Version2.2 2021-02-10T23:57:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 15-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1COc2c3n1c(c(c(=O)c3cc(c2N4CC[NH+](CC4)C)F)C(=O)O)C(=O)[O-] C45329188 RHF 6-31G(d) (6D,7F) C[C@@H]1COc2c3n1c(c(c(=O)c3cc(c2N4CC[NH+](CC4)C)F)C(=O)O)C(=O)[O-] C01[X(C19H20F1N3O6)] 141 C1 475 C[NH+]1CCN(CC1)c1c(F)cc2c3c1OC[C@H](n3c(c(c2=O)C(=O)O)C(=O)[O-])C C[NH+]1CCN(CC1)c1c(F)cc2c3c1OC[C@H](n3c(c(c2=O)C(=O)O)C(=O)[O-])C C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc4C(=O)C(=C(N1c24)C([O-])=O)C(O)=O InChIKey=NQQVLJPOFYCHGX-SECBINFHSA-N InChI=1S/C19H20FN3O6/c1-9-8-29-17-13-10(7-11(20)14(17)22-5-3-21(2)4-6-22)16(24)12(18(25)26)15(19(27)28)23(9)13/h7,9H,3-6,8H2,1-2H3,(H,25,26)(H,27,28)/t9-/m1/s1 InChI=1/C19H20FN3O6/c1-9-8-29-17-13-10(7-11(20)14(17)22-5-3-21(2)4-6-22)16(24)12(18(25)26)15(19(27)28)23(9)13/h7,9H,3-6,8H2,1-2H3,(H,25,26)(H,27,28)/t9-/m1/s1/f/h21,25H C[C@@H]1COc2c3n1c(c(c(=O)c3cc(c2N4CC[NH+](CC4)C)F)C(=O)O)C(=O)[O-] C01[X(C19H20F1N3O6)] 141 C01 475 C[NH+]1CCN(CC1)c1c(F)cc2c3c1OC[C@H](n3c(c(c2=O)C(=O)O)C(=O)[O-])C C[NH]1CCN(CC1)[C]1[C]([CH][C]2[C]3[C]1OC[C@H](N3C(=[C]([C]2=O)C(=O)O)[C]([O])[O])C)F C[C@@H]1CO[C]2[C]([C](F)[CH][C]3[C]2N1C(=C(C(O)=O)C3=O)[C]([O])[O])N4CC[NH](C)CC4 InChIKey=NBZUHKJAQHCPDQ-SECBINFHSA-N InChI=1S/C19H20FN3O6/c1-9-8-29-17-13-10(7-11(20)14(17)22-5-3-21(2)4-6-22)16(24)12(18(25)26)15(19(27)28)23(9)13/h7,9,21H,3-6,8H2,1-2H3,(H,25,26)/t9-/m1/s1 InChI=1/C19H20FN3O6/c1-9-8-29-17-13-10(7-11(20)14(17)22-5-3-21(2)4-6-22)16(24)12(18(25)26)15(19(27)28)23(9)13/h7,9,21H,3-6,8H2,1-2H3,(H,25,26)/t9-/m1/s1/f/h25H 2935.3409551358 -1443.005309 1-A 13143.4074 106 369 475 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.33132 -20.60331 -20.54238 -20.49063 -20.48024 -20.41037 -20.40978 -15.79958 -15.62242 -15.58994 -11.39070 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35.61 42.76 51.46 66.72 100.47 107.51 127.81 154.53 175.16 199.53 208.40 240.05 271.89 280.89 296.66 320.85 344.83 360.94 380.56 392.00 409.96 417.07 446.84 486.82 494.94 512.48 513.73 597.02 605.07 614.84 653.14 668.98 698.53 710.10 759.92 769.26 792.30 836.48 851.85 860.77 896.00 914.89 925.69 1003.42 1038.61 1072.92 1089.41 1103.72 1126.89 1193.31 1202.36 1225.58 1257.95 1296.83 1300.65 1311.10 1382.51 1395.00 1430.32 1455.04 1458.33 1494.08 1510.47 1538.10 1548.93 1594.75 1603.60 1639.71 1646.91 1650.91 1724.03 1749.73 1763.94 1769.32 1820.83 1824.05 1833.40 1849.23 1873.57 1875.74 1909.46 1941.59 1958.67 1992.85 2007.56 2031.49 2031.91 2099.36 2109.81 2118.23 2146.15 2155.30 2157.98 2183.60 2188.77 2202.65 2223.81 2251.21 2263.78 2268.22 2268.85 2287.01 2293.88 2310.56 2334.16 2351.39 2360.55 2363.21 2365.35 2368.54 2372.22 2383.92 2385.39 2390.24 2406.47 