Version2.2 2021-02-18T08:48:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@@H]2[NH2+][C@@H](CC(=N2)c3ccc(cc3)Cl)c4cccc(c4O)OC C04729885 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@@H]2[NH2+][C@@H](CC(=N2)c3ccc(cc3)Cl)c4cccc(c4O)OC C01[X(C24H24Cl1N2O2)] 153 C1 487 COc1cccc(c1O)[C@H]1[NH2+][C@H](N=C(C1)c1ccc(cc1)Cl)c1ccc(cc1)C COc1cccc(c1O)[C@H]1[NH2+][C@H](N=C(C1)c1ccc(cc1)Cl)c1ccc(cc1)C COc1cccc([C@@H]2CC(=N[C@@H]([NH2+]2)c3ccc(C)cc3)c4ccc(Cl)cc4)c1O InChIKey=LQLDRLSXCPUIGT-URXFXBBRSA-O InChI=1S/C24H23ClN2O2/c1-15-6-8-17(9-7-15)24-26-20(16-10-12-18(25)13-11-16)14-21(27-24)19-4-3-5-22(29-2)23(19)28/h3-13,21,24,27-28H,14H2,1-2H3/p+1/t21-,24-/m0/s1 InChI=1/C24H23ClN2O2/c1-15-6-8-17(9-7-15)24-26-20(16-10-12-18(25)13-11-16)14-21(27-24)19-4-3-5-22(29-2)23(19)28/h3-13,21,24,27-28H,14H2,1-2H3/p+1/t21-,24-/m0/s1/fC24H24ClN2O2/h27H/q+1 Cc1ccc(cc1)[C@@H]2[NH2+][C@@H](CC(=N2)c3ccc(cc3)Cl)c4cccc(c4O)OC C01[X(C24H24Cl1N2O2)] 153 C01 487 COc1cccc(c1O)[C@H]1[NH2+][C@H](N=C(C1)c1ccc(cc1)Cl)c1ccc(cc1)C CO[C]1[CH][CH][CH][C]([C]1O)[C@H]1[NH2][C@H](N=C(C1)[C]1[CH][CH][C]([CH][CH]1)Cl)[C]1[CH][CH][C]([CH][CH]1)C CO[C]1[CH][CH][CH][C]([C]1O)[C@@H]2CC(=N[C@@H]([NH2]2)[C]3[CH][CH][C](C)[CH][CH]3)[C]4[CH][CH][C](Cl)[CH][CH]4 InChIKey=ZOXYRIHWGOQOEP-URXFXBBRSA-N InChI=1S/C24H24ClN2O2/c1-15-6-8-17(9-7-15)24-26-20(16-10-12-18(25)13-11-16)14-21(27-24)19-4-3-5-22(29-2)23(19)28/h3-13,21,24,28H,14,27H2,1-2H3/t21-,24-/m0/s1 InChI=1/C24H24ClN2O2/c1-15-6-8-17(9-7-15)24-26-20(16-10-12-18(25)13-11-16)14-21(27-24)19-4-3-5-22(29-2)23(19)28/h3-13,21,24,28H,14,27H2,1-2H3/t21-,24-/m0/s1 2719.0831270376 -1640.7222763 1-A 17543.8705 107 380 487 |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|A|A|A| -104.90336 -20.72704 -20.70987 -15.82060 -15.68962 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 1 7 1 1 6 1 6 6 7 6 6 6 6 6 6 17 6 6 6 6 6 6 8 8 6 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 12.00000 1.00783 14.00307 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 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 11630.0628 21444.9175 31505.8511 0.99979 -0.02037 -0.00018 0.02037 0.99979 -0.00086 0.00020 0.00086 1.00000 1 0.00745 0.00404 0.00275 0.15518 0.08416 0.05728 31.42 34.68 46.31 48.26 50.80 54.61 72.47 93.44 125.84 143.00 181.91 212.52 238.45 273.99 305.42 317.32 328.45 364.87 384.80 398.90 436.22 461.26 484.51 497.48 536.66 557.34 569.23 619.12 654.27 655.33 691.20 717.71 732.42 742.30 780.22 803.81 841.02 847.88 877.55 893.31 926.40 940.25 954.76 996.82 998.47 1026.86 1103.18 1136.01 1143.76 1152.92 1176.38 1202.41 1261.14 1284.56 1295.45 1325.29 1330.26 1347.38 1371.98 1374.72 1377.29 1414.64 1465.37 1473.56 1489.99 1556.57 1569.98 1572.15 1580.32 1587.51 1595.65 1600.45 1605.49 1615.85 1666.78 1690.81 1692.84 1718.11 1728.39 1736.66 1741.53 1751.24 1764.15 1795.58 1857.63 1857.99 1865.56 1883.91 1887.42 1893.13 1901.87 1903.70 1924.36 1930.28 1950.60 1967.55 1988.00 2015.57 2077.99 2084.12 2093.68 2120.16 2133.26 2150.28 2193.99 2201.39 2241.63 2244.51 2257.55 2268.76 2288.08 2343.93 2346.85 2349.42 2352.86 2370.58 2378.28 