Version2.0 2020-07-29T23:54:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-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 2481.0171541062 -1615.3537631 1-A 29330.9043 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 -20.75714 -20.62951 -20.62903 -20.62900 -15.86152 -15.67340 -11.46134 -11.45290 -11.42025 -11.41514 -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 4995.1325 50253.7665 53928.8796 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 0.36130 0.03591 0.03347 13.45 16.11 24.51 33.01 43.55 56.04 68.38 88.58 104.62 134.33 152.89 175.26 197.28 222.00 255.32 282.53 296.78 306.14 329.39 383.54 398.62 426.19 459.80 472.57 475.92 513.41 521.38 599.59 602.85 627.41 649.62 652.23 652.65 681.31 710.52 740.94 779.48 791.93 859.30 872.80 922.03 977.64 991.97 999.96 1006.40 1036.32 1092.63 1095.60 1144.63 1173.52 1182.91 1194.77 1212.20 1268.59 1281.85 1322.93 1362.37 1364.35 1375.10 1378.37 1418.08 1422.18 1441.16 1450.11 1469.06 1496.38 1531.20 1551.14 1569.52 1586.66 1597.24 1600.10 1605.55 1606.71 1607.92 1614.91 1643.58 1658.28 1694.53 1722.16 1735.96 1741.13 1742.93 1752.45 1779.63 1801.54 1828.23 1844.97 1883.83 1887.29 1895.66 1902.05 1903.52 1931.53 1971.42 1982.78 2003.07 2037.53 2044.89 2101.89 2107.33 2123.18 2148.11 2157.70 2162.00 2179.37 2207.72 2245.80 2247.77 2248.94 2259.21 2275.36 2280.08 2337.91 2354.06 2355.79 2359.97 2371.80 2412.77 2417.33 2497.70 2544.18 2545.33 2551.83 2608.97 2618.07 2629.69 2634.92 4587.14 4611.76 4624.85 4684.49 4703.04 4708.34 4720.57 4734.44 4809.17 4818.53 4832.67 4836.62 4837.70 4858.23 4878.05 4915.93 4916.39 4926.43 4947.80 4984.96 5263.10 5354.88 5405.96 5570.49 5914.39 0.470974 0.496541 0.497485 0.408393 -1614.882789 -1614.857223 -1614.856278 -1614.945370 2.988160D-04 MUNgauss RevisionA2.0 retrievium 29-Jul-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| 162.130542 50.305138 22.669666 56.969285 21 6 7 8 19 1 1 |36.858105| |12.457362|36.858105| |8.880801|17.510438|0.500000| |7.562299|12.559625|0.249551|36.858105| |5.869939|7.565258|0.198606|13.704910|36.858105| |4.251823|5.016836|0.131899|7.895775|13.789798|36.858105| |3.761611|4.414579|0.111086|6.806598|7.923600|13.689507|36.858105| |4.122445|5.006847|0.118351|7.915598|6.906865|7.951204|13.691175|36.858105| |5.536264|7.515589|0.159474|13.709324|7.969052|6.880662|7.903320|13.785784|36.858105| |2.936420|3.295343|0.085329|4.467348|5.077054|7.658969|12.996997|7.692531|5.081101|36.858105| |2.523185|2.813769|0.073045|3.613703|3.840362|5.051938|7.372925|6.106291|4.242696|14.111738|36.858105| |2.192246|2.383701|0.062923|2.941573|3.196035|4.102371|5.166761|4.272698|3.272871|8.534968|13.294404|36.858105| |2.271150|2.440871|0.065012|3.021576|3.437503|4.572573|5.352247|4.100592|3.221799|8.714417|8.606003|14.220179|36.858105| |2.689847|2.920141|0.077361|3.776501|4.520122|6.701978|7.902365|5.208670|3.965297|14.070819|8.632097|8.612913|14.070105|73.516695| |2.039069|2.147593|0.057955|2.569640|2.938898|3.718268|3.970532|3.182028|2.651370|5.358334|5.170224|7.335074|12.889300|14.151213|36.858105| |2.072844|2.124712|0.056921|2.514354|2.868187|3.542100|3.690104|3.019021|2.568194|4.623125|4.269565|5.349522|7.797712|11.617750|12.579267|53.358707| |2.041891|2.081768|0.055185|2.458381|2.737344|3.335837|3.600025|3.031626|2.560967|4.533688|4.371137|5.515904|7.248068|10.543001|9.216086|25.669129|0.500000| |2.301559|2.345449|0.062661|2.808638|3.276551|4.122800|4.176992|3.322241|2.828915|5.083207|4.355404|5.047108|7.406533|13.371882|9.255561|25.652710|0.329540|0.500000| |1.851870|1.876092|0.050799|2.158499|2.444586|2.891141|2.909461|2.461139|2.167719|3.419936|3.212890|3.859521|4.987674|7.875244|7.469885|17.262443|0.254807|0.254839|36.858105| |1.835932|1.820029|0.049044|2.062602|2.308539|2.652792|2.644707|2.293932|2.060200|2.976406|2.776486|3.167611|3.856693|6.502295|4.898394|10.364636|0.196728|0.196334|12.459445|36.858105| |1.636379|1.617498|0.043961|1.798626|1.996601|2.239709|2.208437|1.950109|1.783286|2.433690|2.300516|2.591267|3.042677|5.144195|3.774700|6.761078|0.129245|0.129184|7.629103|12.570429|36.858105| |1.481179|1.467386|0.039829|1.620878|1.772048|1.971941|1.973669|1.771850|1.622583|2.181187|2.112808|2.391769|2.717757|4.498992|3.309428|5.585712|0.112281|0.103635|5.752762|7.560156|13.713829|36.858105| |1.357109|1.343062|0.036648|1.467035|1.596294|1.752721|1.742372|1.578687|1.461528|1.899731|1.845228|2.061726|2.304984|3.854375|2.743141|4.378974|0.087284|0.083027|4.225148|5.018715|7.911829|13.766482|36.858105| |1.351957|1.334449|0.036636|1.448422|1.584419|1.726030|1.690104|1.528423|1.427559|1.818460|1.745591|1.925401|2.163982|3.687743|2.554553|4.016669|0.078192|0.078201|3.817680|4.448994|6.884520|7.973756|13.757129|36.858105| |1.465241|1.442721|0.039733|1.569062|1.736479|1.894229|1.827713|1.636086|1.531317|1.953814|1.843982|2.021365|2.312951|4.010968|2.744926|4.380999|0.083076|0.087350|4.226880|5.018777|7.911859|6.867322|7.905360|13.757309|36.858105| |1.624391|1.599613|0.043863|1.761088|1.969023|2.179277|2.099763|1.853785|1.719243|2.263795|2.110958|2.329676|2.730804|4.752504|3.312584|5.589953|0.103756|0.112389|5.757206|7.560427|13.714023|7.941851|6.867268|7.973699|13.766224|36.858105| |1.211830|1.196273|0.032976|1.284369|1.393532|1.499059|1.466459|1.341181|1.264107|1.561999|1.508989|1.646538|1.816937|3.110587|2.093451|3.169562|0.062185|0.062197|2.845098|3.145438|4.194143|4.733965|6.960250|10.731414|6.960222|4.733923|388.023441| |1.210092|1.196274|0.033174|1.279593|1.394725|1.493710|1.446612|1.319651|1.250031|1.530233|1.468793|1.592792|1.763662|3.047780|2.025132|3.020112|0.058419|0.059922|2.680508|2.885325|3.709033|3.857939|4.990488|7.379916|6.520848|4.444251|94.844916|73.516695| |1.144753|1.135528|0.031250|1.220416|1.316299|1.418853|1.401694|1.287904|1.209815|1.503013|1.469638|1.613360|1.760312|2.975155|2.024890|3.019914|0.059890|0.058422|2.680644|2.885369|3.709069|4.443408|6.518019|7.379836|4.991789|3.858544|94.845668|13.535331|73.516695| |1.184673|1.159341|0.031878|1.235960|1.331830|1.419244|1.388340|1.281076|1.215761|1.463751|1.411642|1.522062|1.666345|2.883373|1.881676|2.869165|0.057085|0.057082|2.501643|2.845565|3.649437|4.045501|5.441737|7.043015|5.436754|4.043417|82.491506|13.663185|13.664059|53.358707| |7.886517|13.585694|0.258936|8.071856|5.243217|4.011207|3.853038|4.660781|7.007908|2.992756|2.664583|2.245589|2.240335|4.634356|1.964438|2.623702|0.053005|0.058147|1.707267|1.654203|1.478881|