2470.19 2583.16 2630.10 2739.77 2823.67 2919.11 4544.09 4556.82 4565.33 4620.73 4688.71 4689.01 4707.15 4712.51 4754.96 4755.57 4761.48 4772.28 4805.21 4809.43 4829.74 4838.85 4845.01 4936.89 5299.29 5846.07 0.418399 0.442327 0.443271 0.363815 -1442.586910 -1442.562982 -1442.562038 -1442.641494 2.664967D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE C[C@@H]1COc2c3n1c(c(c(=O)c3cc(c2N4CC[NH+](CC4)C)F)C(=O)O)C(=O)[O-] C45329188 RHF 6-31G(d) (6D,10F) C1 405.133614 |X|Y|Z| 48.929568 23.781056 100.908764 48.967786 19 6 7 8 15 3 1 |36.858105| |12.492988|36.858105| |9.022573|17.500250|0.500000| |7.565280|12.577192|0.250768|36.858105| |5.073748|7.898885|0.207516|13.379768|73.516695| |4.514399|7.041383|0.193339|8.058702|25.222612|36.858105| |5.030194|8.017201|0.207561|6.917515|14.035354|13.487745|36.858105| |7.363357|12.917787|0.257886|7.983012|12.086008|7.907653|13.781760|53.358707| |6.237051|7.483492|0.168729|5.294488|8.171632|5.221134|8.007768|18.911416|36.858105| |4.375819|5.111973|0.128854|4.029106|6.792415|4.571989|6.894363|10.937638|14.057020|36.858105| |3.647989|4.495205|0.120548|3.774532|6.927578|5.046967|7.686109|9.136616|7.753106|13.183243|36.858105| |2.983745|3.513403|0.096331|3.061000|5.684451|4.006975|5.334352|6.414924|5.329502|8.075661|15.778171|73.516695| |3.852176|5.225918|0.142987|4.608341|9.265393|7.892160|13.767459|10.743455|6.812312|7.743816|12.810784|14.454535|36.858105| |3.087313|4.000078|0.113096|3.820507|8.173441|6.798708|7.857560|7.016876|4.546399|5.087601|7.644872|12.119031|13.619243|36.858105| |2.977951|3.896400|0.111730|4.007145|9.380765|7.959131|6.917234|6.268852|3.838178|3.958436|5.116707|8.166463|8.064418|14.046959|36.858105| |3.413325|4.690891|0.134488|5.251849|14.495580|13.803233|7.895675|7.071411|3.985648|3.798035|4.474415|6.795989|6.873334|7.879139|13.629438|36.858105| |2.987450|3.873147|0.111389|4.606695|12.470941|7.865060|5.127247|5.367249|3.152990|2.978496|3.353935|5.306384|4.541227|5.126131|7.738080|13.376758|53.358707| |2.601857|3.227771|0.089287|3.863685|9.375985|5.609523|4.141462|4.549314|2.795013|2.675278|2.979422|4.820325|3.835249|4.362847|6.089421|7.843417|17.983943|36.858105| |2.385459|2.851481|0.079114|3.463970|7.926588|4.261136|3.284861|3.840128|2.394881|2.263763|2.443724|3.988119|2.999010|3.263159|4.165573|5.148865|10.756757|12.534109|36.858105| |2.199117|2.593242|0.074128|3.032261|6.792608|3.698280|2.926229|3.447450|2.168991|2.068659|2.244563|3.712652|2.719323|2.991678|3.792248|4.490212|9.172706|7.692314|12.641822|53.358707| |2.043967|2.400423|0.068682|2.735069|6.040612|3.430434|2.787110|3.257583|2.078683|2.015130|2.214858|3.715444|2.667696|3.012343|3.831858|4.273744|8.271275|7.200889|9.333135|25.689174|0.500000| |2.426970|2.910493|0.086010|3