572|4.041805|7.141740|3.141206|2.639538|0.073802|2.221841|2.122786|1.850572|1.702966|1.748508|1.974032|15.730945|3.498184|2.461769|4.265115|3.186547|0.090198|0.096585|0.132037|0.164118|0.106779|0.115933|0.092295|0.098570|0.145017|0.500000| |2.939691|2.898382|3.191332|3.697179|3.790351|3.314000|27.104003|3.824059|3.026663|2.794480|3.082069|3.936572|4.682063|9.516928|8.895973|11.224974|17.594535|16.527094|7.386181|13.383363|4.779231|3.816732|0.111145|3.009122|2.755031|2.317951|2.128844|2.233293|2.617879|21.051889|4.773639|3.125705|5.276304|3.853700|0.073326|0.071836|0.082789|0.111888|0.088035|0.074918|0.067140|0.076851|0.114599|0.203753|0.500000| |3.930064|3.756264|4.038647|4.716072|5.088171|4.532655|30.256342|4.070302|3.151941|2.837957|3.064018|3.879278|4.824540|10.007308|8.829730|10.756514|17.592441|16.565384|7.129595|12.479421|4.716061|3.750545|0.102869|2.936182|2.738947|2.290082|2.074635|2.150600|2.511472|19.855920|5.045592|3.502727|5.934161|4.419407|0.095990|0.090254|0.099617|0.143729|0.118331|0.078600|0.068011|0.075463|0.109233|0.229480|0.302151|0.500000| |2.510663|2.408694|2.372716|2.437926|2.546115|2.583717|15.955003|2.303125|2.008684|1.955625|2.159347|2.539522|2.658632|4.334917|4.013490|7.272684|4.897379|13.287096|9.029048|10.929718|17.628900|8.731363|0.175029|6.478592|6.495232|4.464671|3.594271|3.582538|4.421431|29.221495|9.412302|6.706672|13.661381|6.378315|0.068140|0.063609|0.062112|0.069808|0.071621|0.051164|0.049175|0.057265|0.076851|0.085417|0.118279|0.127390|0.500000| |2.185949|2.135925|2.166762|2.260131|2.321534|2.278278|15.466274|2.266908|1.986116|1.954959|2.184651|2.579230|2.651890|4.314457|4.048194|7.512058|4.882669|13.148767|9.061185|11.062847|17.551594|8.785911|0.210322|6.972965|6.505398|4.607702|3.833108|3.911368|4.899060|32.331900|7.574856|4.682857|8.625957|4.856364|0.058465|0.056288|0.057602|0.064834|0.062724|0.050339|0.049179|0.058421|0.079555|0.084029|0.127593|0.116807|0.303702|0.500000| |1.975199|1.913906|1.875990|1.898297|1.959262|1.998560|12.649038|1.838079|1.654976|1.639531|1.801202|2.046307|2.076285|3.211898|2.815807|5.266903|3.151972|7.282967|4.620449|6.786840|7.209819|6.929548|0.143889|8.941444|17.780605|8.982665|5.670198|4.974928|5.690490|31.390107|7.354525|5.458293|12.270259|5.369546|0.054547|0.051658|0.049981|0.053790|0.055700|0.042609|0.042003|0.048832|0.061888|0.063157|0.081093|0.082588|0.233340|0.200428|0.500000| |1.589991|1.553432|1.524425|1.531976|1.567714|1.596833|10.356900|1.508450|1.388851|1.390596|1.516149|1.677127|1.673874|2.506005|2.115369|3.973248|2.273965|4.854404|2.957804|4.677858|3.860983|4.067719|0.097698|5.620144|8.941856|17.725286|8.911365|5.656772|4.982039|27.428405|4.768655|3.537820|7.288874|3.931735|0.044203|0.042430|0.041100|0.043124|0.044545|0.036087|0.036157|0.041700|0.050378|0.049370|0.060221|0.060041|0.112652|0.113052|0.217397|0.500000| |1.387244|1.346878|1.329541|1.352108|1.393538|1.411524|9.259268|1.330394|1.230721|1.226371|1.321866|1.448718|1.455964|2.170604|1.792896|3.296411|1.945841|4.012156|2.497179|4.154924|3.075561|3.522519|0.091200|4.906434|5.645872|8.897801|17.722223|8.939531|5.662045|31.801346|4.245437|2.994042|5.634757|3.492534|0.038514|0.036581|0.035795|0.038831|0.039740|0.032242|0.032061|0.036304|0.043016|0.043338|0.053033|0.051723|0.083950|0.088839|0.124486|0.213915|0.500000| |1.413305|1.357457|1.347418|1.393139|1.454385|1.464792|9.600824|1.357197|1.245926|1.227978|1.314399|1.447748|1.477703|2.229557|1.830327|3.286844|2.043351|4.168642|2.700663|4.685442|3.242414|4.079348|0.113348|5.615433|4.972185|5.653366|8.897779|17.750196|8.948231|55.098182|4.945901|3.232708|5.622275|3.819364|0.039043|0.036437|0.035999|0.041113|0.041661|0.032745|0.032001|0.035768|0.042651|0.045147|0.056949|0.054566|0.083714|0.091231|0.107943|0.124073|0.214582|0.500000| |2.337150|2.131576|2.090287|2.237981|2.481974|2.544939|14.738065|1.985449|1.738052|1.646742|1.746709|1.997304|2.167800|3.501205|2.920814|4.852364|3.742073|7.803156|6.157475|12.678730|6.330496|9.155535|0.243377|5.839667|4.394224|3.443693|3.245401|3.707217|4.984985|42.684751|26.056461|9.443702|10.940708|10.670086|0.064067|0.055125|0.053526|0.071484|0.075080|0.045491|0.041869|0.045837|0.057773|0.073970|0.102066|0.107612|0.154695|0.133992|0.118322|0.082792|0.076585|0.091702|0.500000| |2.313151|2.062499|1.957385|2.050055|2.297480|2.466982|13.138258|1.751453|1.559107|1.475575|1.542383|1.726457|1.865188|2.915773|2.348417|3.947452|2.814486|5.575072|3.787993|7.175275|3.966022|4.843118|0.121642|4.118028|3.545343|2.996485|2.850490|3.121632|3.757995|30.773446|10.445156|9.343338|10.980681|26.026650|0.065749|0.054035|0.049891|0.064965|0.074708|0.041346|0.037914|0.040620|0.049280|0.061677|0.074912|0.083639|0.111328|0.090931|0.097210|0.074741|0.069631|0.079385|0.226533|0.500000| |2.459093|2.190498|2.033624|2.078449|2.305339|2.536003|13.052778|1.761037|1.575236|1.498255|1.569424|1.751500|1.878353|2.907412|2.350413|4.011156|2.738978|5.484595|3.546635|6.293093|3.823739|4.279577|0.102277|3.821996|3.584883|3.049875|2.791086|2.897065|3.346415|25.259599|8.202802|9.577180|14.011022|26.024720|0.071455|0.058208|0.051877|0.063493|0.076021|0.041712|0.038549|0.041451|0.050077|0.060740|0.070715|0.081637|0.115975|0.088347|0.103080|0.078425|0.068826|0.072650|0.155026|0.316056|0.500000| 2239.213742 -12188.094920 4491.271220 -238.256602 -5695.866560 3454.356913 -2241.509647 2.001025 3D3B00000000002A 45208A02D08904AF 44A0CD37AF461D24 4223800BE7FFFFFE 37C16C2614EA0800 443204210425AB91