Version2.1 2020-08-14T21:51:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Aug-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1ccc(cc1)c2ccc(o2)C[NH2+]CCc3ccc(cc3)S(=O)(=O)N)O C07541052 RHF 6-31G(d) (6D,7F) C[C@H](c1ccc(cc1)c2ccc(o2)C[NH2+]CCc3ccc(cc3)S(=O)(=O)N)O C01[X(C21H25N2O4S1)] 153 C1 474 C[C@H](c1ccc(cc1)c1ccc(o1)C[NH2+]CCc1ccc(cc1)S(=O)(=O)N)O C[C@H](c1ccc(cc1)c1ccc(o1)C[NH2+]CCc1ccc(cc1)S(=O)(=O)N)O C[C@@H](O)c1ccc(cc1)c2oc(C[NH2+]CCc3ccc(cc3)[S](N)(=O)=O)cc2 InChIKey=GHFIMGMFQDZOPF-OAHLLOKOSA-O InChI=1S/C21H24N2O4S/c1-15(24)17-4-6-18(7-5-17)21-11-8-19(27-21)14-23-13-12-16-2-9-20(10-3-16)28(22,25)26/h2-11,15,23-24H,12-14H2,1H3,(H2,22,25,26)/p+1/t15-/m1/s1 InChI=1/C21H24N2O4S/c1-15(24)17-4-6-18(7-5-17)21-11-8-19(27-21)14-23-13-12-16-2-9-20(10-3-16)28(22,25)26/h2-11,15,23-24H,12-14H2,1H3,(H2,22,25,26)/p+1/t15-/m1/s1/fC21H25N2O4S/h23H,22H2/q+1 C[C@H](c1ccc(cc1)c2ccc(o2)C[NH2+]CCc3ccc(cc3)S(=O)(=O)N)O C01[X(C21H25N2O4S1)] 153 C01 474 C[C@H](c1ccc(cc1)c1ccc(o1)C[NH2+]CCc1ccc(cc1)S(=O)(=O)N)O C[C@H]([C]1[CH][CH][C]([CH][CH]1)C1=[CH][CH]=C(O1)C[NH2]CC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)O C[C@@H](O)[C]1[CH][CH][C]([CH][CH]1)c2oc(C[NH2]CC[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O)cc2 InChIKey=JWYZDGUGYQKAAV-OAHLLOKOSA-N InChI=1S/C21H25N2O4S/c1-15(24)17-4-6-18(7-5-17)21-11-8-19(27-21)14-23-13-12-16-2-9-20(10-3-16)28(22,25)26/h2-11,15,24H,12-14,23H2,1H3,(H2,22,25,26)/t15-/m1/s1 InChI=1/C21H25N2O4S/c1-15(24)17-4-6-18(7-5-17)21-11-8-19(27-21)14-23-13-12-16-2-9-20(10-3-16)28(22,25)26/h2-11,15,24H,12-14,23H2,1H3,(H2,22,25,26)/t15-/m1/s1/f/h22H2 2481.0107169570 -1615.3537631 1-A 29331.3567 106 368 474 |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|A|A|A|A| -92.28649 -20.75713 -20.62951 -20.62903 -20.62900 -15.86153 -15.67340 -11.46135 -11.45290 -11.42025 -11.41513 -11.39235 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43 44 45 46 47 48 49 50 51 52 53 6 6 1 6 6 6 6 6 6 6 6 6 6 8 6 7 1 1 6 6 6 6 6 6 6 6 16 8 8 7 8 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 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 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 1.00783 4995.0267 50254.6608 53929.7985 0.99998 -0.00592 0.00081 0.00592 0.99998 -0.00053 -0.00081 0.00054 1.00000 1 0.01734 0.00172 0.00161 0.36131 0.03591 0.03346 13.41 15.90 24.47 32.96 43.53 56.01 68.37 88.58 104.59 134.31 152.88 175.25 197.29 222.00 255.21 282.49 296.79 306.15 329.38 383.53 398.64 426.30 459.80 472.60 475.92 513.41 521.39 599.60 602.85 627.41 649.62 652.24 652.65 681.30 710.52 740.94 779.48 791.92 859.30 872.78 922.03 977.63 991.96 999.96 1006.40 1036.31 1092.63 1095.61 1144.62 1173.51 1182.90 1194.78 1212.20 1268.60 1281.86 1322.94 1362.37 1364.36 1375.10 1378.38 1418.12 1422.20 1441.19 1450.12 1469.07 1496.38 1531.20 1551.15 1569.53 1586.66 1597.24 1600.10 1605.56 1606.71 1607.92 1614.92 1643.59 1658.29 1694.52 1722.16 1735.99 1741.14 1742.94 1752.44 1779.62 1801.55 1828.24 1844.98 1883.84 1887.29 1895.66 1902.05 1903.52 1931.52 1971.42 1982.78 2003.05 2037.53 2044.90 2101.90 2107.33 2123.19 2148.13 2157.70 2162.01 