Version2.1 2020-08-16T06:27:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCC[NH+](CC(=O)N)CC(=O)Nc1ccccc1C(=O)Nc2ccccc2 C52703596 RHF 6-31G(d) (6D,7F) CCCC[NH+](CC(=O)N)CC(=O)Nc1ccccc1C(=O)Nc2ccccc2 C01[X(C21H27N4O3)] 159 C1 474 CCCC[NH+](CC(=O)N)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 CCCC[NH+](CC(=O)N)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 CCCC[NH+](CC(N)=O)CC(=O)Nc1ccccc1C(=O)Nc2ccccc2 InChIKey=RIQIASQUUHZRHZ-UHFFFAOYSA-O InChI=1S/C21H26N4O3/c1-2-3-13-25(14-19(22)26)15-20(27)24-18-12-8-7-11-17(18)21(28)23-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H2,22,26)(H,23,28)(H,24,27)/p+1 InChI=1/C21H26N4O3/c1-2-3-13-25(14-19(22)26)15-20(27)24-18-12-8-7-11-17(18)21(28)23-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H2,22,26)(H,23,28)(H,24,27)/p+1/fC21H27N4O3/h23-25H,22H2/q+1 CCCC[NH+](CC(=O)N)CC(=O)Nc1ccccc1C(=O)Nc2ccccc2 C01[X(C21H27N4O3)] 159 C01 474 CCCC[NH+](CC(=O)N)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 CCCC[NH](C[C]([NH][C]1[CH][CH][CH][CH][C]1C(=O)N[C]1[CH][CH][CH][CH][CH]1)=O)C[C]([NH2])=O CCCC[NH](CC(N)=O)CC(=O)N[C]1[CH][CH][CH][CH][C]1C(=O)N[C]2[CH][CH][CH][CH][CH]2 InChIKey=PIWSRYNBPLCLBO-UHFFFAOYSA-N InChI=1S/C21H27N4O3/c1-2-3-13-25(14-19(22)26)15-20(27)24-18-12-8-7-11-17(18)21(28)23-16-9-5-4-6-10-16/h4-12,25H,2-3,13-15H2,1H3,(H2,22,26)(H,23,28)(H,24,27) InChI=1/C21H27N4O3/c1-2-3-13-25(14-19(22)26)15-20(27)24-18-12-8-7-11-17(18)21(28)23-16-9-5-4-6-10-16/h4-12,25H,2-3,13-15H2,1H3,(H2,22,26)(H,23,28)(H,24,27)/f/h23-24H,22H2 2505.7029100964 -1253.2152257 1-A 16831.9387 102 372 474 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.67901 -20.66866 -20.62892 -15.83832 -15.72746 -15.71401 -15.68888 -11.50859 -11.49527 -11.45850 -11.45132 -11.43969 -11.42597 -11.39497 -11.35939 -11.35340 -11.34588 -11.33914 -11.33505 -11.33197 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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|A| 0.00552 0.03067 0.05020 0.06906 0.07653 0.07913 0.08674 0.08907 0.10791 0.12077 0.12509 0.13570 0.15036 0.15150 0.15229 0.15495 0.16429 0.16705 0.16929 0.18356 0.19758 0.19928 0.21083 0.21657 0.22107 0.22707 0.23424 0.23615 0.23753 0.24284 0.24960 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2.50952 2.51457 2.52336 2.53023 2.54311 2.54772 2.56943 2.57686 2.58231 2.59218 2.60182 2.60936 2.61956 2.62706 2.64080 2.64453 2.66004 2.66711 2.68277 2.71371 2.71851 2.72910 2.78996 2.79248 2.82783 2.84421 2.84837 2.85110 2.85901 2.86684 2.87337 2.88910 2.90313 2.91215 2.92196 2.94874 2.95781 2.97953 2.98454 3.00156 3.02313 3.03312 3.04061 3.04111 3.05037 3.06419 3.07042 3.11414 3.13980 3.14609 3.15473 3.22036 3.25009 3.25786 3.29359 3.30778 3.34550 3.36277 3.44822 3.55723 3.63815 3.76373 3.78760 4.11608 4.31503 4.34538 4.40402 4.42123 4.43881 4.44368 4.46186 4.46368 4.47864 4.48617 4.50878 4.51555 4.55394 4.59260 4.60964 4.66988 4.68617 4.69258 4.70673 4.72499 4.73308 4.77277 4.84146 4.86703 4.90280 5.08384 5.13052 10.60718 9.9867 -6.1023 1.7072 11.8273 |XX|YY|ZZ|XY|XZ|YZ| -66.9514 -105.9156 -161.2048 -32.9834 19.2794 -2.2747 |XX|YY|ZZ|XY|XZ|YZ| 44.4059 5.4417 -49.8475 -32.9834 19.2794 -2.2747 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 208.2242 -120.1938 9.8319 