Version2.0 2020-08-08T07:11:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc(cc1)[C@H](CNC(=O)C(=O)Nc2cccc(c2C)Cl)[NH+](C)C C10079846 RHF 6-31G(d) (6D,7F) CCOc1ccc(cc1)[C@H](CNC(=O)C(=O)Nc2cccc(c2C)Cl)[NH+](C)C C01[X(C21H27Cl1N3O3)] 159 C1 478 CCOc1ccc(cc1)[C@@H]([NH+](C)C)CNC(=O)C(=O)Nc1cccc(c1C)Cl CCOc1ccc(cc1)[C@@H]([NH+](C)C)CNC(=O)C(=O)Nc1cccc(c1C)Cl CCOc1ccc(cc1)[C@H](CNC(=O)C(=O)Nc2cccc(Cl)c2C)[NH+](C)C InChIKey=DLDXTCISNKXYCH-IBGZPJMESA-O InChI=1S/C21H26ClN3O3/c1-5-28-16-11-9-15(10-12-16)19(25(3)4)13-23-20(26)21(27)24-18-8-6-7-17(22)14(18)2/h6-12,19H,5,13H2,1-4H3,(H,23,26)(H,24,27)/p+1/t19-/m0/s1 InChI=1/C21H26ClN3O3/c1-5-28-16-11-9-15(10-12-16)19(25(3)4)13-23-20(26)21(27)24-18-8-6-7-17(22)14(18)2/h6-12,19H,5,13H2,1-4H3,(H,23,26)(H,24,27)/p+1/t19-/m0/s1/fC21H27ClN3O3/h23-25H/q+1 CCOc1ccc(cc1)[C@H](CNC(=O)C(=O)Nc2cccc(c2C)Cl)[NH+](C)C C01[X(C21H27Cl1N3O3)] 159 C01 478 CCOc1ccc(cc1)[C@@H]([NH+](C)C)CNC(=O)C(=O)Nc1cccc(c1C)Cl CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]([NH](C)C)C[NH][C](=O)[C]([NH][C]1[CH][CH][CH][C]([C]1C)Cl)=O CCO[C]1[CH][CH][C]([CH][CH]1)[C@H](CNC(=O)C(=O)N[C]2[CH][CH][CH][C](Cl)[C]2C)[NH](C)C InChIKey=CDYZVXXQNGXAKS-IBGZPJMESA-N InChI=1S/C21H27ClN3O3/c1-5-28-16-11-9-15(10-12-16)19(25(3)4)13-23-20(26)21(27)24-18-8-6-7-17(22)14(18)2/h6-12,19,25H,5,13H2,1-4H3,(H,23,26)(H,24,27)/t19-/m0/s1 InChI=1/C21H27ClN3O3/c1-5-28-16-11-9-15(10-12-16)19(25(3)4)13-23-20(26)21(27)24-18-8-6-7-17(22)14(18)2/h6-12,19,25H,5,13H2,1-4H3,(H,23,26)(H,24,27)/t19-/m0/s1/f/h23-24H 2659.7289765533 -1658.1984383 1-A 19916.9722 107 371 478 |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| -104.88134 -20.69068 -20.66323 -20.64349 -15.85456 -15.71631 -15.69873 -11.47622 -11.46440 -11.44751 -11.43925 -11.43451 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|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|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|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|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| 0.00764 0.00850 0.01983 0.03933 0.06986 0.08171 0.08572 0.11092 0.11656 0.12307 0.13141 0.13510 0.14496 0.14920 0.15718 0.16393 0.17333 0.17443 0.18264 0.18373 0.19301 0.19573 0.20400 0.21262 0.21508 0.21798 0.22231 0.22493 0.22697 0.23167 0.24093 0.24838 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0.6523 0.6878 0.4434 0.4061 0.1354 0.5509 0.0227 0.7607 0.8567 0.5061 0.7139 0.0274 0.8388 0.8566 0.4816 0.3499 0.7249 0.6671 0.7120 0.5197 0.8172 0.8159 0.6729 0.8301 0.3798 0.3707 0.3946 0.3409 0.3794 0.2267 0.3661 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 55 6 6 8 6 6 6 6 6 6 6 1 6 7 6 8 6 8 7 6 6 6 6 6 6 6 17 7 1 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 1.00783 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 7426.4746 29838.4336 35539.5671 0.99999 -0.00493 -0.00067 0.00493 0.99997 -0.00537 0.00070 0.00537 0.99999 1 0.01166 0.00290 0.00244 0.24301 0.06048 0.05078 10.73 14.26 34.40 52.77 60.16 70.01 74.91 89.69 99.77 133.01 138.57 171.86 174.40 182.44 237.85 263.74 278.69 311.37 321.33 342.82 361.79 371.22 392.55 400.07 426.51 463.13 474.01 490.92 516.50 564.03 585.85 609.65 616.42 669.63 685.80 695.35 761.56 774.19 782.95 798.44 806.53 852.19 875.66 892.09 907.66 917.21 937.25 1000.69 1012.64 1034.70 1137.38 1144.59 1162.90 1243.12 1271.58 1289.12 1293.64 1297.53 1303.57 1327.84 1346.82 1357.01 1383.83 1414.67 1449.96 1459.06 1493.79 1540.63 1547.87 1580.02 1587.81 1593.94 1606.79 1609.73 1646.49 1662.10 1669.55 1677.77 1709.54 1724.22 1764.82 1765.67 1784.33 1813.26 1820.08 1844.37 1867.74 1874.76 1879.22 1883.15 1905.31 1924.70 1962.20 1973.13 2017.57 2035.60 2062.70 2071.69 2084.80 2100.70 2149.32 2182.12 2226.69 2238.65 2250.36 2260.56 2272.41 2280.01 2285.49 2299.68 