1.357271|1.246878|1.233329|1.321017|1.454044|7.911073|1.972141|1.889283|1.469725|73.516695| |17.531016|8.810277|0.213105|5.504325|4.533917|3.466662|3.116655|3.389869|4.362969|2.523564|2.215837|1.952412|2.013642|4.156056|1.830850|2.530637|0.050893|0.056775|1.684144|1.676116|1.512315|1.377077|1.271282|1.270654|1.373177|1.508729|8.163936|2.042920|1.929250|1.533098|12.591115|0.500000| |17.566021|8.766288|0.212440|6.852272|6.298526|4.526884|3.804842|3.925982|4.918200|2.992382|2.526378|2.226734|2.354117|5.009591|2.138594|2.993743|0.059676|0.068666|1.973402|1.967797|1.750978|1.569635|1.435937|1.437833|1.571527|1.750956|9.125572|2.284356|2.141977|1.707673|10.092694|0.301677|0.500000| |17.570541|8.828312|0.173730|6.868755|5.222622|4.064767|3.795480|4.317869|5.784832|2.986003|2.590704|2.239158|2.298540|4.810857|2.051197|2.863019|0.058280|0.064780|1.868115|1.865151|1.652899|1.501565|1.370424|1.356690|1.463506|1.625982|8.626213|2.140330|2.041848|1.619329|12.657122|0.300551|0.300254|0.500000| |5.867206|7.028168|0.212063|8.903592|17.702074|8.966315|5.647092|4.968507|5.654567|4.132413|3.245057|2.819109|3.077799|6.980981|2.736890|3.672074|0.070705|0.085556|2.360951|2.247142|1.970920|1.741535|1.580622|1.585123|1.750004|1.975200|9.955967|2.509796|2.337872|1.823179|8.461648|0.130382|0.189978|0.135921|0.500000| |3.640728|4.100328|0.112593|5.635485|8.950881|17.735481|8.891071|5.646518|4.957650|7.040592|4.745256|4.155274|4.958614|13.318677|4.191084|5.393648|0.099745|0.130931|3.236980|2.912042|2.448036|2.122920|1.881270|1.864021|2.069343|2.403644|11.427630|2.861398|2.689809|2.054019|5.941765|0.085170|0.110625|0.095922|0.217184|0.500000| |3.502784|4.089795|0.098123|5.646511|4.970097|5.645581|8.890592|17.722426|8.966645|7.087241|6.675574|4.487522|4.037200|8.499504|3.102539|3.983404|0.083449|0.087320|2.384122|2.221816|1.892070|1.740083|1.549611|1.488344|1.577853|1.780175|9.307143|2.276997|2.248992|1.702963|7.203125|0.082653|0.091875|0.104074|0.107795|0.123932|0.500000| |5.322239|6.975042|0.145859|8.933577|5.664499|4.960313|5.637143|8.943217|17.772392|4.136697|3.696988|2.913991|2.812403|5.895470|2.352776|3.115506|0.064041|0.069017|1.959948|1.878701|1.642733|1.509487|1.367233|1.333559|1.420998|1.582442|8.454777|2.086727|2.029902|1.563372|14.264150|0.121661|0.124302|0.161708|0.124303|0.107678|0.216760|0.500000| |2.479769|2.795449|0.072028|3.540444|3.576273|4.420949|6.353988|6.201429|4.337063|8.797662|17.822654|8.497552|5.865505|10.451876|4.053260|4.730468|0.099983|0.097862|2.740576|2.425571|2.051538|1.909370|1.686488|1.597043|1.674915|1.892709|9.930298|2.416564|2.428236|1.788170|4.850636|0.060892|0.067659|0.071208|0.083860|0.111610|0.211586|0.108800|0.500000| |1.964062|2.121382|0.056218|2.550361|2.718625|3.340985|4.050657|3.557299|2.830115|5.826139|8.473460|17.783958|8.818030|10.429189|6.302474|6.423462|0.138754|0.118547|3.613501|2.979022|2.489276|2.352996|2.039645|1.886783|1.951563|2.221126|11.549573|2.778583|2.860797|2.038569|3.603925|0.049162|0.055141|0.055816|0.067708|0.093842|0.105873|0.071781|0.194666|0.500000| |2.030272|2.146943|0.058757|2.551707|2.977996|3.750663|3.801011|3.018932|2.569998|4.849494|4.473981|5.730531|8.901655|12.632448|17.609514|12.414000|0.181234|0.220986|7.031