.362289|7.762176|4.211348|3.250556|3.793092|2.340193|2.217108|2.415487|3.959986|2.972547|3.249169|4.171175|5.139731|10.763874|6.620384|7.665806|17.211517|0.259265|36.858105| |2.653610|3.310355|0.099158|3.727175|9.111348|5.498979|4.074769|4.473346|2.711497|2.601409|2.930197|4.772544|3.781874|4.330762|6.106485|7.809430|17.995005|7.925219|6.616672|10.467236|0.200018|12.527719|36.858105| |1.989109|2.274827|0.064735|2.645159|5.615034|2.970278|2.439736|2.975663|1.903002|1.808120|1.925942|3.204033|2.265647|2.431818|2.932526|3.378352|6.151618|4.995294|7.670443|17.446055|0.260338|7.670409|4.994126|36.858105| |2.475038|3.083059|0.088724|3.212306|7.254333|5.299541|4.649573|4.732365|3.030679|3.153900|3.938557|6.740019|5.283751|8.121258|14.175339|8.167333|9.452646|6.199043|4.286229|5.544353|0.121280|4.333075|6.339972|3.094863|97.533100| |3.578862|3.806107|0.097462|3.143476|5.259443|3.370175|4.475643|6.906894|7.652240|12.701741|7.628638|11.975618|4.988383|3.840637|3.102471|2.947191|3.302526|2.240635|1.939589|2.432590|0.048668|1.890465|2.168079|1.588148|5.879887|36.858105| |3.186650|3.325923|0.083983|2.876603|4.806237|3.021717|3.832052|5.804180|5.963345|7.976477|5.779025|9.636842|4.189438|3.397405|2.816617|2.685643|3.070697|2.133227|1.859756|2.315076|0.046398|1.771954|2.007365|1.521372|5.447164|16.051710|73.516695| |3.284722|3.403512|0.090858|2.787301|4.697929|2.976706|3.817875|5.776656|5.781676|8.108566|6.161170|10.730175|4.254357|3.431713|2.808647|2.653903|3.020148|2.032823|1.780146|2.272077|0.045595|1.780750|2.033622|1.492546|5.431891|14.356053|15.356431|73.516695| |6.691409|6.153571|0.135811|4.665223|6.744905|3.923323|5.053384|10.290924|12.190375|7.511470|4.903903|6.922751|4.397170|3.334623|2.964350|3.124058|3.577577|2.398566|2.128136|2.626725|0.051162|2.053936|2.296734|1.732233|5.528336|6.493305|10.293690|9.139672|36.858105| |5.617015|4.857051|0.116479|3.738184|5.593341|3.255233|4.067004|7.520394|8.094241|6.426590|4.342309|6.466550|3.741916|2.939055|2.605707|2.692562|3.135041|2.106163|1.890459|2.371781|0.046448|1.858839|2.063868|1.578336|4.965890|6.607331|10.308254|10.331262|15.653372|73.516695| |6.539842|5.973999|0.126316|5.085385|7.056936|3.924136|4.740409|9.163267|8.252784|5.641936|4.159054|6.006250|3.991759|3.135514|2.881086|3.113508|3.639695|2.486612|2.227510|2.703790|0.052292|2.085817|2.299225|1.791973|5.414105|4.932688|8.546909|7.042222|15.551295|15.086965|73.516695| |17.684293|8.747395|0.174776|6.960931|8.234816|4.086883|4.491831|8.673933|5.833233|4.130478|3.393865|4.990217|3.527966|2.865710|2.769337|3.154686|3.815309|2.515567|2.325246|2.875979|0.054559|2.281020|2.461126|1.927215|5.238059|3.497964|5.737670|5.572748|7.212505|10.289954|14.684357|0.500000| |17.622767|8.785795|0.209813|5.505784|7