Version2.2 2021-02-10T10:50:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[C@@H](C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1)NC(=O)c3ccc(cc3)F C64046757 RHF 6-31G(d) (6D,7F) CC(C)[C@@H](C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1)NC(=O)c3ccc(cc3)F C01[X(C21H22F1N4O3)] 147 C1 479 Fc1ccc(cc1)C(=O)N[C@H](C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1)C(C)C Fc1ccc(cc1)C(=O)N[C@H](C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1)C(C)C CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)C2=C3C=CC=CC3=[NH+]C2 InChIKey=RSZWRVZAJKBWIW-SFHVURJKSA-O InChI=1S/C21H21FN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-10,12,18H,11H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/p+1/t18-/m0/s1 InChI=1/C21H21FN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-10,12,18H,11H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/p+1/t18-/m0/s1/fC21H22FN4O3/h23-26H/q+1 CC(C)[C@@H](C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1)NC(=O)c3ccc(cc3)F C01[X(C21H22F1N4O3)] 147 C01 479 Fc1ccc(cc1)C(=O)N[C@H](C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1)C(C)C F[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C@H](C(=O)NNC(=O)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)C(C)C CC(C)[C@H](NC(=O)[C]1[CH][CH][C](F)[CH][CH]1)C(=O)NNC(=O)C2=C3C=CC=C[C]3NC2 InChIKey=FLPKYWBNEVAYKZ-SFHVURJKSA-N InChI=1S/C21H22FN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-10,12,18,23H,11H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t18-/m0/s1 InChI=1/C21H22FN4O3/c1-12(2)18(24-19(27)13-7-9-14(22)10-8-13)21(29)26-25-20(28)16-11-23-17-6-4-3-5-15(16)17/h3-10,12,18,23H,11H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t18-/m0/s1/f/h24-26H 2616.8426698175 -1349.6693671 1-A 18144.3558 104 375 479 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.37975 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1791.08 1815.61 1838.56 1844.47 1875.72 1889.89 1894.94 1896.05 1915.31 1918.10 2007.77 2020.55 2047.21 2072.23 2076.54 2101.19 2150.50 2153.55 2176.04 2206.68 2248.95 2252.44 2266.75 2271.28 2279.85 2285.25 2293.15 2349.34 2360.62 2374.23 2382.41 2396.91 2411.17 2412.16 2456.68 2483.92 2527.61 2565.80 2566.21 2609.99 2670.68 2748.91 2840.66 2896.31 4608.07 4616.20 4622.59 4641.15 4694.09 4699.79 4711.60 4715.39 4723.44 4766.59 4871.01 4881.27 4895.11 4906.33 4906.60 4913.79 4920.10 4963.63 5511.26 5553.70 5561.90 5617.34 0.441379 0.466699 0.467643 0.380872 -1349.227988 -1349.202668 -1349.201724 -1349.288495 2.910314D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE CC(C)[C@@H](C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1)NC(=O)c3ccc(cc3)F C64046757 RHF 6-31G(d) (6D,10F) C1 397.167594 |X|Y|Z| 120.910594 53.772108 25.165397 54.694258 22 6 7 18 4 |36.858105| |12.429586|36.858105| |7.536808|12.420479|36.858105| |7.536872|12.314744|7.357833|36.858105| |7.254669|8.922466|5.466149|17.600973|0.500000| |4.920458|7.499198|6.012789|12.484532|0.249564|36.858105| |4.128715|6.017620|5.901959|7.886058|0.163867|15.921283|73.516695| |4.172157|5.614385|4.438218|7.793567|0.215636|13.832865|15.128035|53.358707| |3.238587|4.136211|3.618782|5.160179|0.139337|8.198688|13.059629|18.903846|53.358707| |2.961678|3.750860|3.431558|4.211070|0.111827|6.069165|10.706848|11.087159|19.066873|36.858105| |3.077494|3.879177|3.521463|4.061516|0.108940|5.410584|9.181451|9.460102|11.424995|16.041834|73.516695| |2.448520|2.998251|2.886548|3.311243|0.087247|4.468920|8.609654|7.090958|10.720337|12.615705|14.507418|36