Version2.0 2020-07-30T11:18:37Z 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 c1cc(ccc1C2(CC[NH+](CC2)Cc3cc(ccc3O)c4cnccn4)O)Cl C12206166 RHF 6-31G(d) (6D,7F) c1cc(ccc1C2(CC[NH+](CC2)Cc3cc(ccc3O)c4cnccn4)O)Cl C01[X(C22H23Cl1N3O2)] 147 C1 470 Clc1ccc(cc1)C1(O)CC[NH+](CC1)Cc1cc(ccc1O)c1cnccn1 Clc1ccc(cc1)C1(O)CC[NH+](CC1)Cc1cc(ccc1O)c1cnccn1 Oc1ccc(cc1C[NH+]2CCC(O)(CC2)c3ccc(Cl)cc3)c4cnccn4 InChIKey=CQQULPJNMWFCQR-UHFFFAOYSA-O InChI=1S/C22H22ClN3O2/c23-19-4-2-18(3-5-19)22(28)7-11-26(12-8-22)15-17-13-16(1-6-21(17)27)20-14-24-9-10-25-20/h1-6,9-10,13-14,27-28H,7-8,11-12,15H2/p+1 InChI=1/C22H22ClN3O2/c23-19-4-2-18(3-5-19)22(28)7-11-26(12-8-22)15-17-13-16(1-6-21(17)27)20-14-24-9-10-25-20/h1-6,9-10,13-14,27-28H,7-8,11-12,15H2/p+1/fC22H23ClN3O2/h26H/q+1 c1cc(ccc1C2(CC[NH+](CC2)Cc3cc(ccc3O)c4cnccn4)O)Cl C01[X(C22H23Cl1N3O2)] 147 C01 470 Clc1ccc(cc1)C1(O)CC[NH+](CC1)Cc1cc(ccc1O)c1cnccn1 Cl[C]1[CH][CH][C]([CH][CH]1)[C@]1(O)CC[NH](CC1)C[C]1[CH][C]([CH][CH][C]1O)[C]1[CH][N][CH][CH][N]1 O[C]1[CH][CH][C]([CH][C]1C[NH]2CCC(O)(CC2)[C]3[CH][CH][C](Cl)[CH][CH]3)[C]4[CH][N][CH][CH][N]4 InChIKey=VCJRHKXBXOUCKP-UHFFFAOYSA-N InChI=1S/C22H23ClN3O2/c23-19-4-2-18(3-5-19)22(28)7-11-26(12-8-22)15-17-13-16(1-6-21(17)27)20-14-24-9-10-25-20/h1-6,9-10,13-14,26-28H,7-8,11-12,15H2 InChI=1/C22H23ClN3O2/c23-19-4-2-18(3-5-19)22(28)7-11-26(12-8-22)15-17-13-16(1-6-21(17)27)20-14-24-9-10-25-20/h1-6,9-10,13-14,26-28H,7-8,11-12,15H2 2558.9497688887 -1618.8597185 1-A 20437.7449 104 366 470 |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|A|A|A|A|A| -104.90183 -20.73751 -20.68900 -15.82766 -15.67317 -15.66886 -11.43388 -11.43091 -11.42788 -11.42200 -11.42081 -11.38909 -11.37732 -11.37051 -11.36882 -11.36555 -11.36263 -11.36157 -11.36093 -11.36079 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12.00000 12.00000 14.00307 15.99491 34.96885 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 4348.8123 35920.8088 37048.0376 0.99999 0.00201 0.00408 -0.00193 0.99982 -0.01882 -0.00411 0.01881 0.99981 1 0.01992 0.00241 0.00234 0.41500 0.05024 0.04871 23.27 33.38 40.42 57.36 70.73 80.69 130.15 135.06 169.88 215.41 252.39 270.16 317.44 339.82 380.91 398.07 421.44 451.13 467.46 487.04 529.41 544.04 548.58 576.73 599.31 612.81 658.01 661.76 684.36 688.13 698.31 737.10 752.36 755.99 808.57 841.00 865.24 880.13 928.97 951.79 997.60 1000.86 1024.82 1090.86 1153.59 1164.22 1172.62 1198.73 1211.80 1229.65 1246.55 1276.69 1347.09 1347.25 1376.03 1396.43 1406.76 1419.74 1446.88 1497.48 1516.28 1535.29 1544.21 1564.97 1572.50 1577.83 1584.89 1599.09 1599.20 1606.78 1610.83 1613.01 1630.98 1657.22 1673.44 1676.14 1726.91 1728.04 1749.90 1761.53 1775.99 1778.23 1827.89 1841.90 1871.63 1879.38 1895.30 1897.80 1919.09 1950.39 1975.51 1994.52 2008.58 2049.78 2068.10 2078.30 2090.37 2097.81 2112.07 2134.90 2148.84 2187.90 2213.02 2227.73 2243.26 2250.46 2258.43 2296.65 2309.98 2318.15 2342.02 2350.23 2359.21 2364.82 2380.32 2390.25 2413.60 2438.55 2538.34 2544.02 2585.06 2596.95 2600.07 2625.30 4646.11 4656.40 4709.95 4715.28 4724.07 4745.35 4747.73 4800.05 4816.14 4833.11 4843.78 4872.09 4872.91 4878.90 4879.99 4892.89 4898.26 4904.10 4904.57 4906.20 5291.88 5873.89 5884.84 0.453058 0.475337 0.476281 0.398369 -1618.406661 -1618.384381 -1618.383437 -1618.461350 2.613215D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE