Version2.2 2021-02-05T23:02:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 16-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)NC(=O)NC)[NH+]1CCN(CC1)S(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F C23818539 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)NC(=O)NC)[NH+]1CCN(CC1)S(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F C01[X(C17H21F6N4O4S1)] 153 C1 526 CNC(=O)NC(=O)[C@@H]([NH+]1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C CNC(=O)NC(=O)[C@@H]([NH+]1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C CNC(=O)NC(=O)[C@H](C)[NH+]1CCN(CC1)[S](=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F InChIKey=OUYFCJNYXMRQBH-JTQLQIEISA-O InChI=1S/C17H20F6N4O4S/c1-10(14(28)25-15(29)24-2)26-3-5-27(6-4-26)32(30,31)13-8-11(16(18,19)20)7-12(9-13)17(21,22)23/h7-10H,3-6H2,1-2H3,(H2,24,25,28,29)/p+1/t10-/m0/s1 InChI=1/C17H20F6N4O4S/c1-10(14(28)25-15(29)24-2)26-3-5-27(6-4-26)32(30,31)13-8-11(16(18,19)20)7-12(9-13)17(21,22)23/h7-10H,3-6H2,1-2H3,(H2,24,25,28,29)/p+1/t10-/m0/s1/fC17H21F6N4O4S/h24-26H/q+1 C[C@@H](C(=O)NC(=O)NC)[NH+]1CCN(CC1)S(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F C01[X(C17H21F6N4O4S1)] 153 C01 526 CNC(=O)NC(=O)[C@@H]([NH+]1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C CNC(=O)NC(=O)[C@@H]([NH]1CCN(CC1)[S@]([O])(=O)[C]1[CH][C]([CH][C]([CH]1)C(F)(F)F)C(F)(F)F)C CNC(=O)NC(=O)[C@H](C)[NH]1CCN(CC1)[S]([O])(=O)[C]2[CH][C]([CH][C]([CH]2)C(F)(F)F)C(F)(F)F InChIKey=BTGQMDPXIZEIJH-JTQLQIEISA-N InChI=1S/C17H21F6N4O4S/c1-10(14(28)25-15(29)24-2)26-3-5-27(6-4-26)32(30,31)13-8-11(16(18,19)20)7-12(9-13)17(21,22)23/h7-10,26H,3-6H2,1-2H3,(H2,24,25,28,29)/t10-/m0/s1 InChI=1/C17H21F6N4O4S/c1-10(14(28)25-15(29)24-2)26-3-5-27(6-4-26)32(30,31)13-8-11(16(18,19)20)7-12(9-13)17(21,22)23/h7-10,26H,3-6H2,1-2H3,(H2,24,25,28,29)/t10-/m0/s1/f/h24-25H 3673.5221050174 -2167.154138 1-A 24990.6687 126 400 526 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43 44 45 46 47 48 49 50 51 52 53 6 6 1 6 8 7 6 8 7 6 7 1 6 6 7 6 6 16 8 8 6 6 6 6 6 6 6 9 9 9 6 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 12.00000 18.99840 18.99840 18.99840 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 6661.0537 42452.1744 46293.2960 0.99999 0.00293 0.00131 -0.00292 0.99999 -0.00141 -0.00131 0.00141 1.00000 1 0.01300 0.00204 0.00187 0.27094 0.04251 0.03898 13.31 15.94 16.94 21.62 23.21 38.68 51.52 84.65 97.24 115.70 140.34 146.38 166.37 168.75 182.79 212.30 237.01 278.61 280.33 301.80 342.10 369.80 389.04 405.13 416.10 429.85 442.59 453.69 456.11 466.32 487.94 496.60 547.28 594.00 619.83 625.54 645.63 647.98 675.12 706.81 715.41 740.17 770.05 787.21 790.62 796.64 835.99 848.40 896.28 937.18 944.89 965.14 968.42 986.66 1071.37 1071.94 1088.04 1110.20 1143.52 1149.89 1158.76 1227.83 1244.57 1307.42 1331.40 1343.06 1376.17 1438.29 1449.75 1468.52 1504.40 1514.56 1547.10 1560.98 1571.30 1591.67 1619.43 1636.32 1647.84 1651.32 1703.36 1739.19 1757.41 1758.80 1773.14 1787.22 1808.85 1818.13 1844.53 1867.37 1871.35 1875.05 1897.20 1920.22 1964.67 1979.38 1998.50 2000.59 2027.69 2035.88 2062.59 2078.98 2086.73 2103.16 2106.67 2144.51 2155.31 2180.03 