2179.36 2207.72 2245.81 2247.78 2248.95 2259.21 2275.36 2280.08 2337.92 2354.07 2355.79 2359.97 2371.80 2412.77 2417.33 2497.71 2544.19 2545.33 2551.84 2608.97 2618.07 2629.70 2634.93 4587.11 4611.75 4624.84 4684.48 4703.02 4708.32 4720.56 4734.43 4809.15 4818.50 4832.64 4836.61 4837.70 4858.22 4878.05 4915.92 4916.40 4926.44 4947.80 4984.95 5263.08 5354.85 5406.02 5570.54 5914.32 0.470974 0.496541 0.497485 0.408374 -1614.882789 -1614.857222 -1614.856278 -1614.945389 2.988798D-04 MUNgauss RevisionA2.0 retrievium 14-Aug-2020 DUDE C[C@H](c1ccc(cc1)c2ccc(o2)C[NH2+]CCc3ccc(cc3)S(=O)(=O)N)O C07541052 RHF 6-31G(d) (6D,10F) C1 401.153504 |X|Y|Z| 162.132122 50.304927 22.668811 56.968674 21 6 7 8 19 1 1 |36.858105| |12.457438|36.858105| |8.880809|17.510401|0.500000| |7.562283|12.559619|0.249551|36.858105| |5.870358|7.565311|0.198599|13.704863|36.858105| |4.251975|5.016853|0.131898|7.895763|13.789859|36.858105| |3.761589|4.414570|0.111087|6.806578|7.923600|13.689453|36.858105| |4.122274|5.006823|0.118353|7.915604|6.906892|7.951227|13.691236|36.858105| |5.535886|7.515532|0.159478|13.709412|7.969078|6.880665|7.903298|13.785711|36.858105| |2.936403|3.295334|0.085329|4.467332|5.077048|7.658941|12.996937|7.692503|5.081077|36.858105| |2.523146|2.813753|0.073046|3.613682|3.840349|5.051914|7.372889|6.106237|4.242660|14.111796|36.858105| |2.192229|2.383691|0.062923|2.941559|3.196028|4.102356|5.166735|4.272667|3.272848|8.534930|13.294354|36.858105| |2.271154|2.440863|0.065012|3.021562|3.437496|4.572554|5.352207|4.100563|3.221779|8.714319|8.605982|14.220223|36.858105| |2.689863|2.920133|0.077360|3.776483|4.520111|6.701945|7.902300|5.208641|3.965275|14.070721|8.632171|8.612998|14.070177|73.516695| |2.039082|2.147586|0.057955|2.569626|2.938892|3.718254|3.970498|3.182000|2.651350|5.358275|5.170202|7.335063|12.889208|14.151096|36.858105| |2.072844|2.124693|0.056920|2.514322|2.868172|3.542074|3.690026|3.018949|2.568145|4.622999|4.269470|5.349420|7.797619|11.617520|12.579356|53.358707| |2.041878|2.081745|0.055184|2.458347|2.737330|3.335814|3.599938|3.031538|2.560909|4.533541|4.370989|5.515724|7.247964|10.542824|9.216101|25.669101|0.500000| |2.301560|2.345420|0.062660|2.808589|3.276522|4.122750|4.176862|3.322135|2.828843|5.083010|4.355276|5.046990|7.406399|13.371415|9.255551|25.652674|0.329541|0.500000| |1.851870|1.876074|0.050798|2.158471|2.444570|2.891120|2.909410|2.461088|2.167681|3.419872|3.212847|3.859487|4.987652|7.875134|7.469947|17.262418|0.254807|0.254838|36.858105| |1.835924|1.820005|0.049043|2.062569|2.308523|2.652773|2.644648|2.293867|2.060150|2.976337|2.776428|3.167563|3.856669|6.502206|4.898422|10.364641|0.196726|0.196335|12.459513|36.858105| |1.636374|1.617478|0.043960|1.798599|1.996588|2.239694|2.208398|1.950063|1.783248|2.433647|2.300482|2.591242|3.042665|5.144140|3.774717|6.761074|0.129245|0.129184|7.629108|12.570426|36.858105| |1.481173|1.467370|0.039829|1.620857|1.772038|1.971930|1.973639|1.771813|1.622552|2.181154|2.112780|2.391748|2.717749|4.498955|3.309439|5.585712|0.112281|0.103635|5.752771|7.560151|13.713794|36.858105| |1.357106|1.343049|0.036647|1.467018|1.