Version2.1 2020-12-27T17:36:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1c2c(c(=O)nc1SCc3cccc(c3)Cl)[C@@H](CC(=O)N2)c4ccc(cc4)OCC(=O)N C46017311 RHF 6-31G(d) (6D,7F) Cn1c2c(c(=O)nc1SCc3cccc(c3)Cl)[C@@H](CC(=O)N2)c4ccc(cc4)OCC(=O)N C01[X(C23H21Cl1N4O4S1)] 156 C1 545 O=C1C[C@@H](c2ccc(cc2)OCC(=O)N)c2c(N1)n(C)c(nc2=O)SCc1cccc(c1)Cl O=C1C[C@@H](c2ccc(cc2)OCC(=O)N)c2c(N1)n(C)c(nc2=O)SCc1cccc(c1)Cl CN1C2=C([C@@H](CC(=O)N2)c3ccc(OCC(N)=O)cc3)C(=O)N=C1SCc4cccc(Cl)c4 InChIKey=LEDAMNUPMLKEMT-KRWDZBQOSA-N InChI=1S/C23H21ClN4O4S/c1-28-21-20(22(31)27-23(28)33-12-13-3-2-4-15(24)9-13)17(10-19(30)26-21)14-5-7-16(8-6-14)32-11-18(25)29/h2-9,17H,10-12H2,1H3,(H2,25,29)(H,26,30)/t17-/m0/s1 InChI=1/C23H21ClN4O4S/c1-28-21-20(22(31)27-23(28)33-12-13-3-2-4-15(24)9-13)17(10-19(30)26-21)14-5-7-16(8-6-14)32-11-18(25)29/h2-9,17H,10-12H2,1H3,(H2,25,29)(H,26,30)/t17-/m0/s1/f/h26H,25H2 Cn1c2c(c(=O)nc1SCc3cccc(c3)Cl)[C@@H](CC(=O)N2)c4ccc(cc4)OCC(=O)N C01[X(C23H21Cl1N4O4S1)] 156 C01 545 O=C1C[C@@H](c2ccc(cc2)OCC(=O)N)c2c(N1)n(C)c(nc2=O)SCc1cccc(c1)Cl O=C1Nc2n(C)c(SC[C]3[CH][CH][CH][C]([CH]3)Cl)nc(=O)c2[C@@H](C1)[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N CN1C(=NC(=O)C2=C1NC(=O)C[C@H]2[C]3[CH][CH][C]([CH][CH]3)OCC(N)=O)SC[C]4[CH][CH][CH][C](Cl)[CH]4 InChIKey=LEDAMNUPMLKEMT-KRWDZBQOSA-N InChI=1S/C23H21ClN4O4S/c1-28-21-20(22(31)27-23(28)33-12-13-3-2-4-15(24)9-13)17(10-19(30)26-21)14-5-7-16(8-6-14)32-11-18(25)29/h2-9,17H,10-12H2,1H3,(H2,25,29)(H,26,30)/t17-/m0/s1 InChI=1/C23H21ClN4O4S/c1-28-21-20(22(31)27-23(28)33-12-13-3-2-4-15(24)9-13)17(10-19(30)26-21)14-5-7-16(8-6-14)32-11-18(25)29/h2-9,17H,10-12H2,1H3,(H2,25,29)(H,26,30)/t17-/m0/s1/f/h26H,25H2 3429.4175222870 -2257.4719549 1-A 27393.4120 126 419 545 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0.2493 0.2092 0.3160 0.2684 0.3330 0.8390 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 6 7 6 6 6 8 7 6 16 6 6 6 6 6 6 6 17 6 1 6 6 8 7 6 6 6 6 6 6 8 6 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 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 12531.6111 41045.0035 49201.7523 0.99994 0.01009 -0.00391 -0.01008 0.99994 0.00415 0.00395 -0.00411 0.99998 1 0.00691 0.00211 0.00176 0.14402 0.04397 0.03668 11.93 19.07 27.60 29.93 45.25 54.87 64.43 71.20 97.55 117.08 129.58 146.87 169.59 175.26 190.22 218.41 233.70 264.32 281.75 304.33 309.63 351.45 375.65 379.87 418.27 439.92 472.11 485.18 509.16 540.58 580.82 595.57 600.02 626.09 649.44 667.03 704.72 709.98 747.77 762.37 780.23 788.71 799.30 822.89 837.80 888.49 911.19 927.22 961.47 993.46 1002.06 1008.05 1041.52 1059.17 1072.56 1079.69 1098.68 1104.33 1161.94 1174.06 1187.51 1201.25 1281.83 1288.89 1302.47 1318.81 1336.92 1362.00 1381.92 1401.17 1433.45 1442.15 1474.23 1495.68 1540.08 1550.40 1568.12 1568.64 1604.70 1605.08 1622.56 1626.98 1655.76 1691.78 1711.62 1729.46 1730.90 1742.04 1747.60 1766.93 1783.46 1799.98 1827.56 1843.62 1857.89 1900.27 1906.41 1921.14 1939.11 1953.44 1990.29 2015.33 2017.06 2037.98 2048.49 2054.20 2070.59 2080.66 2094.42 2119.02 2138.18 2182.44 2248.39 2282.73 2289.46 2313.51 