2387.59 2401.85 2410.96 2436.06 2531.14 2549.13 2583.45 2589.58 2614.47 2620.23 2626.43 2752.78 4623.19 4644.01 4648.20 4698.01 4708.22 4711.01 4741.62 4754.84 4756.41 4805.77 4829.25 4848.52 4862.00 4874.27 4876.99 4879.55 4898.90 4903.85 4908.13 4916.46 4927.70 5247.59 5348.34 5808.24 0.469157 0.493537 0.494481 0.410890 -1640.253120 -1640.228740 -1640.227795 -1640.311387 2.803689D-04 MUNgauss RevisionA2.1 retrievium 18-Feb-2021 DUDE Cc1ccc(cc1)[C@@H]2[NH2+][C@@H](CC(=N2)c3ccc(cc3)Cl)c4cccc(c4O)OC C04729885 RHF 6-31G(d) (6D,10F) C1 407.152631 |X|Y|Z| 104.344901 77.889880 24.271591 58.212578 24 6 7 22 2 |36.858105| |12.617550|36.858105| |7.549354|13.685775|36.858105| |5.011199|7.878058|13.776287|36.858105| |4.418397|6.798765|7.931721|13.716125|36.858105| |5.012462|7.894983|6.908282|7.957826|13.722270|36.858105| |7.543521|13.703009|7.981629|6.887602|7.915387|13.766844|36.858105| |3.271605|4.416801|5.015572|7.524372|12.598426|7.605735|5.034349|36.858105| |3.037213|3.976719|4.218459|5.650604|8.912279|7.243842|4.764726|17.592017|0.500000| |2.969088|3.844273|4.241713|5.727710|7.775097|5.962996|4.330831|12.497251|0.254702|53.358707| |3.118960|4.042317|4.625935|6.259892|7.459605|5.590843|4.332655|9.122598|0.181875|25.673234|0.500000| |3.009732|3.867440|4.019248|5.065491|7.061231|6.386023|4.584379|9.135315|0.232000|25.638142|0.326661|0.500000| |2.411579|2.963565|3.246677|4.133884|5.004042|4.140232|3.248095|7.567972|0.190215|17.275099|0.254430|0.256367|36.858105| |2.307993|2.817136|3.016066|3.775278|4.706925|4.063502|3.155116|7.250289|0.215231|12.608973|0.181787|0.223262|17.593812|0.500000| |2.303324|2.799010|3.194372|4.118903|4.548237|3.594981|2.930120|6.543234|0.154444|10.713193|0.201496|0.160016|12.527948|0.247324|36.858105| |2.505252|3.099787|3.658595|4.969339|5.371351|3.970781|3.200017|8.028669|0.179272|9.440428|0.176796|0.142663|7.557139|0.188624|12.509832|36.858105| |2.908550|3.751185|4.484913|6.610846|7.764685|5.172735|3.945352|13.426259|0.258535|10.626247|0.189656|0.161176|6.718175|0.177939|7.756508|15.124322|53.358707| |2.242950|2.680543|3.162034|4.029039|4.037179|3.164349|2.689430|5.121426|0.125086|6.132151|0.120971|0.101805|4.913744|0.129518|7.382473|12.791732|10.965942|36.858105| |2.261943|2.677804|3.154422|3.918582|3.838753|3.069079|2.658442|4.542433|0.115265|5.097187|0.100174|0.088156|3.831737|0.105296|4.944506|7.643762|9.302369|13.653500|36.858105| |2.011010|2.309639|2.676837|3.154698|3.036479|2.534543|2.266533|3.420095|0.088930|4.031235|0.080457|0.071860|3.059949|0.084285|3.819327|5.056942|6.228893|7.895710|13.816686|36.858105| |1.817112|2.060275|2.367749|2.747015|2.645510|2.239548|2.019815|2.981664|0.077429|3.705022|0.074893|0.066374|2.898365|0.078767|3.683346|4.466314|5.210636|6.861747|7.975951|13.735717|36.858105| |1.804330|2.057453|2.366158|2.777030|2.699665|2.269667|2.028743|3.116943|0.079914|4.034523|0.082182|0.071396|3.275990|0.087125|4.396904|5.026513|5.432142|7.886279|6.871045|7.913059|13.787736|36.858105| |1.980052|2.306582|2.678643|3.259239|3.221492|2.632699|2.297466|3.902604|0.097600|5.110203|0.103640|0.087402|4.