596286|1.752713|1.742351|1.578659|1.461505|1.899710|1.845210|2.061715|2.304982|3.854351|2.743153|4.378979|0.087284|0.083028|4.225159|5.018722|7.911846|13.766537|36.858105| |1.351956|1.334434|0.036636|1.448404|1.584410|1.726021|1.690082|1.528396|1.427535|1.818440|1.745577|1.925393|2.163979|3.687718|2.554562|4.016667|0.078192|0.078201|3.817681|4.448992|6.884516|7.973738|13.757064|36.858105| |1.465242|1.442703|0.039732|1.569040|1.736466|1.894216|1.827687|1.636055|1.531289|1.953789|1.843965|2.021356|2.312946|4.010932|2.744936|4.380992|0.083076|0.087350|4.226873|5.018772|7.911852|6.867314|7.905371|13.757378|36.858105| |1.624391|1.599592|0.043862|1.761060|1.969008|2.179261|2.099728|1.853744|1.719207|2.263760|2.110934|2.329662|2.730797|4.752455|3.312600|5.589948|0.103756|0.112389|5.757202|7.560437|13.714084|7.941857|6.867287|7.973705|13.766167|36.858105| |1.211829|1.196261|0.032975|1.284355|1.393524|1.499052|1.466444|1.341161|1.264088|1.561986|1.508981|1.646536|1.816938|3.110572|2.093462|3.169564|0.062185|0.062197|2.845103|3.145435|4.194136|4.733955|6.960223|10.731374|6.960212|4.733914|388.023441| |1.210106|1.196270|0.033173|1.279585|1.394724|1.493706|1.446598|1.319635|1.250018|1.530216|1.468777|1.592775|1.763645|3.047749|2.025111|3.020088|0.058419|0.059921|2.680477|2.885331|3.709044|3.857902|4.990397|7.379951|6.521101|4.444334|94.845227|73.516695| |1.144756|1.135526|0.031250|1.220415|1.316307|1.418865|1.401697|1.287899|1.209808|1.503021|1.469650|1.613383|1.760345|2.975189|2.024945|3.019964|0.059891|0.058423|2.680705|2.885382|3.709082|4.443356|6.517807|7.379831|4.991897|3.858600|94.845642|13.535288|73.516695| |1.184642|1.159303|0.031877|1.235920|1.331792|1.419208|1.388304|1.281039|1.215723|1.463721|1.411625|1.522056|1.666335|2.883322|1.881675|2.869148|0.057085|0.057081|2.501629|2.845535|3.649395|4.045629|5.442106|7.042979|5.436298|4.043202|82.492533|13.663089|13.664453|53.358707| |7.886594|13.585681|0.258935|8.071837|5.243121|4.011157|3.853015|4.660803|7.008047|2.992735|2.664555|2.245570|2.240319|4.634327|1.964425|2.623686|0.053005|0.058147|1.707256|1.654192|1.478871|1.357264|1.246871|1.233321|1.321006|1.454032|7.911020|1.972137|1.889284|1.469689|73.516695| |17.530981|8.810303|0.213105|5.504317|4.534117|3.466748|3.116641|3.389769|4.362774|2.523552|2.215809|1.952399|2.013645|4.156074|1.830859|2.530636|0.050893|0.056775|1.684143|1.676108|1.512310|1.377071|1.271278|1.270652|1.373176|1.508728|8.163921|2.042944|1.929254|1.533056|12.591229|0.500000| |17.566008|8.766313|0.212440|6.852252|6.299176|4.527123|3.804824|3.925808|4.917877|2.992369|2.526344|2.226722|2.354128|5.009636|2.138613|2.993736|0.059675|0.068666|1.973400|1.967777|1.750965|1.569620|1.435928|1.437827|1.571524|1.750951|9.125540|2.284384|2.141979|1.707616|10.092743|0.301677|0.500000| |17.570542|8.828308|0.173730|6.868702|5.223019|4.064936|3.795429|4.317562|5.784175|2.985964|2.590628|2.239123|2.298544|4.810899|2.051216|2.863042|0.058280|0.064781|1.868134|1.865167|1.652915|1.501574|1.370434|1.356704|1.463525|1.626004|8.626289|2.140377|2.041868|1.619308|12.657214|0.300551|0.300254|0.500000| |5.867990|7.028248|0