Version2.1 2021-01-15T09:35:53Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1NC(=O)CNC(=O)N2CCC3=c4cc(ccc4=[NH+][C@H]3C2)Cl)OC(F)(F)F C63295968 RHF 6-31G(d) (6D,7F) c1cc(ccc1NC(=O)CNC(=O)N2CCC3=c4cc(ccc4=[NH+][C@H]3C2)Cl)OC(F)(F)F C01[X(C21H19Cl1F3N4O3)] 147 C1 522 O=C(Nc1ccc(cc1)OC(F)(F)F)CNC(=O)N1CCC2=c3c(=[NH+][C@H]2C1)ccc(c3)Cl O=C(Nc1ccc(cc1)OC(F)(F)F)CNC(=O)N1CCC2=c3c(=[NH+][C@H]2C1)ccc(c3)Cl FC(F)(F)Oc1ccc(NC(=O)CNC(=O)N2CCC3=C4C=C(Cl)C=CC4=[NH+][C@H]3C2)cc1 InChIKey=LLYCEJXOJKHSNS-SFHVURJKSA-O InChI=1S/C21H18ClF3N4O3/c22-12-1-6-17-16(9-12)15-7-8-29(11-18(15)28-17)20(31)26-10-19(30)27-13-2-4-14(5-3-13)32-21(23,24)25/h1-6,9,18H,7-8,10-11H2,(H,26,31)(H,27,30)/p+1/t18-/m0/s1 InChI=1/C21H18ClF3N4O3/c22-12-1-6-17-16(9-12)15-7-8-29(11-18(15)28-17)20(31)26-10-19(30)27-13-2-4-14(5-3-13)32-21(23,24)25/h1-6,9,18H,7-8,10-11H2,(H,26,31)(H,27,30)/p+1/t18-/m0/s1/fC21H19ClF3N4O3/h26-28H/q+1 c1cc(ccc1NC(=O)CNC(=O)N2CCC3=c4cc(ccc4=[NH+][C@H]3C2)Cl)OC(F)(F)F C01[X(C21H19Cl1F3N4O3)] 147 C01 522 O=C(Nc1ccc(cc1)OC(F)(F)F)CNC(=O)N1CCC2=c3c(=[NH+][C@H]2C1)ccc(c3)Cl O=C(N[C]1[CH][CH][C]([CH][CH]1)OC(F)(F)F)CNC(=O)N1CCC2=[C]3[C]([NH][C@H]2C1)[CH]=[CH][C](=[CH]3)Cl FC(F)(F)O[C]1[CH][CH][C]([CH][CH]1)NC(=O)CNC(=O)N2CCC3=C4C=C(Cl)C=C[C]4N[C@H]3C2 InChIKey=HAXLTIAWQBOONU-SFHVURJKSA-N InChI=1S/C21H19ClF3N4O3/c22-12-1-6-17-16(9-12)15-7-8-29(11-18(15)28-17)20(31)26-10-19(30)27-13-2-4-14(5-3-13)32-21(23,24)25/h1-6,9,18,28H,7-8,10-11H2,(H,26,31)(H,27,30)/t18-/m0/s1 InChI=1/C21H19ClF3N4O3/c22-12-1-6-17-16(9-12)15-7-8-29(11-18(15)28-17)20(31)26-10-19(30)27-13-2-4-14(5-3-13)32-21(23,24)25/h1-6,9,18,28H,7-8,10-11H2,(H,26,31)(H,27,30)/t18-/m0/s1/f/h26-27H 3079.4208839871 -2006.3373178 1-A 36140.9472 120 402 522 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12.00000 12.00000 14.00307 1.00783 12.00000 1.00783 12.00000 34.96885 15.99491 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 4912.8035 66765.4187 70152.9068 1.00000 -0.00100 -0.00005 0.00100 0.99990 -0.01442 0.00006 0.01442 0.99990 1 0.01763 0.00130 0.00123 0.36735 0.02703 0.02573 8.85 13.55 33.87 43.07 47.41 64.85 68.19 87.50 100.28 117.61 141.70 153.32 174.19 221.53 226.14 245.78 270.45 303.01 325.70 421.31 436.77 469.45 492.25 515.93 524.18 574.61 585.56 604.09 610.35 632.81 640.49 669.62 706.47 732.66 753.36 769.55 794.53 806.66 826.15 837.70 859.73 870.56 887.39 914.02 951.14 967.75 972.24 983.63 999.76 1024.37 1063.82 1097.53 1119.57 1129.00 1160.96 1183.28 1198.55 1256.10 1262.26 1289.47 1325.64 1332.38 1341.03 1383.58 1400.83 1401.72 1446.22 1460.34 1474.95 1521.02 1536.63 1546.88 1548.95 1591.09 1602.74 1608.10 1613.40 1630.95 1643.41 1679.42 1694.92 1723.87 1737.65 1782.09 1801.88 1828.16 1836.90 1847.16 1868.23 1897.40 1916.41 1962.51 1969.13 1977.59 1988.16 1995.77 2006.38 2020.76 2037.23 2058.04 2063.51 2088.06 2094.02 2099.34 2116.99 2130.26 2171.85 2191.83 