Version2.1 2020-12-17T03:53:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 18-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)c(=O)[nH]c(n2)CCCC(=O)Nc3nc(cs3)c4ccc5c(c4)CCC(=O)N5 C09782849 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)c(=O)[nH]c(n2)CCCC(=O)Nc3nc(cs3)c4ccc5c(c4)CCC(=O)N5 C01[X(C24H21N5O3S1)] 156 C1 541 O=C(Nc1scc(n1)c1ccc2c(c1)CCC(=O)N2)CCCc1nc2ccccc2c(=O)[nH]1 O=C(Nc1scc(n1)c1ccc2c(c1)CCC(=O)N2)CCCc1nc2ccccc2c(=O)[nH]1 O=C(CCCC1=Nc2ccccc2C(=O)N1)Nc3scc(n3)c4ccc5NC(=O)CCc5c4 InChIKey=GHFRXZDSWNKPGU-UHFFFAOYSA-N InChI=1S/C24H21N5O3S/c30-21(7-3-6-20-25-18-5-2-1-4-16(18)23(32)28-20)29-24-27-19(13-33-24)15-8-10-17-14(12-15)9-11-22(31)26-17/h1-2,4-5,8,10,12-13H,3,6-7,9,11H2,(H,26,31)(H,25,28,32)(H,27,29,30) InChI=1/C24H21N5O3S/c30-21(7-3-6-20-25-18-5-2-1-4-16(18)23(32)28-20)29-24-27-19(13-33-24)15-8-10-17-14(12-15)9-11-22(31)26-17/h1-2,4-5,8,10,12-13H,3,6-7,9,11H2,(H,26,31)(H,25,28,32)(H,27,29,30)/f/h26,28-29H c1ccc2c(c1)c(=O)[nH]c(n2)CCCC(=O)Nc3nc(cs3)c4ccc5c(c4)CCC(=O)N5 C01[X(C24H21N5O3S1)] 156 C01 541 O=C(Nc1scc(n1)c1ccc2c(c1)CCC(=O)N2)CCCc1nc2ccccc2c(=O)[nH]1 O=C(N[C]1SC=[C]([N]=1)[C]1[CH][CH][C]2[C]([CH]1)CCC(=O)N2)CCCC1=N[C]2[C]([CH][CH][CH][CH]2)C(=O)N1 O=C1CC[C]2[CH][C]([CH][CH][C]2N1)c3csc(NC(=O)CCCC4=N[C]5[CH][CH][CH][CH][C]5C(=O)N4)n3 InChIKey=GHFRXZDSWNKPGU-UHFFFAOYSA-N InChI=1S/C24H21N5O3S/c30-21(7-3-6-20-25-18-5-2-1-4-16(18)23(32)28-20)29-24-27-19(13-33-24)15-8-10-17-14(12-15)9-11-22(31)26-17/h1-2,4-5,8,10,12-13H,3,6-7,9,11H2,(H,26,31)(H,25,28,32)(H,27,29,30) InChI=1/C24H21N5O3S/c30-21(7-3-6-20-25-18-5-2-1-4-16(18)23(32)28-20)29-24-27-19(13-33-24)15-8-10-17-14(12-15)9-11-22(31)26-17/h1-2,4-5,8,10,12-13H,3,6-7,9,11H2,(H,26,31)(H,25,28,32)(H,27,29,30)/f/h26,28-29H 2984.0897959627 -1815.5267944 1-A 39830.9741 120 421 541 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10.33915
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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 6 6 6 6 6 6 8 7 1 6 7 6 6 6 6 8 7 6 7 6 6 16 6 6 6 6 6 6 6 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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
4224.9266 70792.4909 74714.9424 1.00000 0.00268 -0.00019 -0.00268 0.99999 -0.00385 0.00018 0.00386 0.99999 1 0.02050 0.00122 0.00116 0.42717 0.02549 0.02416 4.42 18.59 26.70 33.56 55.28 69.64 79.65 97.11 112.75 152.32 163.11 171.14 189.92 201.94 217.00 246.54 256.62 290.06 296.09 356.66 390.08 421.01 451.71 454.82 474.19 529.04 546.47 571.82 613.92 650.71 687.57 710.60 740.09 744.34 763.87 788.75 809.55 817.84 829.41 841.46 887.89 888.92 927.52 942.58 952.28 952.82 978.16 982.63 1013.20 1021.37 1072.88 1093.60 1102.86 1119.73 1145.03 1160.21 1166.81 1176.98 1200.01 1217.74 1241.31 1248.70 1257.71 1293.20 1334.87 1354.10 1367.72 1394.80 