.212046|8.903565|17.702041|8.966352|5.647093|4.968518|5.654576|4.132412|3.245049|2.819106|3.077799|6.980980|2.736893|3.672082|0.070705|0.085556|2.360952|2.247149|1.970923|1.741538|1.580625|1.585124|1.750003|1.975200|9.955964|2.509808|2.337899|1.823131|8.461436|0.130394|0.190021|0.135939|0.500000| |3.640910|4.100351|0.112591|5.635484|8.950920|17.735489|8.891039|5.646526|4.957652|7.040561|4.745235|4.155260|4.958596|13.318620|4.191081|5.393669|0.099746|0.130932|3.236987|2.912061|2.448047|2.122927|1.881276|1.864026|2.069348|2.403653|11.427655|2.861404|2.689854|2.053977|5.941686|0.085173|0.110633|0.095928|0.217186|0.500000| |3.502609|4.089781|0.098125|5.646526|4.970111|5.645583|8.890595|17.722421|8.966657|7.087191|6.675482|4.487468|4.037155|8.499433|3.102499|3.983281|0.083446|0.087317|2.384059|2.221737|1.892015|1.740036|1.549576|1.488311|1.577816|1.780128|9.306973|2.276960|2.248971|1.702912|7.203212|0.082650|0.091870|0.104064|0.107795|0.123932|0.500000| |5.321651|6.974923|0.145864|8.933582|5.664501|4.960315|5.637144|8.943219|17.772398|4.136689|3.696967|2.913975|2.812390|5.895449|2.352761|3.115449|0.064039|0.069016|1.959914|1.878653|1.642697|1.509457|1.367209|1.333536|1.420970|1.582408|8.454642|2.086703|2.029885|1.563322|14.264812|0.121652|0.124290|0.161677|0.124303|0.107678|0.216761|0.500000| |2.479704|2.795423|0.072029|3.540415|3.576250|4.420917|6.353955|6.201367|4.337015|8.797692|17.822642|8.497544|5.865498|10.451925|4.053249|4.730378|0.099980|0.097859|2.740542|2.425520|2.051507|1.909344|1.686471|1.597029|1.674899|1.892687|9.930243|2.416539|2.428253|1.788150|4.850566|0.060890|0.067658|0.071205|0.083860|0.111610|0.211583|0.108799|0.500000| |1.964044|2.121374|0.056218|2.550351|2.718618|3.340973|4.050643|3.557280|2.830099|5.826128|8.473455|17.783962|8.818043|10.429252|6.302474|6.423375|0.138751|0.118545|3.613483|2.978985|2.489258|2.352980|2.039638|1.886779|1.951559|2.221118|11.549588|2.778552|2.860846|2.038573|3.603895|0.049162|0.055141|0.055815|0.067708|0.093842|0.105872|0.071781|0.194666|0.500000| |2.030302|2.146945|0.058757|2.551704|2.977999|3.750663|3.801008|3.018930|2.569994|4.849500|4.474025|5.730608|8.901696|12.632422|17.609491|12.414028|0.181234|0.220985|7.031223|4.621052|3.731542|3.212686|2.720299|2.597983|2.844164|3.421473|15.205958|3.739861|3.645924|2.589724|3.462800|0.050812|0.059571|0.055997|0.078578|0.122344|0.080071|0.063098|0.100131|0.138834|0.500000| |1.841813|1.936714|0.052312|2.279479|2.546437|3.118527|3.364680|2.814689|2.372465|4.417064|4.606047|6.775160|8.956872|10.219679|17.651652|12.298942|0.221704|0.180847|6.837484|4.555112|3.672096|3.370113|2.804544|2.562446|2.682129|3.164502|15.025324|3.601193|3.697149|2.564565|3.195094|0.046368|0.053220|0.051617|0.066182|0.094958|0.077903|0.059501|0.104822|0.186577|0.299852|0.500000| |1.856822|1.889133|0.051702|2.165758|2.489564|2.937833|2.871973|2.405828|2.140593|3.315600|3.056203|3.596608|4.683526|7.688956|6.948113|12.413279|0.180451|0.220366|17.630157|8.771476|6.896203|5.093707|4.024758|3.857343|4.470981|6.098634|20.642634|5.010871|4.786767|3.416659|3.036513|0.047012|0.055282|0.051458|0.067768|0.093648