98.5660 -138.4650 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23642.9290 28655.0597 0.99996 0.00425 0.00805 -0.00421 0.99998 -0.00450 -0.00806 0.00447 0.99996 1 0.01123 0.00366 0.00302 0.23401 0.07633 0.06298 11.65 27.21 36.78 47.01 59.94 70.97 75.42 86.86 92.62 98.70 133.01 144.55 166.20 179.75 233.09 252.18 282.95 312.29 336.97 371.76 376.16 384.31 430.23 452.08 469.98 497.64 509.76 585.51 605.82 619.90 653.33 656.47 703.25 737.08 760.31 764.86 796.23 810.84 834.06 863.44 925.30 934.51 948.68 975.74 995.78 1012.36 1063.63 1105.55 1121.39 1143.75 1173.05 1196.63 1221.84 1243.40 1245.40 1269.54 1294.11 1319.86 1337.78 1359.29 1388.35 1414.60 1436.73 1450.48 1479.41 1490.92 1493.25 1531.18 1569.91 1579.95 1582.26 1582.85 1607.55 1623.84 1627.55 1628.22 1639.94 1663.33 1682.25 1696.18 1707.83 1723.17 1741.78 1753.30 1760.27 1781.34 1816.89 1874.55 1876.13 1898.75 1910.28 1913.89 1945.62 1962.01 1967.39 2020.04 2029.36 2048.35 2067.49 2079.16 2092.94 2100.90 2117.79 2131.67 2184.35 2202.00 2239.85 2257.52 2262.96 2313.36 2314.50 2326.33 2335.44 2344.26 2351.70 2353.40 2362.97 2364.44 2368.80 2372.13 2384.47 2407.47 2472.43 2514.89 2584.65 2594.43 2596.06 2597.17 2615.95 2730.44 2799.52 2843.82 4607.01 4616.75 4622.90 4648.78 4683.43 4708.41 4714.38 4716.76 4722.63 4732.79 4801.19 4812.13 4825.80 4830.97 4848.74 4862.14 4865.58 4875.34 4886.06 4898.30 4936.10 4974.43 5180.59 5341.70 5493.12 5599.08 5676.44 0.501124 0.527025 0.527969 0.439523 -1252.714101 -1252.688201 -1252.687256 -1252.775702 2.966493D-04 MUNgauss RevisionA2.0 retrievium 16-Aug-2020 DUDE CCCC[NH+](CC(=O)N)CC(=O)Nc1ccccc1C(=O)Nc2ccccc2 C52703596 RHF 6-31G(d) (6D,10F) C1 383.208316 |X|Y|Z| 59.783433 29.793499 111.221035 58.294793 14 6 7 13 1 |36.858105| |12.468439|36.858105| |7.498796|12.425064|36.858105| |4.900582|7.558346|12.499745|36.858105| |3.765734|4.917284|7.562758|12.601868|53.358707| |3.810346|4.737079|7.444375|9.238658|25.529449|0.500000| |3.403757|4.185581|5.961335|7.638423|17.465392|0.260114|36.858105| 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|17.556131|8.776751|6.798928|4.528317|4.971810|0.106901|3.237102|2.848000|5.095477|3.379843|2.979447|3.011387|6.181166|3.456204|2.332374|2.481833|2.193445|1.907308|1.837683|1.992071|1.842916|3.395087|2.235664|1.509431|1.477165|1.356148|1.279705|1.300541|1.406654|0.301958|0.301327|0.500000| |8.855796|17.523584|8.838391|6.936112|6.232083|0.116664|4.120126|3.199979|5.324406|3.805385|3.655689|3.348823|6.274653|3.844624|2.463726|2.474785|2.140774|1.907426|1.902425|2.119999|2.026616|3.880747|2.419262|1.652642|1.658426|1.522320|1.410704|1.407206|1.513029|0.213323|0.210724|0.172952|0.500000| |8.861046|17.533670|8.852363|6.974540|6.265750|0.123856|3.746782|3.040697|5.325659|3.525176|3.830723|3.837887|7.594984|4.355895|2.844321|2.967333|2.536350|2.195569|2.144595|2.378472|2.198853|4.142217|2.595324|1.737424|1.721995|1.559836|1.444391|1.453642|1.582572|0.213451|0.172945|0.210954|0.303441|0.500000| |6.872695|8.835864|17.541727|8.918368|9.488477|0.223931|5.284321|4.390002|8.044106|4.723302|4.870492|4.843666|10.662895|4.977385|3.143696|3.261186|2.702220|2.310485|2.269125|2.564333|2.366025|4.422007|2.795663|1.863475|1.808795|1.635924|1.534266|1.567136