Version2.0 2020-08-07T23:23:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 18-Jul-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)OC)c4ccccc4O C04729280 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@@H]2[NH2+][C@H](CC(=N2)c3ccc(cc3)OC)c4ccccc4O C01[X(C24H25N2O2)] 153 C1 470 COc1ccc(cc1)C1=N[C@@H]([NH2+][C@H](C1)c1ccccc1O)c1ccc(cc1)C COc1ccc(cc1)C1=N[C@@H]([NH2+][C@H](C1)c1ccccc1O)c1ccc(cc1)C COc1ccc(cc1)C2=N[C@@H]([NH2+][C@H](C2)c3ccccc3O)c4ccc(C)cc4 InChIKey=DCRLSKPMWVPOJF-VWNXMTODSA-O InChI=1S/C24H24N2O2/c1-16-7-9-18(10-8-16)24-25-21(17-11-13-19(28-2)14-12-17)15-22(26-24)20-5-3-4-6-23(20)27/h3-14,22,24,26-27H,15H2,1-2H3/p+1/t22-,24+/m1/s1 InChI=1/C24H24N2O2/c1-16-7-9-18(10-8-16)24-25-21(17-11-13-19(28-2)14-12-17)15-22(26-24)20-5-3-4-6-23(20)27/h3-14,22,24,26-27H,15H2,1-2H3/p+1/t22-,24+/m1/s1/fC24H25N2O2/h26H/q+1 Cc1ccc(cc1)[C@@H]2[NH2+][C@H](CC(=N2)c3ccc(cc3)OC)c4ccccc4O C01[X(C24H25N2O2)] 153 C01 470 COc1ccc(cc1)C1=N[C@@H]([NH2+][C@H](C1)c1ccccc1O)c1ccc(cc1)C CO[C]1[CH][CH][C]([CH][CH]1)C1=N[C@@H]([NH2][C@H](C1)[C]1[CH][CH][CH][CH][C]1O)[C]1[CH][CH][C]([CH][CH]1)C CO[C]1[CH][CH][C]([CH][CH]1)C2=N[C@@H]([NH2][C@H](C2)[C]3[CH][CH][CH][CH][C]3O)[C]4[CH][CH][C](C)[CH][CH]4 InChIKey=JMEMNNFYZLCQKW-VWNXMTODSA-N InChI=1S/C24H25N2O2/c1-16-7-9-18(10-8-16)24-25-21(17-11-13-19(28-2)14-12-17)15-22(26-24)20-5-3-4-6-23(20)27/h3-14,22,24,27H,15,26H2,1-2H3/t22-,24+/m1/s1 InChI=1/C24H25N2O2/c1-16-7-9-18(10-8-16)24-25-21(17-11-13-19(28-2)14-12-17)15-22(26-24)20-5-3-4-6-23(20)27/h3-14,22,24,27H,15,26H2,1-2H3/t22-,24+/m1/s1 2472.6430153073 -1181.8222795 1-A 14168.3608 99 371 470 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.73158 -20.67306 -15.81642 -15.67819 -11.45563 -11.43758 -11.43076 -11.42350 -11.39418 -11.37755 -11.37036 -11.36412 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36 37 38 39 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 8 6 6 6 6 6 6 6 8 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 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 9036.0021 17075.2530 24560.8210 0.99974 -0.02284 0.00157 0.02284 0.99973 0.00501 -0.00169 -0.00497 0.99999 1 0.00959 0.00507 0.00353 0.19973 0.10569 0.07348 37.11 40.82 43.29 51.56 54.67 68.42 84.27 116.81 136.31 174.13 180.50 233.99 271.65 301.35 318.68 348.66 359.75 388.30 409.11 444.54 466.72 509.90 531.56 551.80 564.60 609.46 656.27 664.50 665.11 714.51 731.95 742.23 784.60 814.99 833.38 845.23 864.23 876.09 912.50 956.42 964.89 1002.62 1005.04 1076.56 1120.46 1150.74 1153.26 1177.56 1200.31 1233.45 1259.61 1273.10 1301.56 1321.19 1324.63 1338.02 1374.13 1374.49 1401.49 1422.75 1440.05 1441.89 1541.17 1548.00 1563.04 1567.31 1580.88 1592.88 1595.14 1603.90 1616.59 1626.88 1649.86 