|0.063897|0.053529|0.072608|0.092673|0.215548|0.170506|0.500000| |1.699644|1.730504|0.046889|1.977800|2.205891|2.583354|2.644557|2.277599|2.006166|3.133439|3.062524|3.772817|4.641751|6.961901|6.943307|12.409412|0.219733|0.180412|17.627610|8.768796|6.890959|6.087665|4.465757|3.855195|4.024393|5.094457|20.633825|4.784128|5.009413|3.415683|2.833230|0.043201|0.049831|0.047703|0.059008|0.079018|0.062176|0.050880|0.073549|0.102437|0.176060|0.208248|0.301491|0.500000| |1.807882|1.786549|0.047732|2.023782|2.227288|2.548474|2.600821|2.293872|2.051032|2.942014|2.800287|3.198344|3.769500|6.257871|4.574759|9.480983|0.211442|0.175262|8.846550|17.543312|8.883578|7.151590|4.729193|3.990232|4.213023|5.668150|20.766125|4.672208|4.879777|3.688552|2.911211|0.045852|0.053404|0.051553|0.059566|0.075971|0.062568|0.052339|0.068491|0.084650|0.113973|0.121824|0.172959|0.210963|0.500000| |2.000457|1.962617|0.052833|2.226534|2.520178|2.886728|2.816708|2.425560|2.195614|3.092281|2.796777|3.090685|3.793833|6.772172|4.578594|9.490780|0.176011|0.211249|8.849251|17.543474|8.882070|5.668759|4.213125|3.989821|4.727888|7.147969|20.764406|4.879598|4.671935|3.687946|3.133127|0.050482|0.060276|0.056389|0.068602|0.088674|0.064342|0.055244|0.067760|0.078936|0.122883|0.112782|0.210996|0.172959|0.302560|0.500000| |1.468061|1.458170|0.039378|1.616344|1.753189|1.958282|1.991536|1.798452|1.635627|2.224894|2.188768|2.503766|2.803869|4.554671|3.390803|5.718944|0.120390|0.103390|5.604899|6.996197|8.887040|17.702901|8.954882|5.667387|4.947964|5.640119|27.849293|5.754758|6.921573|4.727653|2.411955|0.037862|0.042950|0.041572|0.047433|0.058010|0.049527|0.042405|0.055076|0.069304|0.088612|0.098216|0.129920|0.175400|0.214232|0.143613|0.500000| |1.271858|1.260550|0.034370|1.371956|1.480884|1.619124|1.620950|1.481672|1.373551|1.767091|1.735675|1.937608|2.129566|3.539304|2.497393|3.889595|0.078815|0.073445|3.595188|4.090330|5.632354|8.904362|17.756922|8.922433|5.637636|4.952281|47.290491|8.178809|13.298733|7.322949|2.093997|0.033201|0.037180|0.035742|0.040630|0.047901|0.040643|0.035886|0.044418|0.053829|0.068267|0.071977|0.094459|0.108170|0.111981|0.096957|0.215557|0.500000| |1.440784|1.416196|0.039220|1.528690|1.693963|1.829774|1.747457|1.568236|1.480349|1.845837|1.733830|1.879315|2.140681|3.760352|2.499749|3.892046|0.073502|0.078902|3.597012|4.090329|5.632306|4.952313|5.637730|8.922920|17.757142|8.903970|47.292375|13.314854|8.182760|7.309704|2.301394|0.037673|0.043037|0.039762|0.047846|0.055599|0.041829|0.038194|0.043936|0.050254|0.072895|0.067385|0.108305|0.094470|0.096950|0.111946|0.107495|0.124200|0.500000| |1.748431|1.717062|0.047253|1.892903|2.144164|2.371992|2.242538|1.960722|1.826224|2.389229|2.185140|2.381394|2.829605|5.059548|3.396942|5.727173|0.103602|0.120636|5.612382|6.996708|8.887274|5.640141|4.947947|5.667339|8.954574|17.702886|27.848858|6.923667|5.756043|4.723869|2.746990|0.044976|0.052849|0.048343|0.060302|0.073625|0.051728|0.046382|0.054165|0.062115|0.099562|0.087393|0.175869|0.130012|0.143578|0.214052|0.123834|0.107494|0.215540|0.500000| 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