c1cc(ccc1C2(CC[NH+](CC2)Cc3cc(ccc3O)c4cnccn4)O)Cl C12206166 RHF 6-31G(d) (6D,10F) C1 396.147880 |X|Y|Z| 40.118900 32.101901 133.407888 55.593040 25 6 7 22 3 |36.858105| |13.743554|36.858105| |7.967043|13.795803|36.858105| |6.884641|7.935867|13.759653|36.858105| |7.979237|6.893724|7.975406|13.786377|36.858105| |13.716845|7.883837|6.840238|7.875884|13.668032|36.858105| |7.420737|4.963642|4.418945|5.015323|7.586721|12.474913|36.858105| |5.480391|4.096790|3.779562|4.282530|5.943425|7.562011|12.407448|36.858105| |3.951667|3.132312|2.919606|3.238950|4.168405|4.908547|7.515636|12.507722|36.858105| |3.786693|2.980317|2.685013|2.856793|3.541511|4.349748|6.444267|7.641868|12.693896|53.358707| |3.871627|3.050459|2.696338|2.801802|3.397873|4.231642|5.819750|7.097360|9.320401|25.672749|0.500000| |4.267167|3.258691|2.877952|3.035168|3.798165|4.875228|7.543308|6.548859|7.686526|17.273558|0.257629|36.858105| |6.431373|4.391943|3.685863|3.832078|4.974894|7.409498|12.387074|7.664998|6.535523|10.415490|0.197534|12.507053|36.858105| |2.918281|2.413070|2.219539|2.353251|2.813299|3.260054|4.358078|4.964757|7.666921|17.203888|0.261256|7.603661|4.951009|36.858105| |2.651430|2.226834|2.023523|2.094036|2.435104|2.828583|3.571461|3.818893|4.981553|10.339434|0.203430|6.212985|4.305463|12.657848|36.858105| |2.363951|2.019069|1.849091|1.910255|2.194163|2.505603|3.081997|3.142797|3.899238|7.232356|0.137468|5.118393|3.689898|7.563562|13.776337|36.858105| |2.127512|1.849176|1.689981|1.722332|1.940571|2.200578|2.606121|2.628132|3.094347|5.429245|0.109067|3.958531|3.103845|5.004031|7.860360|13.673732|36.858105| |2.112756|1.846056|1.673814|1.686009|1.882281|2.144383|2.494383|2.548715|2.932412|5.106976|0.108668|3.623964|2.971679|4.457230|6.876974|7.990677|13.720200|36.858105| |2.310109|2.000725|1.799394|1.807330|2.026276|2.335035|2.730515|2.868118|3.311949|5.903633|0.133583|3.950593|3.263764|5.040954|7.911507|6.890870|7.871979|13.736924|36.858105| |2.609988|2.212383|1.988426|2.021608|2.311888|2.697256|3.275974|3.556109|4.331651|8.380411|0.196564|5.060892|3.940805|7.600826|13.667209|7.964847|6.832456|7.976071|13.820697|36.858105| |2.841727|2.395595|2.142381|2.173541|2.490983|2.927687|3.536100|4.065431|4.875004|9.019985|0.247255|4.947881|4.123365|6.945687|8.144122|5.282155|4.593707|5.209580|7.908808|14.001003|73.516695| |1.899512|1.675868|1.546083|1.576047|1.757750|1.961738|2.278268|2.255896|2.595307|4.320138|0.085345|3.263153|2.657108|3.805729|5.047438|7.650595|12.804995|7.555295|5.018133|4.455535|6.011558|36.858105| |1.689117|1.511739|1.400616|1.420186|1.564284|1.728276|1.965335|1.957461|2.211151|3.568493|0.071737|2.657504|2.249586|3.060359|3.875333|5.101858|7.541312|6.279992|4.325197|3.681067|5.192173|13.693731|36.858105| |1.552090|1.402169|1.307654|1.326307|1.451076|1.587305|1.784263|1.762543|1.965879|3.098211|0.061865|2.335078|2.015606|2.599876|3.123975|3.944445|5.095984|4.396170|3.335135|2.949496|4.334579|8.042759|14.464046|53.358707| |1.567136|1.415372|1.325030|1.349686|1.479308|1.612174|1.815075|1.771187|1.972165|3.087274|0.060700|2.372880|2.045354|2.571465|3.005055|3.825554|4.594849|3.785408|2.984224|2.747555|4.085026|7.166291|8.468788|19.697589|36.858105| |1.728684|1.545562|1.444769|1.480142|1.638439|1.794900|2.051040|1.981858|2.229561|3.534012|0.068238|2.771395|2.334195|2.968173|3.461350|4.613771|5.277339|4.012626|3.181