1661.57 1672.11 1688.35 1690.41 1723.14 1736.42 1745.77 1770.56 1785.05 1854.33 1860.07 1867.09 1871.94 1879.98 1889.22 1894.18 1903.73 1913.81 1931.41 1941.76 1955.76 1984.89 2000.20 2044.12 2083.16 2094.32 2104.97 2106.69 2111.84 2144.01 2174.33 2214.14 2256.82 2257.34 2271.63 2278.58 2292.13 2341.40 2346.28 2349.87 2350.35 2352.50 2375.89 2381.95 2417.55 2435.47 2443.51 2533.17 2549.02 2579.13 2597.32 2609.44 2615.63 2617.60 2742.89 4622.72 4634.10 4642.53 4704.90 4709.82 4733.58 4738.38 4740.45 4762.40 4797.02 4820.89 4841.37 4851.80 4856.62 4866.99 4873.95 4889.85 4891.28 4891.75 4907.93 4915.17 4923.36 5255.37 5361.43 5892.05 0.479176 0.502358 0.503302 0.423290 -1181.343103 -1181.319922 -1181.318978 -1181.398989 2.683582D-04 MUNgauss RevisionA2.0 retrievium 07-Aug-2020 DUDE Cc1ccc(cc1)[C@@H]2[NH2+][C@H](CC(=N2)c3ccc(cc3)OC)c4ccccc4O C04729280 RHF 6-31G(d) (6D,10F) C1 373.191603 |X|Y|Z| 68.135860 94.606012 23.990073 53.675407 24 6 7 22 2 |36.858105| |12.617412|36.858105| |7.544472|13.714762|36.858105| |5.006884|7.877635|13.750591|36.858105| |4.415010|6.790808|7.926548|13.741877|36.858105| |5.016596|7.896791|6.914505|7.967395|13.693395|36.858105| |7.547168|13.679559|7.986332|6.890775|7.907601|13.793558|36.858105| |3.267532|4.409160|5.000112|7.492651|12.567305|7.607353|5.033507|36.858105| |3.048717|3.992797|4.244411|5.697773|8.945552|7.229116|4.774366|17.605448|0.500000| |2.938361|3.795746|4.138818|5.535205|7.667764|6.017125|4.329526|12.382297|0.254592|53.358707| |3.155646|4.101645|4.255826|5.379158|7.606672|6.880080|4.891257|9.082867|0.212363|25.654189|0.500000| |2.579465|3.219499|3.429457|4.364513|5.744591|4.921658|3.681152|9.033147|0.237412|25.689209|0.325127|0.500000| |2.763547|3.464130|3.954854|5.181134|5.867745|4.558348|3.657604|7.499840|0.156658|17.246395|0.257318|0.256217|36.858105| |3.145993|4.028399|4.811973|6.454122|6.658887|4.955368|4.087464|7.138111|0.144221|12.612100|0.226089|0.182507|17.620527|0.500000| |2.438114|2.982470|3.472141|4.536793|4.840910|3.732514|3.070963|6.542427|0.143664|10.694475|0.160134|0.200944|12.527478|0.247021|36.858105| |2.570862|3.194061|3.821937|5.262441|5.552319|4.031110|3.265146|8.017964|0.172119|9.372380|0.142399|0.174036|7.535707|0.188036|12.517076|36.858105| |2.902199|3.742083|4.476860|6.607198|7.743636|5.151399|3.933554|13.487222|0.260876|10.563920|0.161099|0.186444|6.705658|0.177285|7.771952|15.097547|53.358707| |2.276971|2.725234|3.243539|4.152555|4.095117|3.182496|2.715033|5.128454|0.123522|6.113228|0.101814|0.119705|4.917305|0.129595|7.397414|12.859271|10.969207|36.858105| |2.278490|2.698944|3.206881|3.998160|3.858372|3.062118|2.661156|4.545481|0.114976|5.079585|0.088052|0.099439|3.815500|0.104420|4.931909|7.634999|9.294714|13