289755|0.111201|6.453981|7.565093|7.148855|13.695776|7.951556|6.880688|7.983182|13.762540|36.858105| |1.602664|1.775367|2.004823|2.245656|2.155333|1.879889|1.732132|2.354532|0.062156|2.970538|0.060324|0.054530|2.300250|0.062942|2.775848|3.176382|3.885655|4.225417|4.784530|7.052956|10.997752|7.063097|4.784245|448.794386| |2.194193|2.614400|2.791520|3.347553|3.870544|3.447172|2.847132|4.956766|0.129950|10.482822|0.193484|0.204061|12.568993|0.248397|7.366942|4.876472|6.014627|3.696585|2.995267|2.523287|2.464460|2.802349|3.499779|16.276631|36.858105| |1.977057|2.301125|2.479618|2.904312|3.175152|2.830414|2.432486|3.847815|0.099600|7.188648|0.147295|0.136698|7.417196|0.161959|6.385061|4.250025|5.022600|3.477197|2.796571|2.424092|2.443574|2.849102|3.515978|16.321397|13.650450|36.858105| |1.811802|2.064682|2.182788|2.474948|2.675491|2.470584|2.179189|3.089926|0.081755|5.477384|0.113269|0.110430|4.986736|0.119947|4.368139|3.251711|3.989832|2.784889|2.327868|2.069257|2.098256|2.407363|2.844485|14.418957|7.924654|13.826116|36.858105| |1.805202|2.044583|2.111884|2.357359|2.590426|2.473268|2.193126|2.933146|0.079454|5.163720|0.104610|0.110435|4.424703|0.111815|3.653225|2.868526|3.659867|2.448426|2.102281|1.871975|1.872004|2.098172|2.439511|13.007695|6.823118|7.912164|13.696891|36.858105| |1.963045|2.250907|2.290662|2.571199|2.921286|2.846441|2.477373|3.334767|0.092234|6.037271|0.117537|0.137499|5.032270|0.130768|3.803311|3.032941|3.984918|2.516949|2.179046|1.913683|1.878974|2.076859|2.430706|12.971344|7.860172|6.853896|7.954565|13.811122|36.858105| |2.181212|2.572556|2.646957|3.072580|3.625358|3.452387|2.876308|4.380188|0.121309|8.704862|0.158228|0.204608|7.678926|0.194560|4.960359|3.813345|5.037603|3.004782|2.556950|2.189541|2.120134|2.347372|2.820779|14.332980|13.775123|7.976131|6.930118|7.960987|13.663527|36.858105| |2.369303|2.833040|2.836816|3.289392|4.095774|4.103530|3.307291|4.926506|0.145469|9.358382|0.156787|0.259584|6.948552|0.200083|4.472124|3.750202|5.273507|2.925785|2.562147|2.175940|2.062269|2.230955|2.655863|13.964869|8.080310|5.254845|4.637817|5.242313|7.996701|14.020238|73.516695| |1.924274|2.177801|2.162446|2.374717|2.709354|2.745258|2.429255|2.992383|0.084713|5.133975|0.099318|0.120843|3.992732|0.108801|3.107156|2.615863|3.533445|2.205599|1.958058|1.733554|1.690143|1.836856|2.111743|11.813713|5.302730|4.623965|5.186559|7.816043|14.144856|8.287723|12.936172|73.516695| |1.725155|1.911235|1.891950|2.039740|2.270361|2.307141|2.098144|2.453176|0.069099|4.038761|0.079901|0.091868|3.125387|0.085208|2.579571|2.212625|2.973325|1.918646|1.721757|1.548899|1.522614|1.649807|1.864304|10.799962|3.964593|3.768138|4.464041|6.614466|7.975103|5.265761|8.411596|23.982877|36.858105| |17.543855|8.876147|6.358120|4.485334|3.979678|4.431076|6.201888|3.033500|0.079470|3.666931|0.077366|0.075188|2.234296|0.060111|2.160312|2.382704|3.765365|2.172935|2.235283|2.006950|1.800419|1.764846|1.915299|12.848864|2.020316|1.828991|1.676624|1.665759|1.803762|2.000198|3.858754|3.146179|1.594840|0.500000| |17.587505|8.840127|5.616399|4.184116|3.951790|4.714218|7.131