2315.58 2328.73 2333.65 2340.88 2342.06 2357.44 2360.09 2363.91 2371.27 2372.57 2373.39 2400.86 2407.17 2447.67 2458.45 2530.98 2539.42 2571.81 2602.36 2604.20 2793.49 2839.68 4598.14 4627.10 4640.38 4682.92 4691.23 4699.69 4705.19 4710.68 4741.07 4757.37 4763.50 4792.34 4804.92 4828.09 4833.89 4838.45 4843.37 4867.81 4871.27 4886.34 4903.71 4908.87 4919.86 4963.45 5335.31 5557.05 5559.57 0.496463 0.523297 0.524241 0.433741 -1657.701975 -1657.675142 -1657.674197 -1657.764698 3.035418D-04 MUNgauss RevisionA2.0 retrievium 08-Aug-2020 DUDE CCOc1ccc(cc1)[C@H](CNC(=O)C(=O)Nc2cccc(c2C)Cl)[NH+](C)C C10079846 RHF 6-31G(d) (6D,10F) C1 404.174095 |X|Y|Z| 124.292343 61.966186 25.066177 57.795729 18 6 7 16 2 |36.858105| |12.586214|36.858105| |8.058390|13.437476|73.516695| |5.240042|7.958278|25.478093|36.858105| |4.096139|5.233409|14.650103|13.636052|36.858105| |3.205138|3.972649|9.459466|7.921971|13.860780|36.858105| |2.967394|3.759569|8.200585|6.795059|7.893876|13.646779|36.858105| |3.334876|4.488129|9.280679|7.934150|6.907421|7.986788|13.728025|36.858105| |4.389473|6.658355|14.038964|13.690309|7.922419|6.877023|7.865525|13.747999|36.858105| |2.403182|2.905755|6.005074|4.415673|5.023824|7.558765|12.608672|7.516908|4.994213|36.858105| |2.262476|2.668148|5.577724|3.977796|4.801509|7.341726|8.899493|5.579536|4.175632|17.638820|0.500000| |2.217553|2.653342|5.280373|3.722432|3.984605|5.247809|7.473388|6.103959|4.310865|12.351349|0.248223|36.858105| |2.240741|2.647597|5.323390|3.690300|4.044723|5.179414|6.341943|5.214030|4.047377|7.818538|0.201226|13.260037|53.358707| |2.031753|2.335040|4.711561|3.160978|3.582621|4.514008|4.922333|3.985012|3.289815|6.076966|0.186178|7.901181|19.366999|36.858105| |1.876771|2.134900|4.299772|2.856805|3.270648|4.153174|4.468295|3.565000|2.950651|5.916631|0.200596|6.911693|11.539572|15.829154|73.516695| 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|8.839535|17.563775|16.513046|7.096957|4.792610|3.815636|3.743484|4.598182|6.755829|2.921782|0.073748|2.755534|3.788755|2.421155|3.877005|2.354371|4.578065|2.793819|1.892107|1.976642|1.783916|1.591196|1.548486|1.663985|1.576020|10.906116|3.586067|0.077951|2.209914|2.545210|0.212220|0.212444|0.173333|0.300351|0.500000| |4.129462|4.859462|13.531017|8.947822|17.749005|8.913592|5.617802|4.972532|5.654632|4.091040|0.113938|3.359655|4.750843|3.239208|5.336794|3.068825|5.592452|3.703193|2.430258|2.480916|2.171051|1.932302|1.911926|2.104641|2.000090|13.257037|4.661583|0.092076|2.742307|3.609753|0.116499|0.093446|0.115838|0.119930|0.120703|0.500000| |2.816898|3.326261|7.650791|5.648255|9.004740|17.700358|8.875150|5.658886|4.952904|7.007318|0.226057|4.927693|6.839877|4.778720|8.157581|4.042288|6.789795|4.798608|2.930450|2.818670|2.377619|2.142096|2.195021|2.518462|2.467174|15.096351|6.938272|0.124018|3.886233|5.317918|0.078024|0.068409|0.077725|0.088262|0.088719|0.216028|0.500000| 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|2.386698|2.839011|5.664801|3.904681|4.140430|4.995207|5.929827|5.324006|4.307357|6.195527|0.155349|8.914275|26.004618|9.495050|10.893713|7.738503|15.220522|6.874661|3.885540|3.707535|2.941547|2.567219|2.630449|3.125235|2.987356|17.374591|5.808248|0.113885|3.768854|3.419563|0.067092|0.061089|0.061890|0.074892|0.084730|0.099036|0.129242|0.143040|0.104857|0.183611|0.226072|0.500000| |1.720065|1.901206|3.793511|2.414691|2.740182|3.207055|3.193743|2.714537|2.407216|3.636910|0.115100|4.034292|7.005636|8.002082|15.258352|9.682645|10.909753|26.025609|9.168730|5.786360|4.286340|4.044978|4.832442|7.389317|7.802844|29.475404|4.026765|0.073846|2.957379|2.668308|0.049050|0.044296|0.046259|0.050449|0.054146|0.073225|0.098554|0.072020|0.060250|0.115018|0.094290|0.127425|0.500000| 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