.568555|36.858105| |2.013407|2.313399|2.695102|3.182805|3.040418|2.525730|2.261336|3.427633|0.089266|4.025544|0.071883|0.080035|3.055658|0.083944|3.818563|5.066250|6.237722|7.888750|13.920286|36.858105| |1.814231|2.057148|2.370304|2.751539|2.639111|2.228636|2.012002|2.973556|0.077282|3.684303|0.066159|0.074109|2.888529|0.078513|3.667747|4.447515|5.186479|6.798246|7.930995|13.606696|36.858105| |1.810525|2.064932|2.380312|2.794138|2.705227|2.269243|2.031218|3.112869|0.079572|4.016029|0.071256|0.081252|3.277267|0.087412|4.391598|5.021387|5.418481|7.857860|6.869530|7.914678|13.729131|36.858105| |2.001720|2.333125|2.721755|3.314397|3.248918|2.644374|2.313870|3.899504|0.096624|5.083946|0.087246|0.102211|4.297304|0.111904|6.452205|7.570485|7.137389|13.730041|7.971858|6.906012|7.947645|13.735757|36.858105| |1.646619|1.833680|2.082336|2.350700|2.251918|1.948497|1.788019|2.476893|0.065386|3.099895|0.056751|0.062603|2.405466|0.065798|2.925963|3.395048|4.129232|4.611362|5.324745|8.231268|14.302236|7.903469|5.221927|73.516695| |1.498127|1.652144|1.857053|2.070534|1.992561|1.746861|1.613510|2.181351|0.057675|2.807853|0.051845|0.057057|2.205037|0.060060|2.654699|2.925496|3.533629|3.772470|3.987651|5.250590|8.009467|6.707658|4.509055|24.079282|36.858105| |2.459490|2.952123|3.212201|3.840271|4.246926|3.700309|3.129996|4.924758|0.116457|10.471684|0.203125|0.196474|12.553321|0.247928|7.382593|4.873284|6.007915|3.703501|2.989143|2.523141|2.460524|2.807160|3.508724|3.744478|1.982276|36.858105| |2.094454|2.440880|2.646136|3.084977|3.314050|2.937815|2.552465|3.850678|0.095155|7.219117|0.136594|0.149957|7.437347|0.161793|6.425172|4.267220|5.040556|3.495231|2.802139|2.431355|2.445657|2.858782|3.530672|3.748720|2.024224|13.713193|36.858105| |1.911637|2.174815|2.306185|2.593937|2.761053|2.544642|2.272054|3.078991|0.078460|5.466913|0.109603|0.114429|4.972733|0.119383|4.380239|3.256870|3.990951|2.796415|2.331073|2.075219|2.102513|2.419107|2.858424|3.296995|1.805664|7.878318|13.752226|36.858105| |1.974374|2.225925|2.310138|2.539798|2.713987|2.580944|2.341498|2.917765|0.074965|5.152681|0.109514|0.105565|4.424553|0.111672|3.667594|2.872772|3.658189|2.458202|2.103814|1.876438|1.876077|2.109592|2.453299|2.970516|1.620235|6.828705|7.962373|13.775063|36.858105| |2.268878|2.589540|2.653691|2.907266|3.152543|3.048122|2.759876|3.301550|0.083954|6.003704|0.135822|0.118261|5.024485|0.130607|3.808967|3.028462|3.970386|2.520377|2.174004|1.913174|1.878474|2.083624|2.439382|2.962256|1.595392|7.865331|6.884856|7.932718|13.751020|36.858105| |2.589548|3.071331|3.208432|3.650729|4.055821|3.793949|3.304868|4.306937|0.105281|8.588963|0.200637|0.158567|7.604661|0.193325|4.939983|3.788335|4.995297|2.997161|2.540992|2.181873|2