Version2.0 2020-07-17T12:58:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 13-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1ccccc1n2c(=O)c3ccccc3nc2SCC(=O)N4c5ccccc5NC(=O)C[C@@H]4C C10344351 RHF 6-31G(d) (6D,7F) CCc1ccccc1n2c(=O)c3ccccc3nc2SCC(=O)N4c5ccccc5NC(=O)C[C@@H]4C C01[X(C28H26N4O3S1)] 180 C1 596 CCc1ccccc1n1c(SCC(=O)N2[C@@H](C)CC(=O)Nc3c2cccc3)nc2c(c1=O)cccc2 CCc1ccccc1n1c(SCC(=O)N2[C@@H](C)CC(=O)Nc3c2cccc3)nc2c(c1=O)cccc2 CCc1ccccc1N2C(=O)c3ccccc3N=C2SCC(=O)N4[C@@H](C)CC(=O)Nc5ccccc45 InChIKey=WYRBXSKGHZNYRQ-SFHVURJKSA-N InChI=1S/C28H26N4O3S/c1-3-19-10-4-8-14-23(19)32-27(35)20-11-5-6-12-21(20)30-28(32)36-17-26(34)31-18(2)16-25(33)29-22-13-7-9-15-24(22)31/h4-15,18H,3,16-17H2,1-2H3,(H,29,33)/t18-/m0/s1 InChI=1/C28H26N4O3S/c1-3-19-10-4-8-14-23(19)32-27(35)20-11-5-6-12-21(20)30-28(32)36-17-26(34)31-18(2)16-25(33)29-22-13-7-9-15-24(22)31/h4-15,18H,3,16-17H2,1-2H3,(H,29,33)/t18-/m0/s1/f/h29H CCc1ccccc1n2c(=O)c3ccccc3nc2SCC(=O)N4c5ccccc5NC(=O)C[C@@H]4C C01[X(C28H26N4O3S1)] 180 C01 596 CCc1ccccc1n1c(SCC(=O)N2[C@@H](C)CC(=O)Nc3c2cccc3)nc2c(c1=O)cccc2 CC[C]1[CH][CH][CH][CH][C]1N1C(=N[C]2[C]([CH][CH][CH][CH]2)C1=O)SCC(=O)N1[C@@H](C)CC(=O)N[C]2[C]1[CH][CH][CH][CH]2 CC[C]1[CH][CH][CH][CH][C]1N2C(=O)[C]3[CH][CH][CH][CH][C]3N=C2SCC(=O)N4[C]5[CH][CH][CH][CH][C]5NC(=O)C[C@@H]4C InChIKey=WYRBXSKGHZNYRQ-SFHVURJKSA-N InChI=1S/C28H26N4O3S/c1-3-19-10-4-8-14-23(19)32-27(35)20-11-5-6-12-21(20)30-28(32)36-17-26(34)31-18(2)16-25(33)29-22-13-7-9-15-24(22)31/h4-15,18H,3,16-17H2,1-2H3,(H,29,33)/t18-/m0/s1 InChI=1/C28H26N4O3S/c1-3-19-10-4-8-14-23(19)32-27(35)20-11-5-6-12-21(20)30-28(32)36-17-26(34)31-18(2)16-25(33)29-22-13-7-9-15-24(22)31/h4-15,18H,3,16-17H2,1-2H3,(H,29,33)/t18-/m0/s1/f/h29H 3990.1994952805 -1915.4276274 1-A 19930.9895 131 465 596 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1436.66 1465.17 1470.75 1499.91 1517.23 1538.26 1545.37 1559.16 1566.20 1591.87 1610.89 1613.79 1614.01 1619.83 1625.38 1644.45 1666.18 1689.27 1699.22 1712.97 1737.58 1742.92 1754.38 1762.92 1763.21 1772.33 1803.21 1820.71 1878.57 1880.13 1889.18 1895.05 1905.74 1921.02 1927.31 1970.48 1980.90 1986.27 2005.52 2016.75 2028.34 2065.62 2067.35 2074.66 2077.36 2111.19 2121.92 2153.34 2185.21 2209.28 2236.70 2251.30 2259.31 2282.75 2293.40 2327.90 2342.58 2348.26 2358.05 2359.25 2363.19 2365.33 2373.67 2376.11 2384.82 2402.82 2418.37 2536.20 2561.03 2566.77 2582.55 2602.99 2606.30 2610.93 2786.63 2811.90 2862.43 4613.75 4614.34 4638.82 4647.97 4690.63 4699.35 4717.02 4738.39 4744.12 4750.75 4756.66 4788.72 4821.30 4828.91 4839.62 4842.71 4849.69 4854.82 4864.49 4867.95 4869.12 4884.47 4887.65 4887.74 4907.88 5538.52 0.531358 0.560852 0.561797 0.467182 -1914.896269 -1914.866775 -1914.865831 -1914.960445 3.173369D-04 MUNgauss RevisionA2.0 retrievium 17-Jul-2020 DUDE CCc1ccccc1n2c(=O)c3ccccc3nc2SCC(=O)N4c5ccccc5NC(=O)C[C@@H]4C C10344351 RHF 6-31G(d) (6D,10F) C1 498.172563 |X|Y|Z| 71.886930 114.538282 40.549103 69.373555 30 6 7 16 25 4 1 |36.858105| |12.413777|36.858105| |7.506366|12.574879|36.858105| |5.879656|7.587408|13.674676|36.858105| |4.247952|5.017528|7.861484|13.792789|36.858105| |3.743328|4.406750|6.781918|7.944922|13.743090|36.858105| |4.071008|4.971672|7.864172|6.923763|7.986690|13.808358|36.858105| |5.437957|7.444102|13.703007|8.018163|6.912456|7.937581|13.734708|36.858105| |4.979193|6.420468|7.724961|5.126379|4.536289|5.149139|7.862618|13.188707|53.358707| |4.919650|5.370864|5.796639|4.222713|3.808466|4.248828|5.880020|7.844113|18.544660|36.858105| |5.258437|5.158789|5.697109|4.367728|3.977281|4.373281|5.723090|7.079538|11.470316|15.920458|73.516695| |3.910595|4.160104|4.154257|3.236701|2.969932|3.265907|4.218820|5.096352|10.763734|13.003075|14.360228|36.858105| 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|17.542971|8.795417|5.484624|4.535107|3.463269|3.105864|3.359443|4.311889|5.729412|4.233816|7.776894|3.625408|3.277938|2.794664|2.614202|2.772899|3.254094|4.431968|3.628804|22.882516|2.687336|2.370849|4.179174|2.872470|2.036523|1.907253|1.814174|1.825379|1.927462|2.041994|2.869161|1.980651|3.527500|1.804777|1.904256|0.055237|1.696558|0.301503|0.500000| |17.591695|8.767679|6.816410|5.248398|4.069319|3.774493|4.243217|5.634011|7.379495|5.948821|12.310089|4.542074|4.061198|3.234533|2.902556|3.054492|3.736899|4.927592|4.154082|24.445510|2.758426|2.378135|4.194505|2.842736|2.019352|1.933110|1.838568|1.816584|1.877550|1.980185|2.711218|1.866217|3.265016|1.737092|1.864190|0.053693|1.687829|0.301909|0.300502|0.500000| |8.854961|17.597423|8.873560|5.629529|4.183496|3.941430|4.684412|7.080579|10.149406|6.079302|9.446860|4.894074|3.851450|3.210005|3.143144|3.619064|4.657569|7.061982|6.495819|38.963025|4.097166|3.372876|5.862543|3.871132|2.696174|2.491417|2.304643|2.277322|2.414825|2.634998|3.651979|2.475979|4.296113|2.253696|2.456092|0.071467|2.140368|0.173104|0.214525|0.209698|0.500000| |8.841250|17.548643|8.963705|7.099973|4.729733|3.990797|4.247386|5.733063|6.746180|4.161264|7.096301|3.433953|2.895083|2.496172|2.443649|2.732175|3.298414|4.990181|4.460419|32.241122|3.452662|3.097860|5.668194|3.581404|2.421081|2.207118|2.023132|2.001567|2.145505|2.371118|3.386345|2.386944|4.254591|2.180259|2.368609|0.070800|2.069078|0.211546|0.212549|0.172976|0.304987|0.500000| |5.958562|7.105429|8.937313|17.706235|8.954060|5.654408|4.977462|5.682819|5.648586|3.575479|6.602151|2.858480|2.487075|2.137278|2.052606|2.240223|2.664596|3.947214|3.537332|26.480928|2.800935|2.618229|5.005633|3.035010|2.027322|1.897911|1.735564|1.682366|1.763016|1.935480|2.714260|1.964428|3.487286|1.871796|2.065853|0.062063|1.880671|0.194108|0.131605|0.138320|0.143320|0.210842|0.500000| |3.650513|4.104648|5.618127|8.941511|17.716370|8.907776|5.665078|4.972467|4.915757|3.147915|5.875524|2.548258|2.246528|1.947135|1.870629|2.028819|2.383717|3.521957|3.121452|23.899998|2.560024|2.443619|4.771023|2.835502|1.883633|1.805232|1.643235|1.561181|1.605242|1.756327|2.412897|1.763744|3.088295|1.737995|1.952428|0.058361|1.842458|0.111015|0.085