.858105| |2.160348|2.573875|2.511636|2.739154|0.072965|3.464430|6.565082|5.347190|7.084504|7.512255|11.701930|14.155414|36.858105| |2.073903|2.425586|2.351826|2.503596|0.067638|3.039247|5.568298|4.710065|5.779544|5.931000|11.149123|7.426584|13.145011|36.858105| |1.821048|2.087857|2.051043|2.134853|0.057775|2.516348|4.631904|3.791764|4.481707|4.205552|7.776885|5.152572|7.970759|14.227285|36.858105| |1.673743|1.910614|1.902085|1.970977|0.053027|2.315714|4.340180|3.414170|4.040802|3.621433|6.336132|4.662941|6.881430|7.838113|13.126811|36.858105| |1.703344|1.960041|1.963293|2.054595|0.054846|2.449967|4.683177|3.576840|4.326337|3.813889|6.318709|5.297719|7.618963|6.566557|7.687180|14.061277|36.858105| |1.919741|2.253187|2.243667|2.404879|0.063751|2.970989|5.762964|4.389042|5.590106|5.109805|7.928595|8.435578|13.084560|7.591894|6.817016|8.096236|13.464438|36.858105| |1.969199|2.326556|2.330170|2.541176|0.066706|3.189439|6.365477|4.611139|5.964932|5.061169|7.383793|8.305824|8.432633|5.279925|4.663046|5.271013|7.731349|14.545181|53.358707| |1.831151|2.138005|2.161127|2.331970|0.061203|2.860066|5.720419|4.044548|5.029712|4.055455|6.092678|5.839477|5.909733|4.223629|3.953009|4.649816|6.825867|9.293994|25.987663|0.500000| |2.282239|2.766850|2.729955|3.123885|0.081203|4.162455|8.498816|6.106870|8.639614|7.127173|9.180985|12.699627|8.191806|5.062826|4.103990|4.155240|5.193654|8.353017|17.918588|0.244320|36.858105| |6.174666|7.640826|6.298368|13.197821|0.258832|7.826808|11.675860|7.365195|5.646156|3.425108|5.726669|2.883394|2.417790|2.190275|1.906500|1.797569|1.894290|2.196327|3.217547|0.061539|2.863111|53.358707| |4.428418|5.071504|4.400685|7.913273|0.200031|6.526131|10.190179|6.924072|5.622487|3.295097|5.331268|2.848112|2.375318|2.123889|1.857515|1.770822|1.884973|2.190861|3.262132|0.062965|2.916247|19.062706|36.858105| |3.936753|4.544783|3.822437|7.154445|0.204018|6.880597|10.163243|8.197254|6.652910|3.673240|5.787445|3.131949|2.568553|2.276633|1.973066|1.874681|2.000703|2.349286|3.510533|0.067221|3.197300|11.636663|15.766286|73.516695| |3.601660|3.868410|3.641580|5.056745|0.130611|4.435246|7.599660|4.997896|4.369431|2.682756|4.374894|2.423710|2.071282|1.860120|1.657343|1.602807|1.711966|1.958984|2.930512|0.057693|2.543122|10.633818|12.782564|14.309082|36.858105| |2.881780|3.097491|2.950498|3.921729|0.104443|3.747742|6.595368|4.469935|4.113611|2.531353|4.069402|2.353186|2.020175|1.800365|1.615941|1.580754|1.702839|1.943779|2.942928|0.058678|2.532538|7.070595|7.716584|12.025915|13.685899|36.858105| |2.482533|2.604734|2.544970|3.112872|0.083217|2.976772|5.326232|3.616761|3.395877|2.156324|3.508645|2.044220|1.790736|1.609362|1.463776|1.443369|1.552831|1.746664|2.633497|0.053165|2.207657|5.369006|5.077861|8.083965|7.904532|13.799899|36.858105| |2.502236|2.562677|2.551097|2.952465|0.078324|2.736352|4.897601|3.287989|3.051820|1.974501|3.265964|1.865351|1.651853|1.501050|1.371903|1.349853|1.441944|1.607959|2.397836|0.048371|1.987849|5.139696|4.493051|6.821262|6.925861|8.029264|13.798544|36.858105| |2.916045|2.932491|2.940844|3.331449|0.087171|2.952185|5.232826|3.462305|3.135821|2.034356|3.402616|1.891703|1.673008|1.529726|1.392464|1.359272|1.442795|1.610695|2.381967|0.047642|1.984213|6.060799|5.019095|7.112334|7.901843|6.859083|7.878525|13.811206|36.858105| |3.626908|3.695006|3.621939|4.387707|0.112569|3.702196|6.428030|4.191495|3.678590|2.342375|3.909331|2.130904|1.857321|1.692244|1.522645|1.473384|1.562240|1.763235|2.606888|0.051556|2.213182|8.923491|7.522505|9.389