.112252|2.347052|2.820823|3.278577|1.741301|13.644463|7.982674|6.896135|7.975170|13.797125|36.858105| |3.118669|3.810889|3.865319|4.340068|4.975178|4.872861|4.226771|4.849283|0.117379|9.311546|0.256952|0.157609|6.988410|0.202239|4.489408|3.746332|5.251373|2.930587|2.553221|2.173724|2.060317|2.238144|2.667492|3.204847|1.682662|8.139150|5.283643|4.622716|5.219243|7.937033|14.010867|73.516695| |17.543729|8.875602|6.212721|4.431111|3.976721|4.486679|6.347760|3.033900|0.080346|3.642974|0.078574|0.066325|2.496003|0.077413|2.256260|2.420550|3.738191|2.181702|2.226310|1.985699|1.777362|1.751927|1.915807|2.888479|1.473063|2.217711|1.916477|1.752444|1.796180|2.034846|2.301609|4.818316|0.500000| |17.578352|8.841145|5.663435|4.201959|3.950097|4.690566|7.042185|3.021073|0.079481|3.821929|0.085432|0.069180|2.625773|0.081891|2.288718|2.365339|3.600121|2.089032|2.069531|1.838937|1.674111|1.681640|1.857425|2.711867|1.398817|2.398695|2.046411|1.892548|1.982952|2.296942|2.584187|5.585057|0.302189|0.500000| |17.587399|8.841380|7.125483|4.709434|3.950897|4.190039|5.617859|3.015080|0.076958|3.751230|0.081204|0.067257|2.682957|0.085875|2.388549|2.497471|3.749300|2.241633|2.236887|1.994555|1.811386|1.810965|1.992066|2.932467|1.506734|2.404816|2.065533|1.891675|1.950337|2.226019|2.521738|5.306870|0.302080|0.301472|0.500000| |6.993902|8.920018|17.716591|8.955860|5.651608|4.973584|5.663286|4.081266|0.097694|4.763934|0.098298|0.082522|3.505777|0.117962|3.187448|3.488086|5.309476|3.093119|3.095046|2.663719|2.360009|2.354852|2.646982|3.720004|1.870735|2.916238|2.464485|2.169150|2.164481|2.447147|2.893729|5.988483|0.165665|0.143974|0.214952|0.500000| |4.094104|5.631802|8.947195|17.742180|8.903885|5.652835|4.963741|6.899103|0.143830|7.123383|0.132865|0.117142|5.367051|0.187269|5.114737|6.278902|10.083408|5.040113|4.807147|3.720400|3.182404|3.239831|3.906349|4.735510|2.318904|3.868440|3.181516|2.636151|2.521701|2.817832|3.513325|7.017912|0.103550|0.097005|0.112114|0.217246|0.500000| |4.098687|5.635305|4.970135|5.647423|8.871966|17.668355|8.965300|7.064090|0.216590|8.210527|0.198111|0.146166|4.301424|0.122053|3.545565|3.760285|6.445856|2.987132|2.862963|2.384381|2.120636|2.165540|2.513706|3.312202|1.679411|3.626790|2.912531|2.547699|2.596817|3.061350|3.753884|8.428152|0.105067|0.111412|0.096575|0.107817|0.123921|0.500000| |6.996258|8.900740|5.662704|4.961110|5.639470|8.957414|17.713727|4.113926|0.113360|5.048997|0.117447|0.090953|3.151025|0.095134|2.675695|2.801309|4.487169|2.376846|2.338530|2.023493|1.817378|1.832036|2.062032|2.902933|1.484483|2.807557|2.332612|2.118561|2.210410|2.599700|3.021532|6.785725|0.171758|0.209498|0.142259|0.124239|0.107707|0.217538|0.500000| |2.336387|2.798134|3.293875|4.145581|4