189|4.621018|3.731522|3.212677|2.720288|2.597972|2.844151|3.421450|15.205870|3.739904|3.645804|2.589740|3.462821|0.050811|0.059570|0.055996|0.078577|0.122344|0.080072|0.063098|0.100130|0.138832|0.500000| |1.841807|1.936721|0.052313|2.279491|2.546444|3.118541|3.364707|2.814713|2.372483|4.417108|4.606074|6.775196|8.956953|10.219741|17.651684|12.298824|0.221703|0.180846|6.837354|4.555066|3.672059|3.370084|2.804518|2.562423|2.682106|3.164469|15.025169|3.601232|3.697023|2.564537|3.195117|0.046368|0.053220|0.051616|0.066182|0.094958|0.077904|0.059501|0.104823|0.186578|0.299852|0.500000| |1.856814|1.889151|0.051703|2.165785|2.489583|2.937857|2.872015|2.405868|2.140626|3.315644|3.056219|3.596605|4.683522|7.689050|6.948011|12.413285|0.180452|0.220368|17.630170|8.771452|6.896200|5.093699|4.024746|3.857340|4.470991|6.098648|20.642576|5.010939|4.786605|3.416713|3.036539|0.047012|0.055281|0.051457|0.067768|0.093648|0.063898|0.053530|0.072608|0.092673|0.215544|0.170501|0.500000| |1.699644|1.730517|0.046889|1.977820|2.205903|2.583370|2.644592|2.277636|2.006194|3.133483|3.062553|3.772837|4.641765|6.961971|6.943284|12.409440|0.219733|0.180412|17.627634|8.768776|6.890955|6.087648|4.465742|3.855193|4.024397|5.094458|20.633759|4.784227|5.009272|3.415653|2.833246|0.043201|0.049831|0.047703|0.059008|0.079018|0.062177|0.050880|0.073550|0.102437|0.176061|0.208244|0.301490|0.500000| |1.807896|1.786572|0.047734|2.023813|2.227298|2.548489|2.600880|2.293942|2.051084|2.942088|2.800361|3.198412|3.769531|6.257948|4.574747|9.480965|0.211443|0.175261|8.846516|17.543326|8.883595|7.151612|4.729195|3.990240|4.213028|5.668144|20.766183|4.672200|4.879816|3.688545|2.911223|0.045852|0.053405|0.051553|0.059566|0.075970|0.062570|0.052340|0.068493|0.084652|0.113973|0.121823|0.172959|0.210963|0.500000| |2.000467|1.962649|0.052835|2.226578|2.520198|2.886751|2.816782|2.425641|2.195678|3.092363|2.796842|3.090735|3.793856|6.772276|4.578562|9.490764|0.176012|0.211247|8.849214|17.543485|8.882071|5.668767|4.213123|3.989824|4.727891|7.147957|20.764452|4.879542|4.671929|3.688043|3.133150|0.050483|0.060276|0.056389|0.068602|0.088673|0.064345|0.055245|0.067761|0.078937|0.122881|0.112781|0.210995|0.172959|0.302559|0.500000| 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|1.440782|1.416214|0.039221|1.528713|1.693977|1.829788|1.747482|1.568265|1.480376|1.845860|1.733845|1.879322|2.140687|3.760387|2.499743|3.892056|0.073503|0.078902|3.597023|4.090335|5.632312|4.952316|5.637723|8.922873|17.757134|8.904012|47.292306|13.313738|8.182499|7.310670|2.301415|0.037673|0.043037|0.039761|0.047846|0.055599|0.041830|0.038195|0.043937|0.050254|0.072895|0.067384|0.108305|0.094470|0.096950|0.111946|0.107495|0.124200|0.500000| |1.748428|1.717087|0.047254|1.892936|2.144185|2.372014|2.242581|1.960769|1.826265|2.389270|2.185167|2.381410|2.829616|5.059611|3.396929|5.727189|0.103602|0.120636|5.612401|6.996708|8.887260|5.640141|4.947937|5.667330|8.954578|17.702887|27.848884|6.923494|5.755943|4.724175|2.747017|0.044976|0.052849|0.048342|0.060302|0.073625|0.051730|0.046383|0.054165|0.062116|0.099562|0.087392|0.175870|0.130012|0.143578|0.214051|0.123834|0.107494|0.215540|0.500000| 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