299|13.689022|7.933325|6.858265|8.027262|13.779933|36.858105| |2.160390|2.191939|2.203142|2.455390|0.065596|2.305774|4.149695|2.820532|2.655851|1.746764|2.906633|1.670345|1.498582|1.369845|1.263536|1.249869|1.333037|1.471107|2.184957|0.044395|1.781524|4.089501|3.425416|5.410019|4.678095|5.327888|8.188322|14.414161|8.193008|5.326767|97.533100| |17.567277|8.813775|6.962158|5.485549|0.145845|4.078254|6.371167|4.857258|3.925219|2.728064|5.141716|2.288432|2.056386|2.003104|1.773970|1.626610|1.642082|1.831184|2.530941|0.048118|2.121354|6.369191|3.568462|5.741055|3.036315|2.500629|2.204932|2.242565|2.593243|3.111872|4.437401|0.500000| |17.556478|8.743342|5.475055|6.908081|0.219928|4.658901|6.731234|5.773502|4.431282|2.943495|5.453932|2.411542|2.132482|2.061824|1.808289|1.653638|1.675276|1.884905|2.618858|0.049598|2.228207|7.514819|4.272515|7.073059|3.442468|2.808535|2.413141|2.403186|2.752676|3.384702|4.684734|0.301922|0.500000| |17.559589|8.744020|6.756951|6.763262|0.177207|4.449504|6.873667|5.046273|4.022464|2.674665|4.829387|2.266263|2.002060|1.905510|1.688585|1.570871|1.609676|1.808094|2.549592|0.048850|2.161291|9.162028|4.769194|7.144439|4.036091|3.128513|2.711018|2.793686|3.365248|4.275186|5.377850|0.301977|0.301633|0.500000| |8.937389|17.520073|8.935465|9.011517|0.215691|7.247946|10.206162|8.328775|6.086642|4.216579|8.178083|3.246710|2.800569|2.685809|2.281224|2.049145|2.077332|2.391973|3.300463|0.061133|2.880856|7.683808|4.223099|7.189513|3.282339|2.742032|2.329691|2.268076|2.532806|3.090143|4.429616|0.213991|0.214376|0.173576|0.500000| |5.469360|8.710064|17.610547|6.773780|0.138624|6.703372|13.311328|6.480703|5.471399|3.879151|6.966723|3.286473|2.818319|2.589372|2.238965|2.083751|2.171830|2.515397|3.586046|0.067500|3.127028|7.930531|4.320303|6.830053|3.575672|2.970992|2.553696|2.518618|2.838266|3.448030|4.903418|0.140975|0.122149|0.139238|0.209594|0.500000| |6.859505|8.852793|17.568835|5.433119|0.123795|4.684882|8.197053|5.137399|4.325534|3.123929|5.874009|2.663721|2.378530|2.276625|2.005397|1.850633|1.887213|2.125239|2.956047|0.056041|2.488053|6.403139|3.541863|5.629509|3.041310|2.534672|2.237157|2.261546|2.586006|3.077706|4.479606|0.208007|0.141154|0.165538|0.218851|0.301536|0.500000| |6.902350|8.716236|17.527276|6.463204|0.137233|5.118178|9.155456|5.214769|4.352596|2.984306|5.321407|2.586553|2.264571|2.109745|1.864722|1.753005|1.820580|2.065258|2.950424|0.056606|2.515647|9.097542|4.615466|6.771172|4.011476|3.164029|2.756579|2.830878|3.366689|4.200115|5.462596|0.174911|0.139782|0.202276|0.173420|0.301209|0.303987|0.500000| |4.160086|5.176354|3.950137|7.300694|0.241130|9.298493|11.009349|26.026047|12.985551|6.225186|9.959631|4.355050|3.444538|3.116060|2.559223|2.310265|2.400545|2.882330|4.093580|0.074407|3.838955|7.147803|5.159941|11.525320|3.699686|3.325367|2.679817|2.425242|2.545966|3.081765|4.676982|0.097591|0.123549|0.103279|0.153623|0.112304|0.094885|0.097366|0.500000| |3.001389|3.772063|3.415510|4.812171|0.127272|7.467461|13.339468|13.035382|25.991575|9.390888|10.871574|7.535296|4.943919|3.870982|3.099176|2.899815|3.202607|4.189601|6.504766|0.113487|7.426019|5.673653|4.367179|9.370547|3.440902|3.327082|2.717969|2.396111|2.424607|2.831812|4.670731|0.074112|0.082942|0.078118|0.108275|0.106294|0.082576|0.086273|0.208974|0.500000| |2.226189|2.604683|2.481130|2.655905|0.072433|3.200312|5.701027|5.073541|6.050746|6.340430|13.640259|6.584325|8.729160|17.790630|8.986859|5.566017|4.796534|5.481859|5.839114|0.098092|4.427692|3.097313|2.181137|4.159718|