2183.03 2221.95 2236.77 2245.29 2269.43 2286.05 2313.37 2318.88 2324.58 2339.71 2349.98 2351.88 2357.99 2362.90 2366.51 2369.73 2373.16 2389.84 2439.57 2455.32 2604.10 2635.51 2820.69 2951.93 4660.72 4662.76 4667.03 4677.51 4688.61 4723.05 4743.93 4759.77 4772.75 4783.39 4784.49 4821.44 4839.86 4844.82 4847.50 4915.73 4916.71 4930.49 5191.56 5563.71 5576.50 0.435289 0.464569 0.465513 0.367232 -2166.718849 -2166.689569 -2166.688625 -2166.786906 3.296361D-04 MUNgauss RevisionA2.1 retrievium 05-Feb-2021 DUDE C[C@@H](C(=O)NC(=O)NC)[NH+]1CCN(CC1)S(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F C23818539 RHF 6-31G(d) (6D,10F) C1 491.118772 |X|Y|Z| 52.515678 29.750887 146.107682 61.115867 13 6 7 16 10 2 1 |36.858105| |12.462553|36.858105| |8.880582|17.576258|0.500000| |7.306587|12.332315|0.248642|36.858105| |5.302320|8.086527|0.182836|15.955356|73.516695| |6.405072|7.746489|0.186537|14.082810|14.929756|53.358707| |4.450903|4.991945|0.125153|7.749181|11.780787|18.103961|36.858105| |3.920807|4.416052|0.108227|6.693891|11.955993|11.327225|16.091838|73.516695| |3.784279|4.015588|0.106612|5.347908|8.239244|11.266855|14.136904|14.984178|53.358707| |2.967231|3.105840|0.082838|3.929368|6.518395|7.056508|7.849589|12.131548|17.797936|36.858105| |7.501901|12.647131|0.254911|7.866853|13.302865|7.063681|3.925313|6.698483|4.353355|2.623513|53.358707| |5.735151|9.542507|0.218950|8.314632|17.208832|7.127991|4.093760|7.154034|4.460829|2.707753|25.575399|0.500000| |5.803601|7.587099|0.210058|5.111834|8.722157|5.297018|3.084490|5.223480|3.614930|2.232323|17.261410|0.256458|36.858105| |4.110825|4.949263|0.133448|3.949883|7.277607|4.246446|2.622581|4.589825|3.098160|1.972213|10.428358|0.196822|12.469331|36.858105| |3.929439|4.407222|0.111222|3.667626|6.818784|4.006684|2.530962|4.527832|2.972112|1.914080|9.005720|0.166713|7.688249|13.086397|53.358707| |4.317701|4.946011|0.116290|4.346630|8.392411|4.602152|2.921976|5.358561|3.329923|2.135906|10.465800|0.201176|6.584256|7.870426|17.768527|36.858105| |6.465059|7.522780|0.155415|6.049482|10.816042|6.030648|3.606814|6.464639|3.995474|2.477839|17.192222|0.261749|7.635001|6.587553|10.515968|12.498568|36.858105| |3.590264|3.644447|0.093358|3.015367|5.373914|3.466708|2.214069|3.927667|2.660647|1.729600|6.480183|0.115781|5.587634|7.148544|15.563202|7.117603|5.626228|388.023441| |3.382496|3.326653|0.082993|2.868247|5.137059|3.352450|2.184038|3.934638|2.617836|1.718494|5.667775|0.103194|4.328871|5.034555|10.522199|6.840542|5.421933|95.005628|73.516695| |4.040006|3.914758|0.102670|3.075999|5.269045|3.583654|2.243724|3.892456|2.727781|1.755016|6.602025|0.112541|6.170510|6.611591|10.309978|5.449442|5.222367|94.437343|13.653283|73.516695| |2.747519|2.839914|0.075630|2.446807|4.427207|2.876908|1.878374|3.341143|2.295389|1.515912|4.807898|0.091257|4.202941|5.629549|9.608853|4.812871|3.838566|76.833425|12.923400|13.064827|36.858105| |2.410313|2.519666|0.066779|2.252789|4.157904|2.664533|1.772765|3.195338|2.166138|1.447086|4.220368|0.082921|3.484948|4.607743|7.927259|4.442784|3.422635|49.674511|10.986019|8.753407|13.660081|36.858105| |2.075819|2.167511|0.058