.416616|3.974254|4.655948|9.203317|6.628459|4.715128|3.781285|5.531994|3.780206|3.004757|2.818501|3.111333|3.673246|2.362686|2.155649|2.736918|0.052521|2.216704|2.440568|1.822241|5.306194|3.956525|6.106550|6.645746|7.486805|12.458339|11.247524|0.303074|0.500000| |17.528118|9.012846|0.229007|6.824613|8.511613|4.089687|4.255307|7.517889|4.670049|3.566266|3.120449|4.667242|3.345044|2.792348|2.761611|3.196557|3.942473|2.510515|2.355392|3.001688|0.056528|2.460623|2.633997|2.019263|5.264599|3.002854|4.808229|5.032874|4.863946|7.774531|8.612064|0.298670|0.301729|0.500000| |6.669822|8.912367|0.175840|17.600044|16.427552|6.728702|6.206718|9.962753|5.330206|4.039109|3.693618|5.347435|4.366871|3.627967|3.741847|4.712116|5.684627|3.748678|3.366803|3.897939|0.072289|3.045196|3.329899|2.523158|6.844613|3.209330|5.364775|4.931854|4.971556|6.836962|10.555025|0.198503|0.139729|0.159088|0.500000| |7.032515|8.810015|0.211311|17.626292|16.920659|5.959379|5.076354|7.731733|4.211049|3.336231|3.141817|4.679484|3.711230|3.216939|3.424553|4.403864|5.685459|3.548697|3.361693|4.093912|0.074305|3.361771|3.547535|2.695243|6.439043|2.717227|4.462060|4.388327|3.944334|5.888258|7.629689|0.180974|0.141335|0.206610|0.298914|0.500000| |2.697036|3.333720|0.094232|3.159886|6.494065|4.917881|5.622963|5.693973|3.953570|4.650856|7.094430|13.570694|8.890185|17.774771|8.942874|5.607881|5.648689|3.724646|2.881387|3.659515|0.076535|2.871845|3.705088|2.223119|16.333725|3.751897|5.966970|6.089159|3.008730|4.840477|4.993778|0.070206|0.074220|0.068239|0.084596|0.075830|0.500000| |2.331325|2.840696|0.079083|3.248424|7.476593|4.683136|3.724458|4.094635|2.591421|2.550036|2.897545|4.815130|3.662952|4.392893|6.144554|6.605643|12.223036|17.443815|8.839973|9.317203|0.208972|5.737719|7.020734|4.597768|16.434987|2.166398|3.681542|3.514689|2.222725|3.511142|4.050450|0.062629|0.059862|0.062297|0.088143|0.082989|0.108253|0.500000| |2.736394|3.404297|0.090988|4.167789|9.902362|5.900247|4.430152|4.898051|3.013657|2.861262|3.146500|5.024326|4.039780|4.435193|5.828642|7.422013|12.537115|17.625872|8.994732|7.628154|0.145523|4.963066|5.721795|4.149348|12.321022|2.387197|4.082973|3.781559|2.594188|3.988330|4.867117|0.074757|0.068555|0.072169|0.117475|0.103558|0.104405|0.301910|0.500000| |2.153404|2.518112|0.069118|3.006327|6.539644|3.562749|2.881103|3.428565|2.189245|2.088493|2.243731|3.706933|2.686884|2.923461|3.604097|4.179591|7.701131|8.759847|17.613595|12.355612|0.225258|5.603870|4.955100|7.155176|8.529989|1.818456|3.134480|2.965670|1.972808|3.131999|3.688414|0.059013|0.054475|0.058870|0.083222|0.081143|0.073381|0.214325|0.210412|0.500000| |2.578464|3.073388|0.084522|3.893539|8.872986|4.398509|3.345543|4.011236|2.470812|2.285783|2.415458|3.890313|2.948104