Version2.0 2020-07-29T19:35:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(cc1Cl)OC)NC(=O)[C@@H](C)OC(=O)c2cc(ccc2N)[N+](=O)[O-] C07206895 RHF 6-31G(d) (6D,7F) Cc1cc(c(cc1Cl)OC)NC(=O)[C@@H](C)OC(=O)c2cc(ccc2N)[N+](=O)[O-] C01[X(C18H18Cl1N3O6)] 132 C1 460 COc1cc(Cl)c(cc1NC(=O)[C@H](OC(=O)c1cc(ccc1N)[N+](=O)[O-])C)C COc1cc(Cl)c(cc1NC(=O)[C@H](OC(=O)c1cc(ccc1N)[N+](=O)[O-])C)C COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)c2cc(ccc2N)[N+]([O-])=O InChIKey=BTHACHQZBDUZOR-SNVBAGLBSA-N InChI=1S/C18H18ClN3O6/c1-9-6-15(16(27-3)8-13(9)19)21-17(23)10(2)28-18(24)12-7-11(22(25)26)4-5-14(12)20/h4-8,10H,20H2,1-3H3,(H,21,23)/t10-/m1/s1 InChI=1/C18H18ClN3O6/c1-9-6-15(16(27-3)8-13(9)19)21-17(23)10(2)28-18(24)12-7-11(22(25)26)4-5-14(12)20/h4-8,10H,20H2,1-3H3,(H,21,23)/t10-/m1/s1/f/h21H Cc1cc(c(cc1Cl)OC)NC(=O)[C@@H](C)OC(=O)c2cc(ccc2N)[N+](=O)[O-] C01[X(C18H18Cl1N3O6)] 132 C01 460 COc1cc(Cl)c(cc1NC(=O)[C@H](OC(=O)c1cc(ccc1N)[N+](=O)[O-])C)C CO[C]1[CH][C]([C]([CH][C]1NC(=O)[C@H](OC(=O)[C]1[CH][C]([CH][CH][C]1[NH2])[N]([O])[O])C)C)Cl CO[C]1[CH][C](Cl)[C](C)[CH][C]1NC(=O)[C@@H](C)OC(=O)[C]2[CH][C]([CH][CH][C]2N)N([O])[O] InChIKey=BTHACHQZBDUZOR-SNVBAGLBSA-N InChI=1S/C18H18ClN3O6/c1-9-6-15(16(27-3)8-13(9)19)21-17(23)10(2)28-18(24)12-7-11(22(25)26)4-5-14(12)20/h4-8,10H,20H2,1-3H3,(H,21,23)/t10-/m1/s1 InChI=1/C18H18ClN3O6/c1-9-6-15(16(27-3)8-13(9)19)21-17(23)10(2)28-18(24)12-7-11(22(25)26)4-5-14(12)20/h4-8,10H,20H2,1-3H3,(H,21,23)/t10-/m1/s1/f/h21H 2643.8729047235 -1764.037354 1-A 18317.0543 106 354 460 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82500 -20.62605 -20.61446 -20.58676 -20.58595 -20.56780 -20.54399 -15.84405 -15.61453 -15.59673 -11.40525 -11.36710 -11.33438 -11.31998 -11.31515 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12.00000 15.99491 12.00000 1.00783 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 15.99491 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 6342.7308 28849.6975 33306.1905 1.00000 0.00221 0.00126 -0.00222 0.99997 0.00748 -0.00125 -0.00748 0.99997 1 0.01366 0.00300 0.00260 0.28454 0.06256 0.05419 9.37 21.11 26.54 63.94 67.28 86.18 93.92 103.88 109.08 134.02 165.28 198.25 211.63 222.97 252.38 268.43 285.73 299.13 349.36 352.21 370.67 387.27 400.27 417.76 454.73 464.70 476.10 518.83 550.60 554.72 569.65 636.44 652.74 664.05 706.53 719.32 735.12 752.61 811.63 824.80 883.31 901.42 906.67 923.97 1012.11 1017.13 1023.88 1095.80 1120.79 1143.64 1146.40 1170.70 1201.95 1241.23 1266.43 1284.72 1309.89 1335.76 1365.09 1397.40 1403.81 1482.53 1497.39 1513.35 1563.78 1604.20 1612.92 1623.65 1643.07 1665.53 1689.63 1698.69 1728.29 1760.32 1790.94 1795.05 1821.78 1850.09 1861.24 1861.48 1908.09 1928.86 1943.12 1953.03 2036.65 2060.97 2104.43 2114.75 2122.51 2160.47 2219.98 2242.46 2256.39 2266.86 2272.67 2334.02 2340.27 2347.23 2354.25 2361.99 2363.84 2373.41 2387.65 2390.51 2409.95 2485.35 2503.21 2571.48 2578.34 2615.80 2617.54 2663.46 2795.74 2850.01 4627.72 4630.45 4637.65 4710.05 4728.92 4736.44 4745.46 4751.54 4777.47 4797.15 4853.41 4930.58 4943.42 4965.34 4976.18 5519.33 5593.44 5710.86 0.378079 0.403838 0.404782 0.317188 -1763.659275 -1763.633516 -1763.632572 -1763.720166 2.937917D-04 MUNgauss RevisionA2.0 retrievium 29-Jul-2020 DUDE Cc1cc(c(cc1Cl)OC)NC(=O)[C@@H](C)OC(=O)c2cc(ccc2N)[N+](=O)[O-] C07206895 RHF 6-31G(d) (6D,10F) C1 