2207.13 2243.26 2259.47 2270.14 2285.49 2319.88 2349.82 2363.98 2372.85 2383.82 2434.49 2444.20 2495.08 2507.24 2532.96 2601.60 2623.05 2655.30 2767.55 2815.95 4640.18 4651.64 4682.12 4694.28 4700.88 4715.05 4743.35 4831.42 4832.88 4842.57 4895.02 4898.48 4904.98 4915.35 4917.02 4989.83 5542.18 5552.92 5557.48 0.419094 0.445039 0.445983 0.355767 -2005.918224 -2005.892279 -2005.891335 -2005.981551 3.025859D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2021 DUDE c1cc(ccc1NC(=O)CNC(=O)N2CCC3=c4cc(ccc4=[NH+][C@H]3C2)Cl)OC(F)(F)F C63295968 RHF 6-31G(d) (6D,10F) C1 467.109778 |X|Y|Z| 47.665481 23.794182 182.489415 59.152188 24 6 7 20 4 |36.858105| |13.797629|36.858105| |8.001356|13.804034|36.858105| |6.905689|7.944365|13.825340|36.858105| |7.926665|6.846724|7.950425|13.750584|36.858105| |13.700401|7.912344|6.896785|7.951790|13.716722|36.858105| |7.973222|5.190021|4.561629|5.121912|7.707013|13.453479|53.358707| |5.167542|3.897431|3.685415|4.314665|6.275704|7.634630|19.235113|36.858105| |4.428024|3.589943|3.610773|4.474094|6.537881|6.471881|11.426318|15.864003|73.516695| |4.007227|3.136870|2.910204|3.228120|4.201590|5.022692|10.759951|12.484591|14.276413|36.858105| |3.173890|2.624307|2.521234|2.834474|3.568762|3.899098|7.172021|7.944846|13.022519|13.207594|53.358707| |2.659028|2.250371|2.155303|2.369388|2.862479|3.108123|5.407500|5.189763|8.628766|7.879203|19.275252|36.858105| |2.577483|2.178474|2.052051|2.208051|2.627202|2.919167|5.059400|4.512834|7.141386|6.932707|11.545334|15.818977|73.516695| |2.288999|1.990114|1.941917|2.144330|2.533941|2.651133|4.369754|4.061409|7.306275|5.196243|11.161135|13.632270|14.956890|53.358707| |2.206597|1.943874|1.925915|2.148523|2.521791|2.569143|4.118671|3.812415|7.241640|4.442316|9.049330|7.653018|9.663609|17.858956|36.858105| |2.053226|1.821073|1.792149|1.967661|2.271333|2.336816|3.697951|3.272613|6.005213|3.797971|6.911638|5.820440|8.468331|10.452711|12.258239|36.858105| |1.846873|1.647547|1.610172|1.742519|1.984317|2.059951|3.238146|2.782500|4.979018|3.283139|5.664183|5.161053|8.329390|9.287119|7.711465|12.784469|36.858105| |1.634477|1.477180|1.448704|1.557094|1.745271|1.798972|2.770514|2.323879|4.172274|2.661260|4.371858|3.801803|6.391413|6.429723|5.238834|7.326597|14.023904|36.858105| |1.516325|1.385593|1.368738|1.470220|1.629785|1.661139|2.513446|2.083240|3.783907|2.310967|3.709616|3.061962|5.112419|4.990942|4.249289|5.720239|7.429310|13.224582|36.858105| |1.374356|1.264832|1.249276|1.332972|1.463489|1.490791|2.234535|1.825558|3.301111|2.009521|3.149652|2.582695|4.411130|4.097845|3.326939|4.104524|5.146361|7.991950|14.218478|36.858105| |1.324159|1.217828|1.196982|1.270222|1.392685|1.427776|2.144558|1.741434|3.117296|1.935891|3.003449|2.504410|4.387318|3.931642|3.026520|3.567826|4.649359|6.886569|7.840540|13.151606|36.858105| |1.389806|1.269777|1.241243|1.316073|1.451557|1.499958|