2329.10 2331.96 2334.14 2375.63 2378.12 2378.53 2399.88 2405.08 2440.01 2495.34 2558.14 2560.55 2594.82 2595.12 2625.89 2681.69 2795.40 2885.37 2902.96 4596.97 4628.89 4653.89 4657.71 4705.32 4748.65 4768.56 4782.92 4835.40 4844.45 4854.61 4866.17 4869.78 4876.17 4879.46 4893.80 4898.92 4899.70 5508.66 5575.15 5686.62 0.446960 0.475538 0.476482 0.380804 -2257.024995 -2256.996417 -2256.995473 -2257.091151 3.209056D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE Cn1c2c(c(=O)nc1SCc3cccc(c3)Cl)[C@@H](CC(=O)N2)c4ccc(cc4)OCC(=O)N C46017311 RHF 6-31G(d) (6D,10F) C1 484.097205 |X|Y|Z| 143.144398 74.520761 36.738488 73.179758 24 6 7 16 20 3 1 |36.858105| |13.022826|53.358707| |7.691683|18.716282|36.858105| |5.127084|10.867802|14.224430|36.858105| |4.502037|9.342862|7.923810|13.063541|36.858105| |3.513611|6.530304|5.429348|8.141767|15.881362|73.516695| |5.187830|11.078974|7.006262|7.865674|13.667966|15.014544|53.358707| |7.640039|18.880810|8.136450|7.032057|8.214587|9.965728|20.475912|36.858105| |6.361358|9.652095|4.808981|4.251969|4.818354|6.939543|9.861701|10.726539|388.023441| |4.028081|6.366382|3.738189|3.683221|4.581106|7.207415|9.244630|6.867509|74.074714|36.858105| |3.347244|4.876283|2.947450|2.864963|3.360599|5.481032|6.017283|4.614917|49.880188|12.612888|36.858105| |3.017778|4.271621|2.625704|2.548880|2.938329|4.871630|5.036145|3.854243|38.540355|7.560566|13.716055|36.858105| |2.567904|3.543686|2.228124|2.159391|2.427437|4.076346|3.988045|3.051881|28.867569|5.021473|7.915906|13.762847|36.858105| |2.400609|3.295594|2.091018|2.025188|2.252203|3.788874|3.654617|2.798961|26.144295|4.430081|6.828459|7.925354|13.758543|36.858105| |2.560300|3.555400|2.245278|2.175293|2.429032|4.059159|3.988368|3.058387|29.052725|5.036254|7.947345|6.918883|7.997386|13.778704|36.858105| |3.002593|4.287980|2.652038|2.573459|2.938658|4.838690|5.030490|3.862085|38.889935|7.579316|13.713054|7.949208|6.882141|7.905593|13.783840|36.858105| |2.230046|3.070588|1.986178|1.928013|2.109041|3.553600|3.347140|2.553094|22.740225|3.656101|4.765029|4.236623|4.776140|7.041433|10.928293|7.048630|448.794386| |3.845575|6.864383|7.673873|12.539792|7.346795|11.618471|6.772274|4.506835|22.595651|2.879008|2.348949|2.130178|1.849532|1.750744|1.867589|2.156897|13.569780|36.858105| |3.341795|5.836354|5.825532|9.070503|7.164453|13.276909|6.439264|4.082804|21.078340|2.795985|2.288907|2.097562|1.821514|1.714408|1.815516|2.087310|13.147164|17.605106|0.500000| |3.832861|6.267024|6.833117|7.696549|5.038225|7.975911|5.346170|3.847094|20.304475|2.515680|2.110834|1.952793|1.716027|1.621575|1.709874|1.942766|12.478883|12.405426|0.248798|36.858105| |4.649333|7.117919|7.823272|6.676924|4.430060|6.670716|5.142296|3.993872|21.424112|2.529822|2.143176|1.975865|1.743473|1.656438|1.752571|1.988226|12.840832|7.507172|0.154441|12.625427|36.858105| |4.008385|5.658394|5.434013|4.726537|3.474660|5.415616|4.195739|3.281201|18.674210|2.221653|1.927254|1.791469|1.602971|1.532939|1.616433|1.809645|11.979594|5.296168|0.118698|7.930465|15.969834|73.516695| |6.925855|11.017329|13.752967|8.