349|1.964801|3.622653|2.359422|1.585631|2.853413|1.959302|1.319967|3.520683|0.070085|2.900777|3.681230|5.733592|3.406963|2.764504|33.857195|7.694233|6.809708|7.996344|13.872354|36.858105| |1.988115|2.061510|0.056367|1.851807|3.373077|2.243118|1.502253|2.677464|1.873408|1.261212|3.286024|0.064953|2.771304|3.421553|4.998408|2.956230|2.506171|30.016120|6.556782|6.589423|6.926452|7.929809|13.647657|36.858105| |2.163498|2.224372|0.061319|1.954343|3.511276|2.364653|1.564715|2.761708|1.954766|1.305905|3.538536|0.068685|3.087660|3.773978|5.343867|3.058278|2.655926|33.772052|6.910413|7.921872|7.986516|6.850373|7.930147|13.846644|36.858105| |2.559082|2.618066|0.071559|2.241948|3.999173|2.677440|1.746497|3.072395|2.163378|1.430490|4.265183|0.080834|3.841646|4.816828|7.013977|3.751642|3.232685|49.846397|9.042639|11.743652|13.836824|7.875219|6.859034|7.937855|13.678156|36.858105| |1.990339|2.029838|0.056816|1.786618|3.179018|2.191999|1.453461|2.546587|1.836364|1.229993|3.135047|0.060884|2.732362|3.164449|4.276704|2.543839|2.299227|26.047163|5.482032|6.608295|5.073948|4.442836|5.016454|7.567625|12.639329|7.652708|36.858105| |1.757473|1.798396|0.050329|1.611147|2.883713|1.991311|1.334497|2.347338|1.693528|1.143217|2.750230|0.054109|2.339555|2.686349|3.646776|2.236447|2.021366|21.447003|4.699805|5.309468|4.030575|3.850329|4.630067|7.007293|8.137183|5.273725|14.478028|97.533100| |1.984053|1.979759|0.055264|1.733941|3.050872|2.146747|1.422590|2.483561|1.805697|1.209463|3.007301|0.057700|2.594028|2.894467|3.964723|2.404510|2.222533|25.015508|5.389122|6.623011|4.537047|3.878783|4.150353|5.568837|8.166650|6.566770|14.439342|20.084495|97.533100| |2.063291|2.127354|0.060547|1.858933|3.296787|2.277242|1.500463|2.611079|1.900271|1.267279|3.270941|0.063646|2.920934|3.347507|4.285306|2.536806|2.328377|24.945615|5.123254|6.562972|4.543254|3.885459|4.162777|5.592317|8.176603|6.552849|14.393418|20.084716|20.173000|97.533100| |1.842788|1.929985|0.051852|1.792465|3.336636|2.171225|1.481136|2.687996|1.835316|1.249133|3.087126|0.062521|2.459739|3.029139|4.664556|2.970224|2.431664|25.884229|6.283045|5.333670|5.039177|7.589695|12.635418|7.631850|5.055408|4.446165|3.801000|8.542899|7.333696|7.356174|36.858105| |1.686089|1.740208|0.046815|1.620378|2.990265|1.986934|1.362417|2.468486|1.700622|1.163254|2.728743|0.054909|2.157766|2.567074|3.911596|2.546855|2.150011|22.354069|5.568833|4.769147|4.166300|5.582314|8.166871|6.547886|4.530173|3.884539|3.622728|8.472559|7.232372|6.832995|14.453400|97.533100| |1.739264|1.843699|0.050048|1.726151|3.230405|2.094907|1.434139|2.600441|1.783338|1.217238|2.931117|0.060156|2.343131|2.877530|4.234814|2.716031|2.253465|22.384308|5.295294|4.762222|4.181219|5.605135|8.174792|6.526486|4.523591|3.886842|3.615275|8.435217|6.803118|7.256349|14.424332|20.166773|97.533100| |1.885990|1.982180|0.052613|1.864579|3.506633|2.251075|1.545305|2.831932|1.902288|1.298064|3.190078|0.065117|2.473120|3.039000|4.844043|3.212857|2.571473|26.027369|6.643521|5.214014|4.648566|7.045934|8.140267|5.265416|4.016945|3.851878|3.117377|6.850739|6.228993|6.240118|14.442135|20.084084|20.092678|97.533100| |17.595