1411.75 1439.20 1441.92 1480.37 1508.79 1539.93 1545.31 1564.74 1586.09 1592.20 1617.22 1629.14 1643.13 1646.43 1659.83 1708.74 1717.43 1738.56 1763.20 1776.18 1797.73 1816.23 1829.43 1855.40 1857.57 1864.13 1867.08 1922.42 1937.48 1959.78 1970.93 1975.21 2016.86 2034.47 2050.42 2055.93 2065.80 2082.99 2088.26 2093.16 2108.86 2146.00 2184.50 2209.85 2244.43 2270.71 2316.99 2320.63 2321.40 2336.66 2346.48 2351.60 2353.38 2357.29 2363.59 2396.63 2418.35 2507.37 2536.26 2543.95 2582.81 2613.31 2625.18 2697.89 2839.02 2860.25 2861.09 4582.82 4592.61 4597.52 4622.44 4625.17 4642.64 4693.32 4707.99 4750.02 4775.33 4832.41 4843.21 4869.30 4871.25 4887.93 4893.87 4903.69 4973.04 5540.17 5547.41 5556.46 0.453719 0.480053 0.480997 0.390048 -1815.073075 -1815.046742 -1815.045797 -1815.136746 3.050444D-04
MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE c1ccc2c(c1)c(=O)[nH]c(n2)CCCC(=O)Nc3nc(cs3)c4ccc5c(c4)CCC(=O)N5 C09782849 RHF 6-31G(d) (6D,10F) C1 459.136512 |X|Y|Z| 192.955465 48.497548 15.720936
52.790012 30 6 7 16 24 5 1
|36.858105| |13.616555|36.858105| |7.892237|13.863089|36.858105| |6.822673|7.937592|13.623818|36.858105| |7.948601|6.906046|7.919380|13.662405|36.858105| |13.876214|7.952601|6.841178|7.852877|13.638875|36.858105| |5.092444|4.509645|5.090427|7.736467|12.995386|7.665438|36.858105| |4.468032|3.783366|3.986951|5.305096|8.001485|6.580629|15.900493|73.516695| |3.996880|3.874740|4.680301|7.129006|8.034750|5.190168|13.792644|15.083466|53.358707| |3.364131|3.231077|3.759283|5.191324|5.819308|4.250579|9.430412|13.962086|25.990655|0.500000| |3.868599|4.073309|5.380032|8.363243|6.962276|4.610806|7.814479|9.634284|18.899715|0.256697|36.858105| |4.555241|5.210590|7.949812|13.702664|7.800420|5.130609|6.680574|8.370396|11.169994|0.165061|15.049370|53.358707| |2.970205|3.143012|3.949879|5.154407|4.492284|3.379407|5.078724|7.254980|10.672881|0.206842|12.631600|10.684712|36.858105| 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|1.474224|1.579414|1.781737|1.871172|1.703594|1.521585|1.739273|2.851899|2.688474|0.055102|2.224579|2.940372|2.640044|3.143123|4.050289|5.304296|8.269114|11.273588|14.930137|53.358707| |1.372425|1.472826|1.645021|1.702193|1.552834|1.403462|1.569550|2.584981|2.387658|0.048649|1.960032|2.629577|2.258897|2.652417|3.216776|4.093197|6.929027|7.403454|8.674273|18.733880|36.858105| |1.412365|1.530485|1.712337|1.748795|1.579152|1.431162|1.575135|2.579627|2.381726|0.047991|1.972776|2.694219|2.240848|2.676233|3.143195|4.120131|7.495834|6.875009|7.931433|11.307714|14.178611|36.858105| |1.618903|1.777903|2.027261|2.070550|1.831590|1.638911|1.812606|2.924569|2.772327|0.055251|2.358386|3.257989|2.712384|3.418781|4.047768|5.959195|11.861747|9.393973|10.992580|10.129515|7.486541|10.985568|388.023441| |1.245