803|3.024189|0.079640|3.831582|0.081370|0.081153|2.304138|0.061643|2.162602|2.306585|3.604991|2.057611|2.058466|1.838231|1.674509|1.671323|1.832677|11.923332|2.132722|1.918090|1.777966|1.794822|1.964197|2.160496|4.208550|3.473502|1.759948|0.302040|0.500000| |17.580264|8.844485|7.039887|4.687945|3.954827|4.209318|5.667886|3.022828|0.076793|3.827669|0.083803|0.078264|2.313626|0.060763|2.241243|2.417438|3.741832|2.188393|2.193973|1.968811|1.797143|1.791459|1.956795|12.788061|2.128915|1.948014|1.792880|1.775352|1.906553|2.098755|3.974975|3.301749|1.677293|0.302157|0.301498|0.500000| |7.006568|8.911097|17.714350|8.960839|5.651417|4.970140|5.662496|4.091767|0.097079|4.887203|0.109980|0.093737|2.882851|0.074145|2.921381|3.329847|5.312301|3.000829|3.026007|2.634290|2.350698|2.335022|2.595922|16.180794|2.525118|2.302305|2.044766|1.963789|2.093407|2.376767|4.431637|3.506886|1.749794|0.172320|0.142331|0.209583|0.500000| |4.094736|5.627120|8.943633|17.729872|8.896407|5.650063|4.961014|6.940780|0.142665|7.442783|0.170290|0.127417|4.211363|0.104773|4.543042|5.785648|10.068093|4.806797|4.629398|3.652075|3.162558|3.208985|3.815574|20.266808|3.367057|2.996932|2.519752|2.345272|2.505540|2.982265|5.487020|4.046534|1.967406|0.105066|0.096463|0.111286|0.216948|0.500000| |4.094473|5.634179|4.967273|5.643280|8.882398|17.675298|8.950499|7.047327|0.218870|7.963754|0.142306|0.188556|4.224655|0.120473|3.506624|3.757319|6.473475|2.992828|2.886259|2.399867|2.134764|2.170839|2.514151|14.461034|3.557125|2.858573|2.513243|2.563359|3.022870|3.700727|8.293089|5.284566|2.465957|0.103394|0.112180|0.097106|0.107764|0.123905|0.500000| |6.987174|8.909218|5.660115|4.959801|5.644195|8.950761|17.718651|4.112498|0.113297|5.022204|0.101156|0.111386|2.885913|0.079100|2.581784|2.762564|4.500040|2.362484|2.342403|2.031520|1.825939|1.831548|2.051383|12.744384|2.600561|2.236645|2.040000|2.084704|2.365242|2.692696|5.560186|4.217716|2.070198|0.165108|0.215108|0.144044|0.124227|0.107666|0.217210|0.500000| |2.303460|2.771655|3.210918|4.069892|4.232361|3.362352|2.827429|5.472600|0.126018|9.270069|0.203894|0.143561|8.814723|0.173824|17.542092|8.925180|8.498199|6.474854|4.463692|3.596839|3.579720|4.375980|6.307682|21.979689|6.851408|6.817475|4.631626|3.723667|3.723100|4.639150|7.168868|5.358599|2.542078|0.059579|0.059890|0.063280|0.083193|0.127905|0.089091|0.069116|0.500000| |2.043739|2.427943|2.719480|3.371755|3.682723|3.050249|2.541814|5.010129|0.128352|7.733093|0.144753|0.127880|8.949953|0.219080|17.616926|8.889109|8.037294|6.978576|4.724991|3.812468|3.818767|4.722919|6.940018|23.167169|6.568031|6.272250|4.383055|3.600651|3.647371|4.569269|7.192476|5.301850|2.515920|0.053777|0.053683|0.055305|0.070083|0.102174|0.084241|0.063415|0.303501|0.500000| |2.472788|2.970342|3.500796|4.407231|4.369261|3.460779|2.967175|5.079512|0.130682|5.289280|0.102261|0.092335|3.785517|0.106071|4.560616|7.109176|10.512256|8.916459|17.770496|8.963909|5.668670|4.955127|5.657167|31.687969|2.927391|2.662805|2.233079|2.052854|2.162862|2.554107|4.669921|3.496907|1.722376|0.068453|0.062095|0.065680|0.091677|0.141626|0