597|8.872091|0.221088|6.447335|8.266421|9.051795|4.599812|6.864131|5.615155|3.164722|7.522715|0.128310|4.655553|3.440815|4.412233|3.478350|4.753745|21.484035|5.080729|6.056966|2.411497|2.135562|1.872895|1.812703|1.970984|2.291449|1.843723|3.690360|4.156316|4.322294|1.676351|3.478688|3.584612|3.840621|0.500000| |17.596582|8.778829|0.207086|5.397132|7.691645|6.438819|3.556306|5.726267|4.256051|2.543911|9.516283|0.144102|6.365745|4.430853|5.758513|4.372537|6.225571|28.936009|6.624286|8.726561|3.039206|2.591584|2.218080|2.143495|2.374349|2.862546|2.186359|4.285238|4.949630|5.106248|1.937340|3.993515|4.087087|4.416891|0.305266|0.500000| |17.610473|8.718680|0.173194|6.771660|9.181530|8.406905|4.581959|7.432066|5.193516|3.039153|8.811174|0.144375|4.855344|3.746098|5.181570|4.406450|6.749596|25.105272|6.223014|6.799105|2.677572|2.386147|2.045972|1.936923|2.082694|2.452189|1.901391|3.801129|4.276987|4.370655|1.832477|3.787048|3.863554|4.266559|0.302080|0.300446|0.500000| |7.186361|7.432813|0.189238|9.384064|10.823376|26.043601|9.178692|10.969527|10.524483|4.880456|6.504358|0.127066|3.772938|2.977705|3.811917|3.130162|4.092506|17.721945|4.268409|4.689845|2.067861|1.896706|1.685006|1.615720|1.716850|1.946722|1.604462|3.271153|3.563380|3.758479|1.543144|3.195323|3.342939|3.574705|0.240008|0.144120|0.184046|0.500000| |3.822753|4.059562|0.112509|5.140339|7.715495|10.638153|9.446416|10.948596|26.050115|9.047799|4.312799|0.089485|2.690359|2.277317|2.925780|2.363094|2.828565|13.739484|3.338848|3.565366|1.674699|1.570312|1.425137|1.372264|1.439784|1.592600|1.361159|2.820741|3.014356|3.188582|1.329450|2.773186|2.914152|3.080039|0.119784|0.088425|0.103038|0.226647|0.500000| |2.712151|2.921976|0.078868|3.711137|6.417910|6.302191|6.712624|11.267465|12.269222|17.589190|3.439137|0.073758|2.166051|1.936341|2.544096|2.079678|2.369829|11.910175|2.946615|3.000076|1.482294|1.423251|1.303550|1.244693|1.283512|1.398940|1.209009|2.537207|2.661774|2.807462|1.239154|2.591505|2.731521|2.899500|0.079038|0.065391|0.076290|0.117447|0.201544|0.500000| |2.747120|2.807327|0.076071|3.384945|5.548117|5.947254|5.786999|8.878817|12.537208|17.632844|3.232349|0.067258|2.064125|1.825278|2.406390|1.945127|2.241486|11.509318|2.854224|2.942308|1.427464|1.359824|1.246562|1.197783|1.243088|1.357107|1.178356|2.468258|2.617058|2.734184|1.179430|2.482415|2.587491|2.745308|0.082848|0.066383|0.077536|0.121043|0.226119|0.299437|0.500000| |2.897866|2.981134|0.077722|3.749683|6.318510|6.508102|7.210392|12.817331|12.473850|17.659159|3.490765|0.073234|2.167249|1.934408|2.596776|2.153014|2.492229|12.314176|3.097601|3.100195|1.512843|1.450924|1.320671|1.255744|1.295325|1.419285|1.215153|2.543576|2.692404|2.800108|1.254038|2.632217|2.738976|2.947150|0.084406|0.069191|0.084742|0.123815|0.180231|0.300874|0.300883|0.500000| |6.349971|6.915821|0.190031|4.540274|7.393143|4.975387|2.903069|4.869409|3.464971|2.143999|12.329757|0.180383|17.677247|8.824692|9.285593|5.726159|6.873709|42.689630|8.125582|13.888237|4.316614|3.443972|2.866464|2.783430|3.180162|4.056409|2.845142|5.398713|6.229175|6.817200|2.401292|4.809215|5.081639|5.379467|0.140044