.124859|3.261098|2.796474|4.993313|0.113121|7.728766|0.128211|0.144842|8.971751|0.218837|17.626457|8.884512|8.029994|6.988955|4.686885|3.796567|3.802699|4.744323|7.021102|5.397472|2.800105|6.607156|6.322326|4.410459|3.629562|3.669261|4.575822|7.246778|0.059974|0.060810|0.064729|0.086736|0.133778|0.084912|0.068105|0.500000| |2.179077|2.614173|2.945600|3.697267|4.052616|3.304896|2.736553|5.505221|0.132659|9.271270|0.143285|0.203965|8.808279|0.173658|17.540486|8.952942|8.542111|6.487584|4.481877|3.609982|3.564800|4.344775|6.230583|5.111601|2.650348|6.861933|6.872644|4.653502|3.740634|3.727662|4.619268|7.185160|0.056546|0.057487|0.059024|0.075440|0.111755|0.090354|0.067721|0.303593|0.500000| |2.494839|2.999275|3.578880|4.532828|4.396757|3.445863|2.967705|5.090281|0.130694|5.276634|0.092263|0.101853|3.761812|0.104599|4.547619|7.100762|10.528177|8.894380|17.766986|9.003580|5.648217|4.954076|5.666782|7.646123|3.334243|2.916678|2.665946|2.233075|2.050420|2.152733|2.531709|4.637170|0.068322|0.062338|0.067218|0.094428|0.149294|0.088679|0.071767|0.115981|0.113481|0.500000| |1.968847|2.233948|2.574835|2.965432|2.822802|2.394662|2.175179|3.091504|0.082124|3.600586|0.065455|0.071588|2.676982|0.074240|3.201218|4.116999|5.388675|5.612071|8.931008|17.747162|8.939627|5.653915|4.971711|13.532919|4.873564|2.244760|2.154159|1.867652|1.710520|1.750974|1.980637|3.545300|0.054610|0.049848|0.054117|0.071180|0.094322|0.062888|0.054448|0.087824|0.084448|0.215374|0.500000| |1.667965|1.879739|2.141109|2.466240|2.394716|2.046312|1.849743|2.719182|0.070049|3.609504|0.064965|0.073578|2.971591|0.079070|3.867680|4.103885|4.531539|5.630443|4.954894|5.621040|8.864498|17.774259|8.957910|12.495629|7.411177|2.642497|2.763892|2.382950|2.065492|2.008875|2.223782|3.723778|0.044781|0.043337|0.046524|0.059118|0.078117|0.054561|0.046744|0.118564|0.108951|0.107623|0.124025|0.500000| |1.945824|2.260824|2.609946|3.151878|3.128223|2.576497|2.255423|3.761927|0.092791|5.238616|0.089959|0.106469|4.673576|0.118101|7.334028|6.903623|6.479508|8.864037|5.638484|4.971364|5.684014|9.048011|17.736360|7.511600|3.930337|3.953422|4.165402|3.301852|2.745702|2.675102|3.080191|5.014905|0.051294|0.050614|0.053900|0.070278|0.101224|0.068501|0.056106|0.243963|0.208681|0.123892|0.107885|0.220612|0.500000| |1.447898|1.600863|1.785870|2.000279|1.954812|1.720641|1.579030|2.170605|0.057789|2.830014|0.052104|0.058220|2.218296|0.059540|2.690173|2.917305|3.497579|3.719498|3.793086|4.756137|7.030793|6.702446|4.565289|16.428336|17.578825|2.012967|2.082084|1.860454|1.656661|1.618122|1.758911|2.995905|0.039457|0.037757|0.040271|0.049526|0.061700|0.046332|0.040483|0.078284|0.076357|0.088243|0.120005|0.222307|0.113495|0.500000| |1.416719|1.548096|1.726791