300|0.096458|0.096525|0.112129|0.216497|0.500000| |3.110329|3.529515|4.905454|5.644411|8.886976|17.729131|8.933170|5.645894|5.692871|3.613131|6.629649|2.901061|2.521327|2.167945|2.084275|2.277067|2.709002|4.013280|3.587434|26.739492|2.824664|2.625917|5.057560|3.013331|2.018158|1.992140|1.807544|1.677877|1.687117|1.835237|2.446590|1.765496|3.019434|1.773700|2.030579|0.059455|1.959782|0.087873|0.073689|0.087721|0.089833|0.090807|0.124215|0.213920|0.500000| |3.459027|4.066085|5.628257|4.979384|5.659343|8.914447|17.728301|8.953390|9.964667|5.844725|9.785918|4.400001|3.542495|2.928893|2.820530|3.185657|4.052465|6.106765|5.818456|37.529864|3.721632|3.160378|5.775016|3.546573|2.428458|2.446082|2.221286|2.033035|2.013528|2.177699|2.824881|1.976919|3.311930|1.971083|2.273292|0.065017|2.164440|0.090652|0.081885|0.102104|0.111600|0.097992|0.107957|0.124183|0.214558|0.500000| |3.546170|3.366617|3.334485|2.777887|2.594162|2.795694|3.364483|3.788498|6.407354|7.132031|13.224974|8.934721|17.749541|8.906578|5.633875|4.938552|5.633471|5.696568|4.004434|20.852981|2.622891|2.177234|3.665229|2.689080|2.020268|2.058739|2.050740|1.999635|1.953669|1.961711|2.533714|1.693507|2.868350|1.611675|1.723941|0.047680|1.606168|0.086190|0.092816|0.120088|0.101646|0.078846|0.070022|0.063577|0.070826|0.096415|0.500000| |2.590134|2.531076|2.451510|2.108363|1.989947|2.124093|2.474805|2.710501|4.490456|4.133173|6.907739|5.643009|8.949633|17.729007|8.861858|5.632588|4.930392|4.942131|3.187059|17.528040|2.395037|2.011672|3.316469|2.573127|2.002060|2.082083|2.161121|2.144042|2.046219|1.979565|2.512764|1.654642|2.783524|1.572718|1.650810|0.044846|1.545910|0.064131|0.071084|0.081362|0.077552|0.062331|0.054390|0.049933|0.055110|0.071794|0.213613|0.500000| |2.329421|2.397797|2.310193|1.983625|1.872156|2.000593|2.336002|2.561289|4.315794|3.595450|5.586910|4.969522|5.659812|8.883724|17.710612|8.981841|5.647950|5.741701|3.383913|18.916219|2.793084|2.308884|3.684616|3.025278|2.456991|2.619774|2.842811|2.857560|2.634279|2.454457|3.010184|1.926363|3.179528|1.825508|1.901038|0.050589|1.770668|0.057529|0.064568|0.070009|0.075376|0.060457|0.051266|0.047049|0.052030|0.068183|0.123945|0.214500|0.500000| |2.572826|2.827343|2.740199|2.297610|2.153121|2.319870|2.778215|3.108456|5.498409|4.149454|5.962833|5.653166|4.937533|5.609240|8.895940|17.739620|8.928884|9.981532|4.932561|26.688985|4.294326|3.274272|4.974772|4.245985|3.569857|3.863492|4.158460|4.060176|3.691447|3.481183|4.069790|2.511532|4.025059|2.369892|2.519544|0.066077|2.292544|0.062725|0.070477|0.075270|0.092187|0.071613|0.058634|0.053379|0.059593|0.081304|0.107314|0.123624|0.214532|0.500000| |2.591375|3.151878|3.301113|2.823101|2.711129|2.979593|3.568743|3.835169|6.176419|3.692484|5.384789|3.821225|3.055873|2.908245|3.320218|4.346269|4.915079|9.868743|6.643364|56.468837|17.665918|8.826709|11.111019|9.191975|6.664565|6.877989|5.197976|4.277921|4.194995|4.941728|5.580660|3.587514|5.429710|3.628366|4.504903|0.116629|3.963576|0.064884|0.068388|0.071