016252|5.153986|7.199407|6.321874|5.304346|26.944910|2.996408|2.489288|2.263631|1.970704|1.866782|1.989109|2.290406|14.405214|6.720918|0.140194|7.823035|13.792626|15.170428|53.358707| |3.317439|5.643133|5.641438|7.511857|5.619023|9.492087|5.705675|3.827661|20.366869|2.650511|2.202503|1.975038|1.737627|1.673633|1.806415|2.077471|13.390691|12.445939|0.249494|7.387662|5.844752|8.327495|7.202013|36.858105| |2.920987|4.947817|4.501758|5.965812|5.479866|10.246317|5.648842|3.609762|19.793811|2.704999|2.247481|1.997488|1.759190|1.704591|1.853075|2.138105|13.805553|7.542329|0.197674|4.944823|4.131653|6.205123|5.447055|13.589113|36.858105| |2.542718|4.124160|3.561770|4.280917|4.053189|7.505978|4.576185|3.019770|17.497250|2.417443|2.062787|1.833529|1.638943|1.609715|1.758846|2.006601|13.365428|5.007461|0.132011|3.821019|3.406310|5.393281|4.496556|7.870088|13.871770|36.858105| |2.444976|3.834585|3.305917|3.735524|3.372255|5.988091|3.945386|2.716932|16.074860|2.167634|1.883171|1.684939|1.521662|1.503094|1.639222|1.849358|12.600114|4.392595|0.111254|3.665125|3.422088|5.635230|4.413113|6.786321|7.936982|13.660565|36.858105| |2.655739|4.119864|3.673938|4.027635|3.397011|5.818433|3.956544|2.799490|16.344077|2.136070|1.854002|1.669039|1.505733|1.480141|1.605111|1.807803|12.274046|4.944444|0.118253|4.376015|4.205814|7.056435|5.183967|7.852306|6.895192|7.956045|13.810982|36.858105| |3.105145|4.960723|4.762616|5.373519|4.138120|6.887479|4.610228|3.262646|18.218411|2.332925|1.988888|1.793543|1.600183|1.555285|1.678312|1.905577|12.627127|7.417379|0.160044|6.423464|5.910924|9.277737|6.860457|13.795014|8.010485|6.915572|7.938909|13.651536|36.858105| |2.131453|3.262446|2.710969|2.978645|2.781942|4.982159|3.372073|2.341396|14.351291|1.961418|1.737346|1.559995|1.424876|1.419944|1.550031|1.729376|12.092908|3.351514|0.087295|2.915831|2.781876|4.700478|3.634878|4.583642|5.299630|8.195280|14.088190|7.861241|5.187587|73.516695| |1.996194|2.977979|2.450090|2.605570|2.402092|4.236120|2.967399|2.105945|13.134727|1.773278|1.592301|1.440067|1.326346|1.326428|1.442696|1.593257|11.348127|2.904268|0.075083|2.654209|2.608182|4.547217|3.381289|3.776481|3.999492|5.278426|8.050805|6.730108|4.510080|24.460904|36.858105| 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|17.650483|12.424708|7.188101|4.850941|4.088534|5.826041|5.989339|5.820543|34.427871|3.388357|2.885883|2.682953|2.320521|2.160306|2.264810|2.595476|15.995029|3.836026|0.092786|4.088895|5.166489|8.043905|10.347299|3.229630|2.781493|2.416901|2.348001|2.591083|3.065666|3.636296|1.931634|1.698374|2.931393|2.139934|0.500000| |17.707421|12.418066|5.715115|4.289366|4.077205|5.818176|6.744580|7.307817|54.390112|4.456039|3.781149|3.458062|2.909706|2.678560|2.825362|3.314619|19.292508|3.290908|0.082262|3.240406|3.732565|5.863746|6.864275|2.870888|2.606797|2.296692|2.193077|2.337162|2.673408|3.451239|1.819894|1.627159|2.850835|2.040212|0.304566|0.500000| |17.576772|12.260314|6.474513|4.537031|3.965410|5.643158|6.089049|6.163767|39.729098|3.689601|3.159296|2.809773|2.442088|2.338900|2.532281|2.947938|18.135555|3.568508|0.085307|3.548550|4.412520|7.036576|8.687339|3.243789|2.867077|2.554793|2.504949|2.736926|3.139258|3.910010|2.081168|1.833685|3.183502|2.293278|0.298658|0.301491|0.500000| 