161|1.324746|1.463053|1.513630|1.398471|1.274465|1.420028|2.362405|2.141696|0.043912|1.728438|2.307360|1.968313|2.239154|2.658336|3.171543|5.344544|5.450459|5.342026|10.528303|12.876899|7.539250|33.882982|36.858105| |1.166303|1.240583|1.359511|1.394284|1.291598|1.186875|1.303819|2.176436|1.946117|0.039765|1.561655|2.101334|1.748361|1.970894|2.272424|2.667533|4.621008|4.346954|4.062960|6.966676|7.601860|6.262508|28.647799|13.700632|36.858105| |1.079670|1.141395|1.241830|1.274219|1.190284|1.099708|1.205221|2.025323|1.788721|0.036685|1.420273|1.904939|1.578435|1.748233|1.992869|2.270918|3.915474|3.624877|3.207559|5.332292|5.045931|4.317689|22.219090|7.895900|13.791757|36.858105| |1.058557|1.112825|1.209312|1.248946|1.173883|1.083719|1.197242|2.020480|1.779858|0.036731|1.403982|1.867325|1.566479|1.715165|1.966772|2.198404|3.724264|3.528606|3.032151|5.109593|4.461310|3.666996|20.002949|6.825856|7.948148|13.739223|36.858105| |1.115468|1.171156|1.279052|1.331261|1.251381|1.148266|1.284515|2.165532|1.924571|0.039906|1.520209|2.005417|1.717486|1.881245|2.199039|2.452151|4.065473|4.041102|3.458645|6.106278|5.049537|3.864800|21.494327|7.857559|6.863442|7.911107|13.682942|36.858105| |1.211500|1.278888|1.408552|1.469491|1.370100|1.248101|1.405003|2.351586|2.123199|0.043924|1.696383|2.237589|1.941550|2.166215|2.590911|2.974102|4.873814|5.121538|4.614547|9.030986|7.648311|5.096815|27.192715|13.684434|7.983878|6.907195|7.968872|13.778976|36.858105| |1.075755|1.121486|1.219985|1.276560|1.210503|1.112597|1.251806|2.124523|1.872961|0.039109|1.463758|1.915649|1.651405|1.775676|2.065485|2.233358|3.667221|3.617605|2.942278|4.971226|3.783578|3.037532|18.067323|4.977304|4.445773|5.049971|7.659002|12.608542|7.484085|36.858105| |0.998816|1.039169|1.123002|1.168954|1.112543|1.029591|1.146642|1.953692|1.700898|0.035440|1.321871|1.738524|1.471994|1.571940|1.792442|1.925063|3.210825|3.034277|2.448105|3.967832|3.082127|2.606375|15.644609|3.914342|3.795305|4.559428|6.748771|7.619628|5.086811|12.452866|36.858105| |0.954883|0.994821|1.071577|1.108992|1.054609|0.980077|1.081308|1.842505|1.595639|0.033114|1.240407|1.641570|1.370505|1.466638|1.654993|1.787450|3.019972|2.787039|2.269539|3.632069|2.910283|2.521520|14.935761|3.735426|3.935105|5.167519|7.750934|6.576712|4.461498|7.534370|12.586556|36.858105| |0.901103|0.936376|1.004084|1.037225|0.990013|0.923934|1.014519|1.734567|1.489597|0.030914|1.152337|1.526794|1.264294|1.343967|1.501061|1.607471|2.729436|2.470628|1.987313|3.112506|2.469247|2.192105|13.235486|3.044659|3.234792|4.104792|5.383959|4.659928|3.486756|5.285540|7.960856|15.923264|73.516695| |0.984181|1.029951|1.112206|1.147390|1.085288|1.007317|1.108009|1.880129|1.637065|0.033842|1.280689|1.702516|1.416652|1.531572|1.732594|1.900569|3.231028|2.983