817|0.099820|0.083485|0.070506|0.066620|0.076444|0.104183|0.074578|0.069621|0.083434|0.133802|0.500000| |2.913639|3.633807|3.537094|2.954147|2.703118|2.832448|3.336766|3.848932|6.213897|3.711574|5.410759|3.837758|3.066908|2.916000|3.325797|4.351246|4.930656|9.882699|6.671296|56.264681|17.655953|8.844368|10.861080|9.596278|7.011001|5.776974|4.697479|4.413256|4.845638|6.063645|7.311677|4.388446|6.649769|4.005464|4.675210|0.124671|3.707878|0.071525|0.078710|0.078765|0.120551|0.098400|0.075405|0.066392|0.070972|0.092117|0.074853|0.069789|0.083507|0.133599|0.305166|0.500000| |1.921065|2.219018|2.289010|2.069775|2.033451|2.196862|2.468754|2.534245|3.828556|2.492675|3.855203|2.625235|2.283098|2.278673|2.613836|3.154722|3.170885|5.193755|3.493773|27.927609|5.850615|6.069925|8.349100|9.763198|8.962485|17.722000|8.907691|5.652457|4.964811|5.652674|5.705513|3.768631|5.449965|4.281513|5.239262|0.118904|5.309245|0.049342|0.051689|0.053154|0.067642|0.060317|0.053272|0.051880|0.058580|0.072245|0.056955|0.056740|0.069802|0.100557|0.203065|0.145439|0.500000| |1.742145|1.944350|1.954808|1.759700|1.713635|1.836343|2.063135|2.144374|3.312661|2.282489|3.557523|2.526206|2.290757|2.403104|2.868710|3.367391|3.075835|4.604431|2.918317|20.812931|3.900784|3.655409|5.377977|5.661655|5.634790|8.924594|17.731416|8.899106|5.643795|4.939976|4.929926|3.097858|4.631712|3.258158|3.421893|0.081427|3.372721|0.044577|0.047607|0.048839|0.059614|0.052336|0.045740|0.043932|0.049012|0.060451|0.056558|0.060582|0.080428|0.113396|0.128159|0.109931|0.214720|0.500000| |1.721158|1.893774|1.836374|1.648479|1.572596|1.644950|1.831480|1.954399|3.016156|2.115370|3.325088|2.364532|2.189657|2.341643|2.817162|3.215554|2.849069|4.125264|2.607989|18.254528|3.319827|3.124145|4.653432|4.915681|4.945496|5.654640|8.908894|17.723829|8.943138|5.644141|5.698379|3.353942|5.072970|3.243872|3.090966|0.074822|2.854100|0.043829|0.048080|0.047902|0.058535|0.051480|0.043549|0.040472|0.043443|0.052387|0.054161|0.059743|0.081252|0.108972|0.099194|0.101705|0.124112|0.214162|0.500000| |1.854153|2.063618|1.948701|1.750444|1.639421|1.677174|1.848509|2.012792|3.055607|2.099937|3.312228|2.281670|2.081171|2.162049|2.517451|2.891338|2.705218|4.040685|2.643814|19.258937|3.530493|3.472730|5.148911|5.682842|5.642844|4.964620|5.642781|8.905838|17.717116|8.940670|9.834274|4.992584|7.388338|4.227080|3.657255|0.088966|3.094941|0.047115|0.052552|0.050506|0.064113|0.057422|0.046881|0.042270|0.043803|0.051600|0.052043|0.055033|0.070348|0.093652|0.096778|0.114179|0.107732|0.124003|0.215231|0.500000| |2.145583|2.461522|2.275951|2.046729|1.879277|1.880273|2.052570|2.278200|3.372942|2.237560|3.534018|2.331206|2.072242|2.068720|2.322666|2.697764|2.708398|4.230791|2.927499|22.814672|4.147899|4.358202|6.516676|7.081472|5.867262|4.297665|4.005719|4.710736|7.066264|9.163649|26.001420|9.505821|14.066306|5.710239|4.685208|0.120326|3.502591|0.054473|0.061152|0.056806|0.076616|0.070847|0.055476|0.048407|0.048453|0.055857|0.052453|0.052275|0.062