|1.900538|1.828179|1.621154|1.509810|1.977133|0.052694|2.538277|0.047309|0.051573|1.971378|0.053961|2.320020|2.548649|3.151334|3.176007|3.423172|4.426186|5.898066|4.900247|3.618999|16.988608|17.669722|1.785876|1.816529|1.638266|1.484311|1.464779|1.588945|2.745406|0.038902|0.036796|0.039603|0.048490|0.058542|0.043372|0.038799|0.067380|0.064253|0.082428|0.121866|0.145205|0.089389|0.299941|0.500000| |1.514409|1.666119|1.882922|2.091387|1.990521|1.740484|1.615390|2.160034|0.056452|2.809590|0.052020|0.056655|2.247346|0.061699|2.702473|2.915941|3.480250|3.720419|3.791147|4.753792|7.029790|6.705336|4.568556|16.428151|17.578476|2.031555|2.084626|1.862284|1.667110|1.636422|1.782481|3.048616|0.041161|0.039265|0.042591|0.053080|0.065478|0.046225|0.041205|0.081094|0.074156|0.088173|0.119925|0.222338|0.113526|0.298375|0.299933|0.500000| |1.986478|2.309921|2.537196|2.986861|3.169809|2.759265|2.394229|3.776002|0.093615|6.696229|0.120552|0.142252|6.828881|0.148260|7.332711|4.669912|5.230619|3.938204|3.059822|2.663703|2.731081|3.292565|4.155524|4.139851|2.246574|8.895721|17.754530|8.996411|5.678137|4.961415|5.655969|7.563516|0.050993|0.053433|0.054549|0.066228|0.087690|0.075730|0.060601|0.209952|0.242303|0.078935|0.064608|0.089101|0.143644|0.064799|0.055369|0.064373|0.500000| |1.732234|1.947632|2.064895|2.303764|2.426959|2.243123|2.021548|2.703848|0.069820|4.598382|0.091052|0.097468|4.058797|0.099207|3.844025|2.948502|3.588435|2.622049|2.200789|1.992568|2.049527|2.371482|2.749961|3.243240|1.799818|5.626004|8.925201|17.745636|8.911375|5.642463|4.966239|6.519998|0.044479|0.047585|0.047770|0.054491|0.065563|0.062475|0.052671|0.109782|0.116188|0.058053|0.049885|0.066022|0.088935|0.051890|0.045398|0.051667|0.217641|0.500000| |1.816997|2.013572|2.069303|2.236240|2.369858|2.287362|2.110018|2.514003|0.065533|4.271109|0.090943|0.088000|3.541254|0.091443|3.051656|2.476220|3.178098|2.168573|1.885311|1.703949|1.711239|1.910624|2.180129|2.740255|1.505410|4.930263|5.654644|8.918896|17.733989|8.944605|5.669844|7.486128|0.046153|0.051010|0.049989|0.054302|0.061581|0.064159|0.056018|0.084601|0.086843|0.051086|0.043461|0.052391|0.067245|0.042796|0.038536|0.043032|0.124727|0.214427|0.500000| |2.280493|2.556577|2.557684|2.725178|2.942225|2.941447|2.733948|2.982955|0.077021|5.188912|0.120372|0.101751|4.107049|0.110971|3.200730|2.660074|3.561343|2.247011|1.978225|1.754483|1.715423|1.877729|2.164222|2.730152|1.471151|5.613813|4.957250|5.638701|8.891537|17.705561|8.928786|12.756242|0.056626|0.065198|0.062067|0.065640|0.072276|0.082454|0.072911|0.085820|0.086540|0.054885|0.045040|0.050332|0.064934|0.041315|0.037775|0.041854|0.107651|0.123962|0.215148|0.500000| 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