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|2.144479|2.917217|1.876899|1.819141|1.998619|3.385228|3.174700|2.424366|21.833612|3.545291|4.931415|5.634539|8.882889|17.749982|8.925098|5.637952|53.827202|1.594232|0.043428|1.487839|1.520763|2.521304|2.311506|1.531465|1.558586|1.482244|1.392712|1.371885|1.433725|2.353941|1.243878|1.190007|2.173625|1.504058|0.054261|0.065909|0.058426|0.090264|0.090328|0.123997|0.214482|0.500000| |3.057527|4.428142|2.761247|2.688393|3.060032|5.018248|5.210767|3.978009|38.270938|7.007004|8.885274|5.643926|4.958345|5.641329|8.942753|17.736391|54.049613|2.252914|0.060080|2.007330|2.060113|3.329867|3.237859|2.207819|2.292750|2.170719|1.999049|1.940335|2.029476|3.330524|1.719584|1.621043|2.986259|1.996777|0.072716|0.091429|0.085131|0.143094|0.212061|0.124011|0.107625|0.124314|0.500000| |3.192803|5.002823|4.989826|5.538621|4.062235|6.778642|4.439467|3.175728|17.535847|2.216839|1.894120|1.762179|1.566585|1.489250|1.567269|1.762437|11.560386|8.678427|0.204877|17.632165|9.030522|13.303620|7.826405|6.863392|4.708274|3.794870|3.762689|4.612981|6.685271|5.339300|2.767947|2.273575|3.762815|2.845742|0.094321|0.076615|0.084178|0.063049|0.062932|0.050678|0.041315|0.038207|0.050629|0.500000| |3.795434|6.123378|6.269599|6.900573|4.916487|7.885070|5.303114|3.812244|20.279373|2.521423|2.119078|1.988497|1.742498|1.629298|1.700104|1.924928|12.296441|8.880778|0.225502|17.518305|9.088426|11.536388|9.199635|5.475703|4.127778|3.258660|3.077308|3.518302|4.726173|4.495619|2.315039|1.963115|3.320907|2.456847|0.115411|0.091031|0.094429|0.073180|0.070064|0.058157|0.046054|0.041524|0.054578|0.302417|0.500000| |7.705848|10.032549|9.156529|5.868322|4.261232|6.106515|5.569944|4.857613|26.580780|2.884256|2.446953|2.226678|1.957010|1.867587|1.993592|2.279952|14.545753|5.050128|0.111443|5.728444|9.477471|14.121601|26.043837|4.385347|3.474773|2.995051|3.010914|3.534014|4.424319|4.511236|2.407401|2.044315|3.461686|2.560337|0.241616|0.149679|0.218747|0.077830|0.079617|0.063101|0.050781|0.047346|0.065893|0.129400|0.142261|0.500000| |2.894026|4.992330|4.412651|6.129268|6.442960|13.638726|6.333374|3.817963|20.761459|2.933714|2.401083|2.131088|1.860223|1.789816|1.942104|2.256443|14.307603|7.064985|0.210124|4.559798|3.752163|5.593953|5.087315|8.890226|17.737042|8.997913|5.653978|4.965119|5.680471|7.625752|3.344088|2.808061|4.978208|3.245268|0.076055|0.072953|0.077406|0.083286|0.090638|0.060019|0.047904|0.045252|0.066891|0.117431|0.111783|0.089843|0.500000| |2.316737|3.721094|3.100233|3.676071|3.686505|7.041322|4.287160|2.799290|16.664567|2.369027|2.040596|1.812404|1.627688|1.606555|1.759602|2.000617|13.456794|4.085633|0.112102|3.205929|2.884880|4.618616|3.871475|5.604964|8.913748|17.737856|8.951236|5.672034|4.975803|13.506872|4.895838|4.104372|7.557606|4.378005|0.060873|0.059113|0.064567|0.065122|0.073684|0.049988|0.041958|0.041170|0.060