|1.718136|0.140629|0.168707|0.204037|0.173482|0.212119|0.500000| |6.909447|8.862000|17.534474|8.796130|9.335640|0.187711|6.508608|4.909370|8.030770|5.467695|4.509914|3.944942|7.683732|4.241612|2.645468|2.633241|2.234620|1.978606|1.984692|2.244417|2.151267|4.099568|2.574871|1.757270|1.732780|1.590477|1.492086|1.507447|1.627921|0.141073|0.204924|0.169902|0.211817|0.173877|0.302466|0.500000| |4.505738|6.802375|8.732819|17.601254|12.361085|0.181764|7.377572|4.687393|7.397611|5.207702|6.595490|5.003671|8.499307|5.410361|3.159938|2.976708|2.461961|2.209291|2.281410|2.667540|2.619117|5.230616|3.035900|2.069810|2.088935|1.890591|1.727421|1.716520|1.861717|0.108151|0.118681|0.110797|0.204669|0.170631|0.173116|0.208131|0.500000| |4.565342|6.907875|8.886568|17.682455|12.394296|0.212121|5.659043|4.205921|7.376168|4.534290|7.612767|7.170538|13.041895|7.095253|4.074938|3.955903|3.115787|2.684777|2.721884|3.218935|2.996877|5.856829|3.380613|2.226892|2.202032|1.949297|1.778786|1.791970|1.983246|0.109354|0.111708|0.120735|0.171160|0.209600|0.215186|0.173503|0.301438|0.500000| |3.864621|4.706897|6.829136|7.485312|12.353485|0.210082|17.635289|8.885534|11.309521|9.353040|5.649837|4.202141|7.397017|4.551765|2.721581|2.565619|2.165491|1.967230|2.035944|2.356426|2.353162|4.604114|2.820217|1.959309|1.946069|1.796615|1.683582|1.691636|1.816122|0.090283|0.113354|0.099681|0.130656|0.110898|0.157866|0.239652|0.209020|0.147625|0.500000| |3.049326|3.753929|4.889446|6.522089|12.330788|0.182507|17.615314|8.728375|10.826951|9.602143|7.371491|4.681583|7.408771|5.245350|3.002811|2.694369|2.255443|2.087974|2.222878|2.640241|2.741229|5.580226|3.244639|2.279938|2.299500|2.113666|1.951980|1.939304|2.081749|0.074552|0.085932|0.079492|0.106967|0.095264|0.118660|0.143609|0.200352|0.143036|0.301765|0.500000| |2.508637|2.801411|3.465907|3.765665|6.432955|0.122670|7.313576|9.255597|10.764282|26.064647|4.092489|3.198136|5.402465|3.783709|2.332383|2.148197|1.867452|1.754054|1.851164|2.125785|2.212793|4.318487|2.750999|1.980923|1.970991|1.870168|1.788066|1.794373|1.885069|0.061949|0.073623|0.066921|0.078432|0.070498|0.090206|0.108895|0.106873|0.088676|0.192134|0.204219|0.500000| |2.318391|2.530573|3.136138|3.321401|5.819249|0.120703|5.694724|9.474145|13.534144|25.990641|3.851480|3.199827|5.507644|3.807332|2.389442|2.212750|1.932376|1.815509|1.911004|2.184197|2.256839|4.301516|2.842095|2.037684|1.979885|1.875311|1.824405|1.867923|1.974124|0.057230|0.067380|0.063647|0.068730|0.064790|0.086100|0.096030|0.089380|0.080972|0.143602|0.144396|0.309805|0.500000| |2.671389|3.235482|4.140043|5.601543|12.328510|0.216039|7.525318|7.063904|12.732753|7.029902|17.643534|8.881595|11.288647|9.530670|4.692483|3.850833|3.041242|2.800944|3.082562|3.942861|4.125618|8.582642|4.601998|3.088194|2.989644|2.612649|2.392250|2.440979|2.743765|0.066035|0.072108|0.073203|0.086594|0.088447|0.113148|0.109042|0.142539|0.148737|0.147585|0.207854|0.126900|0.123786|0.500000| |2.943283|3.778644|4.647728|7.302448|12.314267|0.183900|6.591612|4.986583|8.394641|5.387893|17.617168|8.710566|10.857158|9.712525|4.699979|3.896783|3.061473|2.800548|3.059057|3.889735|4.004477|8.695709|4.340590|2.899079|2.921429|2.536438|2.259027|2.248574|2.505650|0.073549|0.077