|3.085949|3.821327|4.911820|9.700898|8.849018|17.636192|12.401354|0.182071|7.007586|5.833586|7.076351|8.383051|1.953325|3.328346|3.180593|2.223031|3.491075|4.186571|0.070162|0.063692|0.071392|0.105031|0.107743|0.075037|0.173341|0.216865|0.298903|0.500000| |2.205240|2.587073|0.077157|2.895781|6.384864|3.513726|2.842177|3.372472|2.119853|2.027581|2.207093|3.668870|2.654824|2.906298|3.609770|4.170935|7.704598|4.956435|5.603827|12.358738|0.225250|17.612034|8.758629|7.156349|8.652032|1.751495|2.918336|2.967026|1.875574|3.056270|3.360029|0.057454|0.056658|0.062542|0.073098|0.081146|0.073031|0.128993|0.109014|0.126609|0.143491|0.500000| |2.631448|3.148117|0.093165|3.749669|8.642260|4.343237|3.308923|3.957178|2.410374|2.237359|2.387894|3.863867|2.922656|3.073912|3.825556|4.903665|9.706256|5.837902|7.009335|12.406534|0.182100|17.636063|8.841906|7.078079|8.452345|1.902760|3.168059|3.181596|2.138197|3.427639|3.890078|0.068582|0.065759|0.075269|0.092740|0.107744|0.074814|0.133356|0.131159|0.143513|0.211364|0.298914|0.500000| |2.842005|3.575721|0.111730|3.886955|9.382721|5.682644|4.291980|4.738061|2.841011|2.711618|3.048752|4.932164|3.933920|4.377176|5.853205|7.369278|12.536290|5.720246|4.959583|7.625764|0.145522|8.989153|17.621489|4.148079|12.700090|2.242862|3.640894|3.783983|2.385737|3.836102|4.183622|0.071660|0.072968|0.079119|0.093313|0.103462|0.103444|0.143148|0.128231|0.108969|0.131025|0.210417|0.216545|0.500000| |2.370438|2.899616|0.086186|3.159941|7.329151|4.611317|3.670488|4.033700|2.519137|2.480593|2.847720|4.761855|3.610939|4.354227|6.155897|6.577607|12.218466|7.017851|5.737474|9.322852|0.209152|8.845077|17.453876|4.599948|16.972366|2.095588|3.461858|3.514875|2.135108|3.443884|3.772623|0.061449|0.061592|0.064871|0.080292|0.082959|0.107505|0.206034|0.143106|0.129013|0.133331|0.214471|0.173355|0.302057|0.500000| |2.095597|2.380903|0.067553|2.818781|5.913637|3.011735|2.462058|3.050783|1.939197|1.818258|1.910913|3.151110|2.241773|2.353900|2.801589|3.303739|5.918148|4.622628|6.980358|12.363669|0.181510|6.978675|4.620694|17.649308|6.434622|1.594911|2.715371|2.661793|1.781197|2.879041|3.297787|0.056540|0.052833|0.059679|0.074461|0.081582|0.059329|0.112929|0.111118|0.174659|0.212598|0.174637|0.212598|0.111049|0.112955|0.500000| |1.869034|2.119751|0.061016|2.409459|5.046721|2.706309|2.262949|2.771334|1.785782|1.707455|1.822745|3.055877|2.124892|2.288252|2.729799|3.070301|5.402352|4.161366|5.585101|12.321760|0.223826|7.081186|4.660321|17.641824|6.558760|1.508289|2.561507|2.542253|1.626781|2.658205|2.965930|0.050002|0.047974|0.052965|0.063339|0.068386|0.058713|0.110539|0.096898|0.145530|0.143881|0.219265|0.175486|0.111479|0.123523|0.299263|0.500000| 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