.089765|0.072015|0.112700|0.117226|0.500000| |1.975943|2.241278|2.570270|2.953825|2.830526|2.412522|2.190150|3.089384|0.081706|3.608380|0.071922|0.065505|2.685543|0.074764|3.206082|4.118169|5.391273|5.624918|8.925119|17.754775|8.917788|5.642114|4.958954|53.888832|2.248353|2.150317|1.864507|1.709004|1.754434|1.990848|3.557417|2.859768|1.445617|0.055476|0.050120|0.053594|0.070742|0.093092|0.063504|0.054905|0.084141|0.088359|0.215480|0.500000| |1.662638|1.872948|2.131026|2.454130|2.387139|2.042830|1.845308|2.716802|0.070193|3.614777|0.074187|0.064921|2.956238|0.078373|3.851508|4.092018|4.531139|5.622539|4.954066|5.638711|8.929303|17.756568|8.905263|53.906096|2.625468|2.742254|2.359958|2.044739|1.993084|2.213168|3.696067|3.133598|1.599641|0.045110|0.043037|0.046098|0.058765|0.077641|0.054543|0.046661|0.109383|0.117005|0.107613|0.124214|0.500000| |1.921392|2.231514|2.567589|3.101572|3.099408|2.560169|2.234633|3.772105|0.094163|5.275933|0.108370|0.090250|4.654536|0.116629|7.331141|6.909577|6.500138|8.845255|5.633211|4.958522|5.693690|9.030242|17.742527|31.815871|3.934552|4.142984|3.279140|2.723282|2.658317|3.071701|4.978653|4.026525|1.997966|0.051157|0.049776|0.052964|0.068946|0.099263|0.068372|0.055683|0.215112|0.235584|0.123840|0.107670|0.217898|0.500000| |1.934080|2.245725|2.465657|2.906319|3.091614|2.693557|2.331369|3.750646|0.095284|6.638202|0.139399|0.120149|6.785563|0.148179|7.238728|4.624026|5.184403|3.900947|3.041005|2.647281|2.723272|3.277155|4.130102|17.971592|8.853803|17.761374|8.996108|5.650920|4.945880|5.654495|7.519876|6.522532|3.119492|0.049991|0.051618|0.053267|0.064392|0.085632|0.074298|0.059120|0.237292|0.207829|0.078473|0.064283|0.088346|0.142850|0.500000| |1.682891|1.894172|2.009461|2.252167|2.383654|2.200608|1.972214|2.704645|0.071380|4.595784|0.096409|0.091498|4.060411|0.099493|3.823854|2.935203|3.577533|2.604009|2.190917|1.981213|2.039444|2.353701|2.729679|14.191157|5.641682|8.955497|17.743429|8.932434|5.664293|4.983658|6.536488|7.428848|3.865426|0.043454|0.045804|0.046586|0.052968|0.064302|0.061646|0.051427|0.115258|0.108923|0.057865|0.049655|0.065222|0.088132|0.217444|0.500000| |1.674371|1.867970|1.915303|2.102138|2.280947|2.205109|1.991479|2.525601|0.068756|4.278820|0.087351|0.091564|3.542385|0.091531|3.043869|2.474034|3.180164|2.161747|1.884461|1.700581|1.708121|1.901789|2.170283|12.038996|4.929736|5.647624|8.920358|17.763479|8.918622|5.648221|7.504255|12.372250|7.280648|0.043043|0.046488|0.045911|0.049877|0.058026|0.063384|0.053111|0.086605|0.084094|0.051148|0.043431|0.051921|0.066805|0.124652|0.216268|0.500000| |2.262303|2.649658|2.598548|2.924417|3.563410|3.712773|3.101755|4.056726|0.120692|7.081397|0.125631|0.187062|5.165303|0.149847|3.660957|3.162217|4.459870|2.555263|2.279795|1.968069|1.871928|2.009697|2.347238|12.864902|6.048149|4.443030|4.216614|5.066758|7.972679|10.024250|35.532454|16.080930|5.538694|0.057664|0.063685|0.059253|0.063900|0.075818|0.118509|0.083721|0.093745|0.094302|0.065033|0.050754|0.052437|0.068468|0.100868|0.094936|0.118310|0.500000| 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