1.889392|1.809336|1.610148|1.507315|1.547113|1.722443|3.085509|0.059905|0.061913|0.056104|0.081847|0.075137|0.067132|0.061091|0.093614|0.107705|0.500000| |1.743460|1.972705|1.933477|1.991222|0.054242|2.298338|4.177175|3.450980|3.955103|3.610868|6.902387|4.110607|5.631967|9.064840|17.756893|8.767178|5.581808|4.929139|5.026962|0.090001|3.355395|2.420417|1.724943|3.241853|1.545064|1.502095|1.367184|1.288713|1.311531|1.430151|2.680000|0.047553|0.048264|0.044828|0.060078|0.057962|0.053067|0.048878|0.065549|0.075442|0.214302|0.500000| |1.537714|1.734240|1.732457|1.776942|0.047950|2.050661|3.825357|2.994680|3.463190|3.013371|5.332230|3.691945|4.958073|5.649131|8.788756|17.722614|9.098898|5.711795|5.723775|0.108600|3.399687|2.223796|1.610464|3.014510|1.471398|1.454374|1.338770|1.257653|1.264949|1.362173|2.635749|0.041725|0.042229|0.040243|0.051430|0.052304|0.047121|0.044639|0.056895|0.069274|0.123703|0.215917|0.500000| |1.583681|1.807191|1.822721|1.896357|0.050582|2.232461|4.284693|3.209456|3.813772|3.230990|5.334509|4.296384|5.474730|4.793983|5.508853|8.940668|17.756347|8.755586|9.236684|0.192762|4.538797|2.415949|1.777827|3.337988|1.636217|1.640860|1.510017|1.402986|1.395797|1.498665|2.935999|0.042442|0.043189|0.041899|0.052634|0.055816|0.048676|0.047444|0.060322|0.079773|0.104903|0.123075|0.216664|0.500000| |2.416533|2.981074|3.025522|3.369483|0.084976|4.567504|10.106402|6.207125|8.205412|6.408668|8.608569|8.866071|6.221066|4.289142|3.567336|3.606357|4.384400|6.307840|12.323828|0.205426|17.540420|4.266916|3.162763|6.017948|2.764223|2.728531|2.368953|2.139172|2.145924|2.405794|4.287889|0.062232|0.064478|0.063965|0.084828|0.098844|0.075613|0.077722|0.105920|0.200065|0.107832|0.083235|0.084246|0.110308|0.500000| |2.239094|2.676894|2.588816|3.110507|0.082301|4.096326|8.067366|6.146187|8.773190|6.252736|8.088443|8.806329|6.206603|4.275227|3.562843|3.609780|4.398030|6.328880|12.415709|0.206823|17.547203|3.944507|3.052582|6.123034|2.667081|2.714778|2.349182|2.078098|2.047543|2.279734|4.178093|0.057265|0.061360|0.059373|0.076474|0.080792|0.065064|0.067121|0.110951|0.230996|0.107250|0.083100|0.084342|0.110788|0.299634|0.500000| |5.975567|7.227042|7.160380|9.059457|0.183156|6.349052|10.718792|6.100663|4.939151|3.125341|5.283333|2.699796|2.296249|2.086472|1.833347|1.739584|1.834530|2.110545|3.092649|0.059619|2.708921|26.100221|9.380651|11.003957|7.318887|4.887573|3.903360|3.905795|4.807160|7.145788|7.014806|0.131460|0.138813|0.191930|0.145438|0.180191|0.144238|0.243073|0.117683|0.101906|0.059864|0.047597|0.044107|0.048004|0.083579|0.075097|0.500000| |2.748920|3.007797|2.820811|3.881795|0.105167|3.907049|6.847503|4.815468|4.533488|2.730175|4.309499|2.550745|2.166870|1.911078|1.707718|1.673388|1.813585|2.087494|3.190841|0.063555|2.778996|6.562504|7.229812|13.510667|8.944794|17.759718|8.932668|5.684260|4.948272|5.654789|9.625273|0.066395|0.075460|0.080724|0.075581|0.080088|0.067558|0.081719|0.100273|0.104415|0.053150|0.043866|0.042589|0.048484|0.082332|0.084756|0.121229|0.500000| |2.195363|2.305738|2.255513|2.720938|0.073442|2.667569|4.800379|3.320047|3.186470|2.038906|3.307561|1.962685|1.731693|1.554784|1.422897|1.412738|1.524919|1.706648|2.581468|0.052563|2.139859|4.488557|4.125066|6.962618|5.614489|8.860333|17.748954|8.956757|5.636785|4.947252|16.751899|0.054776|0.059724|0.065616|0.058275|0.063368|0.055756|0.066915|0.068421|0.071236|0.042974|0.036907|0.036505|0.041436|0.063240|0.063786|0.090047|0.212712|0.500000| 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