307|2.485765|4.026864|3.359842|2.897809|16.582885|4.545688|5.174685|7.867119|13.607476|7.910660|5.195051|6.844393|7.843638|13.939861|15.134637|53.358707| |17.728586|8.865934|5.632621|4.926761|5.643974|8.948731|4.131006|6.847553|4.518764|0.080268|3.185389|4.932948|2.548103|2.361421|1.987569|1.832777|3.371565|2.208968|1.489962|1.854703|1.276601|1.313613|10.603286|1.165291|1.096828|1.019501|0.999816|1.049945|1.134756|1.014354|0.945817|0.906408|1.524952|1.270005|0.500000| |8.886241|17.713615|8.980305|5.647327|4.968841|5.659669|3.594528|5.556808|4.349660|0.076166|3.387722|5.741889|2.744007|2.697449|2.223057|2.102029|3.992869|2.485426|1.685044|2.065141|1.427651|1.493024|12.285290|1.286459|1.211779|1.115715|1.083973|1.135201|1.236822|1.084247|1.008226|0.968764|1.623497|1.367352|0.214544|0.500000| |5.610764|8.895728|17.743777|8.939534|5.650517|4.937627|4.149055|5.944848|5.555790|0.093799|4.949387|10.015754|3.892064|4.030020|3.074148|2.884046|5.625700|3.251513|2.154781|2.569819|1.749069|1.841056|15.727611|1.542280|1.433815|1.301877|1.260483|1.330641|1.472451|1.260276|1.158564|1.107503|1.840901|1.571409|0.123650|0.214598|0.500000| |8.904004|5.633987|4.937992|5.625556|8.939102|17.745135|7.123501|12.991815|6.440827|0.113322|3.994039|5.673853|3.053896|2.633715|2.203477|1.955337|3.498815|2.358273|1.561354|1.950493|1.323480|1.342167|10.814422|1.210324|1.128888|1.051070|1.039508|1.101288|1.191258|1.072486|0.994883|0.946762|1.590457|1.320207|0.213600|0.123943|0.107309|0.500000| |2.762689|2.869032|3.491946|4.449752|4.087679|3.157971|4.779706|7.118587|9.749899|0.208990|9.016480|8.309219|17.497239|8.811844|6.927976|4.570817|7.141895|5.108533|2.968451|3.559706|2.230055|2.187374|18.518869|1.959425|1.741721|1.578286|1.571624|1.725166|1.943278|1.665923|1.478543|1.378308|2.262017|1.938388|0.066674|0.070116|0.094787|0.080920|0.500000| |2.762895|2.869385|3.492538|4.450419|4.087841|3.158081|4.779219|7.117535|9.747361|0.208866|9.016894|8.311316|17.497023|8.811458|6.929079|4.570287|7.136859|5.110798|2.968692|3.561139|2.229697|2.186271|18.502434|1.959606|1.732020|1.571878|1.573118|1.736462|1.958138|1.685137|1.503673|1.388766|2.277073|1.940626|0.066678|0.070125|0.094806|0.080920|0.304124|0.500000| |2.811045|3.159346|4.072365|4.694207|3.740391|2.985738|3.707053|5.441806|6.371003|0.118115|6.840148|9.434288|8.856707|17.617592|8.858884|6.891707|12.331243|6.412299|3.705137|4.133136|2.607572|2.674278|24.532974|2.196979|1.942277|1.721838|1.683692|1.839061|2.114604|1.731371|1.544997|1.441706|2.350990|2.047934|0.067535|0.079257|0.122609|0.073483|0.173301|0.210539|0.500000| |2.810414|3.158290|4.070421|4.692266|3.739675|2.985245|3.706902|5.441917|6.371142|0.118134|6.838606|9.427794|8.856626|17.618124|8.859238|6.894705|12.357420|6.408910|3.705088|4.131364|2.608355