2.275708|1.855009|3.290762|2.101190|3.276022|2.811892|5.021276|4.437456|3.269778|3.795732|5.298222|7.669976|6.607500|7.730679|14.088148|36.858105| |1.549293|1.401779|1.367181|1.457791|1.626379|1.688387|2.598764|2.152334|3.810908|2.489052|3.989840|3.546496|6.282795|5.806505|4.236782|5.113587|8.450805|13.231813|7.638185|6.829247|8.063547|13.426768|36.858105| |1.657159|1.485860|1.439424|1.533649|1.724696|1.809591|2.825638|2.354106|4.110392|2.803923|4.525938|4.246185|7.832297|6.925739|4.554512|5.139860|8.303154|8.437961|5.288641|4.661018|5.253195|7.707496|14.484947|53.358707| |1.606120|1.442207|1.391690|1.473879|1.650610|1.739808|2.709830|2.230482|3.859491|2.658085|4.175068|3.887209|7.480893|6.020753|3.832808|4.117628|5.840785|5.919067|4.232060|3.954501|4.640353|6.806781|9.272795|25.995986|0.500000| |1.884457|1.668053|1.613449|1.734099|1.981818|2.090261|3.333193|2.853671|4.970585|3.516507|6.007024|6.093830|10.811845|10.653959|6.513159|7.421857|12.754466|8.192218|5.076689|4.106762|4.148493|5.192485|8.366240|17.922820|0.244045|36.858105| |1.996998|1.751444|1.675536|1.788716|2.053190|2.203149|3.562411|3.026235|5.123910|3.857203|6.388471|6.593113|13.042995|9.573218|5.652242|6.504926|8.863713|6.217649|4.289766|3.567744|3.607021|4.398806|6.340102|12.391034|0.208052|17.563111|0.500000| |1.994327|1.757387|1.708639|1.856103|2.142945|2.246521|3.614112|3.177871|5.613032|3.958603|7.171858|7.943858|12.811173|17.971029|7.861211|6.458467|7.724038|5.563290|4.012866|3.356724|3.365818|4.021296|5.553967|10.232363|0.177573|12.274868|0.245863|36.858105| |1.260897|1.172178|1.164342|1.239503|1.346215|1.360070|2.008898|1.622852|2.952136|1.747769|2.689584|2.140658|3.647240|3.312326|2.706626|3.214232|3.635780|4.755583|7.102560|11.031070|7.013645|4.762901|4.221449|4.459981|0.081097|3.017249|0.075685|2.610663|448.794386| |5.227590|7.980206|13.768481|7.980042|5.209624|4.596014|4.664716|2.915136|5.155279|2.403466|2.908804|1.866734|3.176076|2.325846|1.702992|1.597040|1.447493|1.316554|1.253425|1.152189|1.105282|1.141119|1.246515|1.775829|0.035128|1.446432|0.041521|1.524118|8.688605|73.516695| |4.294322|5.965034|8.144462|5.962349|4.282356|3.845246|4.088994|2.612257|4.644454|2.193874|2.692672|1.741476|2.963959|2.187422|1.618202|1.537342|1.393023|1.274101|1.221832|1.125310|1.075935|1.105048|1.202558|1.701931|0.033602|1.380901|0.039621|1.439927|8.539827|25.329553|36.858105| |4.453145|6.168690|6.860531|4.980135|3.929111|3.784561|4.096217|2.578164|4.480870|2.198503|2.673578|1.736624|2.980660|2.167418|1.598914|1.536094|1.396090|1.277288|1.223902|1.127797|1.079386|1.109311|1.206935|1.708895|0.033772|1.385696|0.040024|1.431686|8.552953|15.383080|14.457142|97.533100| |3.408143|4.458886|5.544954|4.456059|3.400789|3.094544|3.429756|2.237737|3.994495|1.921093|2.387284|1.564993|2.674698|1.983120|1.466176|1.395831|1.275037|1.174716|1.130843|1.047596|1.004128|1.029250|1.113415|1.571614|0.031117|1.265102|0.036167|1.318034|7.987678|15.839109|14.611626|20.129800|97.533100| |3.939794|4.978140|6.856513|6.158909|4.441990|3.785233|4.077190|2.673505|4.872266|2.224412|2.772121|1.782443|3.000395|2.256957|1.692805|1.609902|1.445114|1.321330|1.273670|1.169195|1.110730|1.135819|1.237536|1.742438|0.034222|1.417924|0.040513|1.476742|8.901487|15.381799|14.460993|20.208518|20.130951|97.533100| 