597|0.078574|0.103952|0.106236|0.119333|0.115729|0.200503|0.210869|0.142761|0.200533|0.105220|0.094513|0.300169|0.500000| |2.333783|2.795951|3.235131|4.166117|6.630345|0.126998|3.898669|3.626295|6.815573|4.129915|7.720092|9.457839|10.778060|25.843739|9.403905|5.805337|4.315979|4.089643|4.918348|7.621833|8.038148|18.615703|7.114789|4.236294|4.019740|3.199607|2.798125|2.868764|3.419157|0.059669|0.061023|0.064715|0.074656|0.081642|0.090540|0.081078|0.107604|0.130167|0.090742|0.110374|0.078535|0.077793|0.203762|0.215483|0.500000| |2.693543|3.091802|3.452750|3.834794|5.379289|0.119213|3.053177|2.911789|5.813604|3.305714|4.481594|6.957439|14.765213|9.667730|8.933060|17.821029|8.938830|5.650216|4.970324|5.623655|4.085635|6.812395|4.525809|2.702573|2.473841|2.106652|1.955972|2.063932|2.406866|0.068790|0.067647|0.079533|0.076738|0.095384|0.107581|0.082537|0.090751|0.127001|0.077375|0.078793|0.062236|0.063922|0.109564|0.112037|0.145245|0.500000| |2.094886|2.288843|2.427594|2.584056|3.575575|0.077362|2.201960|2.153851|4.221070|2.563613|2.900200|3.776058|7.198029|5.673390|5.657020|8.964874|17.729237|8.923745|5.668718|4.940026|3.553584|5.561065|4.278954|2.546435|2.293490|1.970368|1.857824|1.985816|2.318667|0.055192|0.053303|0.061844|0.058232|0.069819|0.073687|0.060350|0.064498|0.081332|0.057062|0.058162|0.048885|0.050620|0.075281|0.076012|0.098790|0.216729|0.500000| |1.696078|1.852720|1.960047|2.126872|2.998285|0.063152|1.915650|1.894493|3.654031|2.311184|2.500092|3.062273|5.373455|4.917693|4.936317|5.635099|8.901307|17.741622|8.928712|5.621145|4.098674|5.971164|5.325859|3.068990|2.683063|2.270922|2.148735|2.334088|2.789185|0.045081|0.043943|0.048996|0.048467|0.055449|0.057667|0.049867|0.054848|0.065422|0.049299|0.051897|0.044414|0.045996|0.067251|0.067272|0.092678|0.124191|0.214196|0.500000| |1.632239|1.814359|1.948966|2.187096|3.166952|0.065181|2.050372|2.033087|3.878889|2.497330|2.766559|3.287965|5.358081|5.697962|5.636741|4.964522|5.684278|8.986592|17.736918|8.914397|7.028764|8.826375|10.009667|4.959348|4.049451|3.193914|2.948070|3.252754|4.171893|0.043178|0.042740|0.046342|0.048267|0.053588|0.056161|0.050049|0.057398|0.066629|0.051779|0.056784|0.048110|0.049609|0.076521|0.075815|0.115986|0.107859|0.124740|0.216947|0.500000| |1.579300|1.758668|1.928799|2.187591|3.291675|0.067404|2.186717|2.224281|4.247712|2.763314|2.935634|3.330328|5.247316|5.753348|5.010706|4.028231|4.038757|5.022908|7.522621|7.600109|9.500441|10.917050|26.090366|9.275579|5.816774|4.315204|4.071397|4.861399|7.447429|0.041438|0.041920|0.044561|0.047122|0.050925|0.055175|0.050353|0.057872|0.064951|0.054351|0.061216|0.052948|0.055378|0.085428|0.079712|0.124892|0.092608|0.092708|0.122934|0.250187|0.500000| |1.562520|1.773485|1.917127|2.245863|3.312423|0.064136|2.272616|2.211105|3.977809|2.811788|2.998117|3.031157|4.578190|5.044499|3.650540|2.926496|2.738359|3.030763|3.856053|4.476511|6.658850|13.562740|9.611302|8.911694|17.788512|8.917159|5.637268|4.951149|5.643661|0.041336|0.041718|0.042929|0.049054|0.051024|0.052672|0.050427|0.062389|0.065984|0.056379|0.067154|0.055716|0.055049|0.087041|0.088915|0.123780|0.072356|0.066010|0.076145|0.113959|0.146366|0.500000| 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