296|0.088168|0.078546|0.072548|0.215542|0.500000| |2.485159|3.733839|3.254302|3.419588|2.906845|4.950287|3.482573|2.513925|15.037482|1.952385|1.719488|1.557783|1.417117|1.398402|1.512267|1.687204|11.655834|4.055679|0.098357|3.857962|3.884857|6.885067|4.751568|5.633945|4.966977|5.635706|8.877104|17.754086|8.944840|12.429283|7.408449|4.670322|6.909009|5.529954|0.067976|0.060970|0.072012|0.052994|0.057762|0.043174|0.036913|0.036189|0.050179|0.115060|0.087944|0.092811|0.107788|0.124201|0.500000| |3.218189|4.976614|4.827255|5.051806|3.779603|6.159648|4.315933|3.152248|17.751625|2.225229|1.912863|1.740674|1.558253|1.510700|1.619933|1.827729|12.177262|6.781934|0.144908|7.260039|7.428021|12.441441|7.712182|8.885864|5.654732|4.976654|5.683907|9.017721|17.735837|7.477362|3.931756|2.993017|4.808913|3.666033|0.090672|0.076015|0.090698|0.061226|0.064696|0.048970|0.040653|0.038785|0.053674|0.221096|0.142955|0.139485|0.124047|0.107960|0.220637|0.500000| |1.929997|2.864921|2.380134|2.531124|2.305091|4.076698|2.823469|2.007240|12.470603|1.676451|1.506733|1.373734|1.266192|1.260133|1.360611|1.497219|10.654209|2.889848|0.075123|2.708922|2.640371|4.671762|3.338480|3.717259|3.797193|4.770133|7.049653|6.713522|4.559869|16.569322|17.524262|8.829434|10.571190|10.137024|0.052504|0.048807|0.055550|0.045596|0.049836|0.037884|0.033105|0.032883|0.044524|0.080392|0.065543|0.065796|0.088332|0.120322|0.222476|0.113447|0.500000| |2.118633|3.129285|2.563956|2.665682|2.426036|4.193132|3.033350|2.187301|13.690417|1.820872|1.636956|1.475271|1.359176|1.362991|1.487604|1.644548|11.732244|2.917188|0.073857|2.697909|2.735268|4.814584|3.584034|3.757857|3.828206|4.803810|7.135894|6.839950|4.624598|16.521834|17.522398|8.991344|11.594654|9.231742|0.056779|0.053338|0.062218|0.048779|0.054519|0.040341|0.035298|0.035483|0.049485|0.077317|0.065019|0.071954|0.088875|0.120646|0.227085|0.114862|0.301210|0.500000| |1.607057|2.329900|1.874986|1.952126|1.820708|3.223048|2.294908|1.647724|10.572277|1.432667|1.314795|1.208050|1.128635|1.132378|1.218922|1.321259|9.690018|2.144443|0.056618|2.052032|2.036870|3.657161|2.626626|2.571152|2.636399|3.134183|3.924665|3.753358|2.963229|8.848238|7.382395|9.239143|10.863101|26.089183|0.043754|0.041293|0.046460|0.038835|0.042341|0.033159|0.029631|0.029811|0.039186|0.060121|0.051208|0.052748|0.064880|0.084584|0.118756|0.077573|0.229553|0.178659|0.500000| |1.503053|2.177577|1.723615|1.795608|1.710351|3.044010|2.183770|1.562967|10.176879|1.397209|1.292961|1.186217|1.114184|1.125365|1.215245|1.311084|9.757578|1.930400|0.051394|1.821308|1.805947|3.205142|2.374793|2.282134|2.402519|2.866657|3.403483|3.107986|2.532051|7.803706|5.730467|9.456802|13.753740|26.030568|0.040595|0.038991|0.043467|0.037740|0.041488|0.032389|0.029219|0.029711|0.039018|0.052504|0.045976|0.047793|0.060422|0.080510|0.093206|0.065683|0.150504|0.142130|0.312200|0.500000| 2255.260541 -12174.835665 4472.056612 -239.371270 -5686.889782 3429.417769 -2257.472013 2.000981 3D53B0000000000D 4522DBFB59F7F9CE 44A3289DD13CED84 41F333BC80000003 B7C16C2614EA07FF 43E0D013E3A17F5A