|2.676443|24.572378|2.196896|1.956022|1.730322|1.681985|1.825886|2.096224|1.710819|1.518052|1.430181|2.334674|2.045449|0.067522|0.079230|0.122531|0.073476|0.210584|0.173296|0.306088|0.500000| |2.140077|2.283378|2.716938|3.105719|2.773520|2.309517|2.967294|4.660139|5.097660|0.106051|4.560808|5.434723|6.903166|8.788432|17.506488|8.979147|10.991051|9.761619|4.781530|5.433544|3.152879|3.015984|26.556800|2.649033|2.266944|1.999543|1.983732|2.223582|2.606798|2.101113|1.809428|1.673332|2.699296|2.383952|0.053072|0.058254|0.078189|0.059515|0.207847|0.171622|0.173110|0.210251|0.500000| |2.140297|2.283759|2.717508|3.106163|2.773631|2.309628|2.967053|4.659550|5.096832|0.106017|4.560692|5.435722|6.901520|8.788308|17.506963|8.976503|10.976091|9.776867|4.782777|5.438527|3.151957|3.013361|26.512475|2.649474|2.245698|1.986552|1.986690|2.247828|2.642896|2.139917|1.856000|1.692085|2.724894|2.388050|0.053076|0.058265|0.078212|0.059516|0.171524|0.207826|0.210282|0.173114|0.303883|0.500000| |1.726669|1.843510|2.125190|2.310759|2.093336|1.818459|2.185911|3.538191|3.518169|0.073019|2.977048|3.782827|3.836126|4.716068|7.506198|9.262392|10.835451|26.015631|9.528169|10.713319|5.038192|4.380817|37.430454|3.953632|3.115453|2.651447|2.646425|3.102468|3.924159|2.839681|2.343254|2.120995|3.333397|3.056822|0.043712|0.048244|0.061981|0.047381|0.106370|0.106438|0.118944|0.118871|0.210246|0.210701|0.500000| |1.345497|1.458727|1.618835|1.637278|1.482392|1.354858|1.469809|2.415220|2.199495|0.044191|1.809738|2.491021|2.019742|2.378849|2.708007|3.424756|6.377571|5.396697|5.520824|7.795930|8.748482|17.816891|55.166321|6.520917|6.452410|4.465106|3.619601|3.617632|4.480488|2.843921|2.513896|2.490238|3.880305|3.943483|0.034929|0.039790|0.048398|0.035339|0.054715|0.054709|0.066549|0.066562|0.072280|0.072273|0.097744|0.500000| |1.177158|1.257875|1.377912|1.403246|1.294121|1.191779|1.297388|2.160021|1.929734|0.039211|1.554522|2.109640|1.727888|1.961004|2.231948|2.647552|4.693953|4.219630|3.966911|6.383244|6.984041|6.866818|30.315667|8.890164|17.730116|8.990054|5.665760|4.948466|5.657061|3.555174|3.146936|3.300812|5.012849|5.714003|0.030769|0.034263|0.040567|0.031406|0.047679|0.047190|0.053887|0.054617|0.061556|0.060516|0.082049|0.223363|0.500000| |1.032507|1.091216|1.181726|1.206643|1.128907|1.048097|1.139091|1.917679|1.680628|0.034393|1.330509|1.792393|1.465233|1.615804|1.815971|2.055056|3.584361|3.210093|2.793589|4.461734|4.107217|3.755684|19.950516|5.627848|8.927332|17.706032|8.910612|5.631674|4.968834|4.119532|3.978286|4.775536|7.150698|9.775578|0.027163|0.029730|0.034413|0.027852|0.040688|0.040423|0.044312|0.044662|0.050580|0.050073|0.064802|0.111885|0.217148|0.500000| |1.266165|1.334173|1.476033|1.552685|1.448659|1.311795|1.495769|2.501084|2.278871|0.047387|1