|0.222361|0.144187|0.102149|0.071960|0.057148|0.055667|0.058023|0.500000| |5.214799|7.104728|0.235250|5.009091|8.493642|5.307648|3.081292|5.126891|3.669652|2.257572|12.370116|0.224214|17.615613|8.822534|7.617479|4.964897|5.593776|30.970752|6.214978|8.573096|3.598138|3.059490|2.640557|2.572541|2.862245|3.434041|2.607541|5.076401|5.541997|6.424261|2.271039|4.508831|4.962370|5.090431|0.124670|0.152928|0.118383|0.105632|0.077247|0.061316|0.058226|0.059987|0.299557|0.500000| |3.592995|4.110351|0.115428|3.320845|6.000578|3.717925|2.325163|4.041721|2.806256|1.802911|7.600082|0.143845|8.925748|17.637966|12.366156|5.671029|4.931203|49.285276|8.288759|12.308441|6.345540|4.880322|4.002000|3.884739|4.491750|5.900975|3.756288|6.968285|7.558697|9.223511|3.178077|6.057684|6.841101|6.913130|0.086257|0.110239|0.090543|0.073713|0.057775|0.049218|0.046821|0.048987|0.215988|0.211065|0.500000| |3.656634|4.579625|0.125245|3.931090|7.623755|4.201022|2.640230|4.673497|3.106568|1.991141|9.290626|0.205252|8.814701|17.563519|12.580937|7.093058|5.751175|38.362454|7.490246|8.592925|4.741859|4.246447|3.516922|3.232184|3.428737|4.105487|2.907395|5.709610|5.895608|6.944404|3.000110|5.659720|6.589446|6.852574|0.087055|0.104654|0.093659|0.080203|0.063246|0.054962|0.050903|0.054102|0.173320|0.215837|0.303965|0.500000| |3.822826|4.094889|0.097036|3.732421|7.112767|4.137411|2.703801|5.027310|3.112334|2.028263|7.605483|0.146593|4.918911|5.684618|12.405794|17.687508|8.919836|49.035790|14.631314|8.939945|4.736147|4.579520|3.468022|2.940169|2.982532|3.612442|2.464015|4.916126|5.292724|5.406612|3.075028|5.985882|6.175156|7.694501|0.087311|0.107852|0.112856|0.078833|0.060875|0.054686|0.051486|0.057485|0.127900|0.108769|0.126889|0.144729|0.500000| |3.825014|4.612726|0.111162|4.367464|9.063073|4.581247|2.970552|5.547376|3.361032|2.172565|9.426224|0.213380|5.819710|7.135757|12.564128|17.565029|8.822668|38.195115|9.119108|7.661694|4.197938|4.094255|3.257288|2.815032|2.848521|3.364427|2.391171|4.808678|5.017055|5.407010|2.929598|5.596165|6.176196|7.223121|0.088279|0.104111|0.107322|0.084590|0.065961|0.059560|0.054545|0.060707|0.133359|0.131729|0.144715|0.213676|0.302695|0.500000| |6.127422|7.058437|0.142679|6.838711|12.715534|6.790097|4.160900|7.738808|4.437819|2.747331|12.343305|0.229249|5.596025|4.946206|7.624372|8.815066|17.647217|31.169650|7.993253|7.241635|3.221624|2.983082|2.468204|2.234753|2.330310|2.754903|2.042075|4.102649|4.455468|4.636347|2.229497|4.477752|4.677472|5.367363|0.129720|0.149868|0.195036|0.122988|0.085018|0.072641|0.067919|0.077918|0.141568|0.126635|0.108641|0.129494|0.211378|0.213618|0.500000| |7.238473|6.825134|0.144995|5.162770|8.572200|5.567908|3.332603|5.856438|3.796476|2.361052|12.301360|0.182188|6.915978|5.798337|9.431708|8.834977|17.660791|43.547535|10.802653|10.879808|3.937959|3.401891|2.742711|2.516295|2.710878|3.354199|2.358580|4.623575|5.227418|5.335688|2.383753|4.809334|4.910557|5.610605|0.142820|0.213488|0.218946|0.110098|0.075230|0.061967|0.060158|0.066154|0.204003|0.141678|0.129823|0.133371|0.214225|0.173275|0.299269|0.500000| 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