521|0.083137|0.102583|0.138537|0.099053|0.090961|0.111101|0.206534|0.500000| |1.700915|1.941956|1.914992|1.786726|1.715786|1.751892|1.873291|1.967721|2.824092|1.861334|2.983051|1.905460|1.707292|1.699857|1.885943|2.158261|2.175821|3.406728|2.420015|19.928374|3.654718|4.556638|7.100033|9.089300|6.885017|5.221078|4.369365|4.389434|5.301253|7.055174|9.714323|8.923075|10.901285|17.546514|8.785022|0.174424|7.047088|0.044342|0.047034|0.045612|0.058093|0.055439|0.047949|0.044924|0.046450|0.052068|0.043753|0.043427|0.051148|0.066201|0.096919|0.103235|0.126595|0.100704|0.101221|0.129404|0.147952|0.500000| |1.711675|1.962830|1.935989|1.837824|1.762749|1.771405|1.859864|1.950041|2.727434|1.783537|2.889526|1.786700|1.599904|1.571399|1.710807|1.940215|1.997409|3.126329|2.292850|19.397294|3.339380|4.310960|7.353087|7.661632|4.855256|3.799866|3.213452|3.210805|3.793541|4.875704|7.826443|9.069832|13.613275|17.623063|8.888242|0.221395|6.750292|0.045063|0.047312|0.045343|0.057812|0.057107|0.049887|0.046582|0.046949|0.050955|0.041450|0.040278|0.046021|0.058153|0.085353|0.092811|0.098167|0.077282|0.077165|0.097959|0.129684|0.302049|0.500000| |1.630759|1.873676|1.922646|1.848222|1.828813|1.880823|1.962180|1.987230|2.748080|1.784359|2.896992|1.771505|1.581174|1.543730|1.671831|1.896825|1.970709|3.101774|2.304490|19.923977|3.375267|4.522210|8.211934|7.580764|4.496862|3.969991|3.203575|2.923231|3.126035|3.819946|5.155561|4.527698|6.930626|6.920575|8.817691|0.212463|17.549231|0.043244|0.044208|0.043708|0.054546|0.053631|0.049351|0.048515|0.050812|0.054699|0.041084|0.039549|0.044790|0.056521|0.090289|0.086859|0.114141|0.080282|0.070611|0.077564|0.088500|0.178552|0.202352|0.500000| |1.792027|2.090390|2.194630|2.093529|2.094675|2.200284|2.323561|2.322944|3.218475|2.050256|3.293303|2.022813|1.776887|1.719387|1.865399|2.149548|2.269799|3.661185|2.750244|24.737780|4.283578|6.109636|11.365081|9.490349|5.138061|4.732803|3.574809|3.086237|3.194832|3.937519|5.019817|4.058335|6.124155|5.492889|8.846741|0.216237|17.586113|0.047302|0.047960|0.048304|0.061076|0.059121|0.054887|0.054940|0.059542|0.065548|0.045940|0.043644|0.049438|0.063987|0.116775|0.103218|0.148610|0.090243|0.073581|0.077119|0.086508|0.141963|0.140249|0.301233|0.500000| |1.662031|1.907433|1.956186|1.843540|1.821060|1.905094|2.033066|2.065139|2.933870|1.913091|3.066707|1.936878|1.723847|1.700841|1.874268|2.151847|2.202018|3.486158|2.516781|21.306389|3.870694|5.058232|8.224507|9.389494|6.151276|5.801672|4.382573|3.758677|3.867423|4.729007|5.709570|4.558137|6.542415|6.773195|8.786283|0.173854|17.542990|0.043619|0.045045|0.045031|0.056395|0.053689|0.048658|0.047725|0.051368|0.057614|0.044288|0.043351|0.050439|0.065419|0.108773|0.099195|0.171245|0.108063|0.088045|0.091458|0.095544|0.207537|0.162511|0.301025|0.300118|0.500000| 1913.424083 -12472.798266 4885.076787 -231.330103 -5905.627498 3990.199782 -1915.427716 2.001047 40B3B0000000001A 4561BBACD6401F51 44E153B68EE6B707 42707A4A0DFDFFFD B7A16C2614EA0801 44D7271A5254D868