.822721|2.381961|2.115147|2.357495|2.884494|3.281987|5.223098|5.829844|5.083934|10.292163|7.112533|4.772631|27.592395|8.945675|5.673255|4.971803|5.664556|8.963214|17.743609|6.916617|4.644105|3.874716|5.550894|5.723645|0.032838|0.035664|0.042745|0.034783|0.058848|0.059765|0.063618|0.062529|0.080761|0.083177|0.129348|0.112477|0.124345|0.107828|0.500000| |1.064447|1.106655|1.202409|1.261209|1.199955|1.103229|1.244934|2.118329|1.862463|0.039009|1.449630|1.890620|1.635614|1.746464|2.029489|2.170282|3.549392|3.497512|2.798850|4.672479|3.480845|2.822809|17.104347|4.427451|4.022885|4.533057|6.447355|8.921385|6.202982|17.501527|8.859613|6.688689|8.978727|8.362242|0.027894|0.029683|0.034410|0.029598|0.046237|0.046213|0.046903|0.046932|0.058121|0.058068|0.076896|0.073274|0.091547|0.105833|0.164544|0.500000| |1.113761|1.159591|1.264605|1.329877|1.262215|1.156088|1.311171|2.225088|1.970689|0.041297|1.539439|2.003334|1.748748|1.874922|2.200358|2.359240|3.826824|3.847178|3.073860|5.188257|3.771019|3.013782|18.394957|4.680059|3.963679|4.201742|5.664016|8.873019|7.079138|17.578196|8.831600|5.508138|7.563749|6.818155|0.029115|0.031046|0.036222|0.030964|0.048893|0.050004|0.050823|0.049668|0.061965|0.064271|0.085279|0.077074|0.090171|0.096806|0.212747|0.303415|0.500000| |0.968900|1.003852|1.081669|1.128396|1.079553|1.000927|1.116563|1.910600|1.652752|0.034552|1.276192|1.672784|1.417147|1.498191|1.699237|1.798759|2.993122|2.805119|2.218485|3.530103|2.677048|2.297825|14.149437|3.258411|3.142590|3.653942|4.960516|5.519818|4.103079|8.728432|17.616257|9.033527|13.348995|7.892351|0.025524|0.027027|0.030876|0.026951|0.039649|0.040345|0.040834|0.040120|0.047815|0.049049|0.060539|0.061461|0.074490|0.091411|0.109143|0.215068|0.206864|0.500000| |1.003041|1.045120|1.129348|1.173040|1.114625|1.032163|1.145914|1.950054|1.698040|0.035301|1.321971|1.743549|1.469053|1.573287|1.788253|1.928483|3.232820|3.027813|2.452564|3.944187|3.089114|2.642659|15.840293|3.871984|3.745408|4.403058|6.112294|6.775313|4.909429|8.825204|17.512976|9.053238|11.735171|9.017264|0.026388|0.028200|0.032411|0.027677|0.040704|0.041817|0.043284|0.042063|0.049626|0.051683|0.064464|0.071240|0.086994|0.107385|0.125498|0.173663|0.215573|0.302313|0.500000| |0.951405|0.995946|1.072317|1.102004|1.042729|0.971066|1.061215|1.802038|1.561487|0.032206|1.220284|1.628450|1.341391|1.448856|1.624120|1.780575|3.053860|2.761469|2.295557|3.646651|3.060270|2.720370|15.646209|4.001448|4.774721|7.271476|9.172942|5.774184|4.273987|5.058327|5.729234|9.502115|13.999213|26.010262|0.025106|0.027053|0.030936|0.025981|0.037462|0.037362|0.039578|0.039700|0.045600|0.045418|0.057273|0.076973|0.113172|0.217472|0.098178|0.132827|0.110310|0.129565|0.142106|0.500000|
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