625|3.025660|4.446030|8.429316|7.221169|11.012547|13.734045|36.858105| |1.921553|1.694286|1.571676|1.612414|1.804398|2.003404|2.335146|2.266742|2.600067|4.266894|0.081926|3.346718|2.713099|3.693474|4.539648|6.734554|7.934784|5.226420|3.976473|3.806592|5.363914|14.383055|8.089927|9.409286|8.076411|14.483326|53.358707| |5.222022|3.993863|3.833890|4.576396|6.762523|7.881596|13.493028|8.152228|6.758112|7.644598|0.130971|6.701304|7.964145|4.211328|3.386596|3.039233|2.541780|2.363943|2.513072|2.979191|5.491560|2.272619|1.951840|2.437432|1.848514|2.112703|3.248093|73.516695| |4.775465|7.053334|10.983693|7.047208|4.779115|4.215181|3.151248|2.836000|2.317741|2.943737|0.060609|2.286292|2.776813|1.849246|1.714780|1.587098|1.472559|1.465881|1.564450|1.698967|3.232132|1.362583|1.249734|1.600343|1.189973|1.284963|1.881513|5.090449|448.794386| |17.749368|9.028221|5.689559|4.961298|5.645250|8.854376|6.784123|5.186166|3.942337|5.480538|0.117937|4.644238|7.241888|3.076526|2.866826|2.540785|2.301982|2.311437|2.549216|2.870066|5.561119|2.034957|1.804106|2.241106|1.654218|1.824161|2.780119|8.426674|31.788166|0.500000| |8.906211|17.751341|8.935968|5.649118|4.965416|5.624132|4.049793|3.468451|2.767499|3.680633|0.077950|2.946207|3.844549|2.231676|2.103892|1.919814|1.783666|1.798295|1.947313|2.120277|4.069986|1.622089|1.474060|1.864121|1.377547|1.494174|2.220438|5.929232|53.850234|0.218161|0.500000| |4.960667|5.650012|8.922101|17.750930|8.915506|5.618039|4.098946|3.671951|2.900342|3.463683|0.068943|2.665470|3.218874|2.149135|1.914733|1.761296|1.593955|1.556495|1.658322|1.844028|3.505626|1.470162|1.332037|1.702199|1.274776|1.393307|2.051502|7.058518|53.803202|0.107711|0.124312|0.500000| |5.659753|4.964126|5.675599|8.984713|17.733460|8.892462|7.083381|5.999109|4.383210|4.848782|0.092402|3.741092|4.581592|2.878872|2.440739|2.207467|1.934170|1.856447|1.986826|2.279151|4.335874|1.758620|1.562066|1.976444|1.485881|1.651052|2.471392|13.419204|31.705430|0.123792|0.107759|0.216474|0.500000| |4.936863|3.948014|3.869759|4.630614|6.504644|6.955194|8.838756|17.601943|8.975684|7.600199|0.144463|4.911591|5.549139|4.139801|3.240980|2.744487|2.328557|2.254589|2.503357|3.028305|6.083135|2.036359|1.788509|2.214021|1.638883|1.822379|2.797324|13.127325|23.456786|0.122996|0.091936|0.113194|0.199178|0.500000| |5.755757|4.310572|3.835247|4.121338|5.326763|6.941696|8.830149|17.543884|8.832276|9.291161|0.206129|5.714388|6.900299|4.578128|3.719751|3.017472|2.579891|2.572007|2.964659|3.662855|7.837105|2.195451|1.924145|2.348416|1.715931|1.898575|2.952424|10.299678|23.268052|0.157658|0.103204|0.097358|0.139454|0.303157|0.500000| |3.581755|2.904651|2.774905|3.143986|4.056333|4.531419|6.778195|8.813447|17.646757|12.410795|0.181866|6.996335|5.741420|7.084354|4.608875|3.831954|3.011525|2.770401|3.018517|3.827333|7.190077|2.588554|2.196060|2.684490|2.004776|2.289895|3.612384|13.416580|17.859948|0.097288|0.071166|0.079659|0.124162|0.215585|0.173138|0.500000| |3.427528|2.821025|2.659613|2.922582|3.611591|4.074170|5.478027|8.808074|17.625100|12.399049|0.226336|5.618483|4.915140|7.190512|4.782909|3.692790|2.979332|2.875449|3.302733|4.336561|9.103176|2.490638|2.153064|2.600110|1.896513|2.114838|3.337915|8.866256|17.372252|0.095121|0.070303|0.074000|0.105437|0.212518|0.214616|0.300524|0.500000| 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