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|5.642558|4.947373|5.666136|8.942714|17.833522|8.900442|9.502550|6.843538|15.007550|4.430365|5.359403|3.089979|4.906125|3.771407|2.799002|2.467954|2.123342|1.856257|1.733269|1.546632|1.463969|1.523865|1.715766|2.471847|0.047974|2.102753|0.059916|2.301620|11.397501|7.501511|3.630643|7.466960|6.739041|8.769314|0.123909|0.107476|0.215267|0.500000| |7.683486|4.938012|4.102053|4.292600|5.742241|9.326994|26.038991|9.524774|10.878366|7.748729|6.733588|3.922493|6.840356|4.234529|2.870030|2.627806|2.347206|2.013467|1.816361|1.622231|1.568577|1.673710|1.909046|2.846182|0.056138|2.455051|0.074068|2.628810|11.670398|5.643804|2.811640|6.486454|5.369092|6.187872|0.236007|0.116631|0.098025|0.142990|0.500000| |3.887997|3.058072|2.804081|3.051711|3.873854|4.670177|9.508972|8.877181|11.169703|17.556206|12.363847|7.098846|12.579452|6.509824|3.904200|3.336436|3.020122|2.492693|2.157891|1.903262|1.861303|2.037426|2.392915|3.720028|0.073452|3.350866|0.101978|3.855975|13.289996|4.151674|2.109022|4.744835|4.194039|4.738255|0.111877|0.075851|0.075580|0.110897|0.206019|0.500000| |3.984927|3.107052|2.821376|3.044945|3.854672|4.732561|9.789974|8.831079|10.865842|17.586888|12.433881|6.828115|11.883711|6.342150|4.089391|3.762445|3.288466|2.675048|2.325041|2.023307|1.949491|2.114931|2.502557|3.826669|0.074100|3.511022|0.110881|3.721564|14.126922|4.164870|2.168341|4.980516|4.265217|4.932487|0.116287|0.077251|0.075039|0.108968|0.219775|0.302703|0.500000| 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|1.941222|1.743727|1.733157|1.907086|2.175413|2.201276|3.402746|2.963194|5.551421|3.277093|5.691667|4.474312|6.697093|7.602273|8.710778|17.600253|8.896556|6.815744|6.290577|4.368063|3.584170|3.616540|4.601069|5.867569|0.098137|5.472049|0.134859|4.906497|28.342440|2.766322|1.509060|3.385018|3.091723|3.582738|0.053116|0.044706|0.051504|0.065868|0.066619|0.080330|0.090170|0.118164|0.208470|0.214510|0.301593|0.500000| |1.550621|1.420345|1.410419|1.521852|1.686022|1.705841|2.567464|2.132920|3.916149|2.328681|3.742614|3.000788|4.911363|4.848285|4.345512|5.993782|6.548180|8.695631|17.759950|9.037995|5.579273|4.815815|5.491710|5.829886|0.098029|4.420998|0.107283|3.676942|53.562314|2.296208|1.263709|2.845169|2.627086|2.982335|0.042776|0.037015|0.041392|0.050027|0.051158|0.059657|0.065046|0.076241|0.105936|0.123542|0.139114|0.207325|0.500000| 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