407.088413 |X|Y|Z| 55.187701 25.813548 120.851131 55.630578 17 6 7 8 15 1 1 |36.858105| |12.619039|36.858105| |7.565497|13.632454|36.858105| |5.012045|7.846676|13.803194|36.858105| |4.418670|6.799150|7.940198|13.591628|36.858105| |4.986679|7.861937|6.900842|7.924732|13.850563|36.858105| |7.513159|13.813820|8.032793|6.902593|7.973208|13.709227|36.858105| |6.162161|6.999207|4.761266|4.226512|4.792548|7.091025|10.897216|448.794386| |3.363898|4.585323|5.290514|8.167385|14.054585|7.880868|5.201617|29.970620|73.516695| |2.912255|3.770135|3.983001|5.239796|7.983762|6.723765|4.512862|28.825166|24.141803|36.858105| |3.820258|5.089285|7.716333|13.541325|7.994305|5.213056|4.574450|25.874700|12.998839|4.757199|53.358707| |3.527103|4.299614|6.274762|7.659688|5.166723|3.906942|3.694483|22.190237|8.590112|3.572424|19.129491|36.858105| |3.873428|4.477124|6.549191|6.512260|4.435460|3.605019|3.628502|22.133877|7.001687|3.053164|11.431649|15.934742|73.516695| |2.749864|3.218595|4.201104|5.035429|4.012787|3.145111|2.916144|18.469837|7.361697|3.240282|10.747653|12.461027|14.240204|36.858105| |2.579088|3.059197|3.888220|4.883683|4.147906|3.197585|2.869696|18.261619|8.141213|3.585598|10.348861|8.783082|10.472057|17.646494|0.500000| |2.526635|2.889283|3.625683|4.163785|3.468582|2.818034|2.639931|17.127392|6.366399|2.915856|7.799348|7.610091|10.983679|12.508607|0.245670|36.858105| |2.544035|2.864224|3.618748|4.025506|3.281304|2.696380|2.571047|16.734420|5.890585|2.708946|7.498459|8.116161|12.555043|13.431819|0.259689|7.881219|73.516695| |2.181223|2.427286|2.943066|3.271319|2.818082|2.362718|2.235229|14.915234|5.207204|2.482153|5.765938|5.350014|8.441286|8.064703|0.211948|6.062620|25.633834|36.858105| |2.030295|2.279561|2.723674|3.101289|2.766197|2.312043|2.146690|14.414828|5.293646|2.562491|5.446632|4.683600|7.102134|7.147658|0.223655|5.852924|15.318443|15.878699|73.516695| |2.026029|2.194196|2.595378|2.769913|2.411314|2.084172|2.011536|13.698683|4.364584|2.128751|4.588147|4.128921|7.099149|5.198439|0.134967|4.334461|14.532844|12.893547|14.248500|36.858105| |2.148738|2.281405|2.696117|2.774636|2.372678|2.078809|2.050674|13.998089|4.170351|2.027813|4.469182|4.099194|7.599670|4.660360|0.115025|3.934740|12.660516|7.674885|9.408566|13.671619|36.858105| |1.950038|2.029041|2.332368|2.357637|2.057569|1.842616|1.835006|12.785883|3.602763|1.786335|3.656073|3.204270|6.009492|3.489361|0.088823|3.089656|8.365805|5.082932|7.097924|7.931290|13.870800|36.858105| |1.719959|1.793103|2.030290|2.075642|1.853220|1.669771|1.649412|11.631448|3.292272|1.658668|3.196670|2.714027|4.940933|3.009003|0.079301|2.722074|6.880835|4.461027|6.691869|6.820787|7.912686|13.634698|36.858105| |1.654284|1.748297|1.984061|2.070316|1.868237|1.670194|1.627112|11.448128|3.378176|1.709026|3.232551|2.717045|4.789167|3.130578|0.084716|2.836076|7.118004|5.020121|7.868514|7.841595|6.867186|7.979534|13.976448|36.858105| |1.768956|1.901754|2.193911|2.338470|2.097977|1.842025|1.772441|12.295324|3.842622|1.921948|3.762184|3.206800|5.485272|3.911818|0.107193|3.461867|9.291280|7.570805|11.689032|13.443130|7.841875|6.826157|7.869343|13.470312|36.858105| |1.655759|1.794372|2.054600|2.225764|2.038347|1.787616|1.698222|11.832653|3.810846|1.931006|3.581279|2.959708|4.922767|3.675809|0.105635|3.332188|8.044482|6.557042|12.519148|7.857639|5.183635|4.609856|5.252632|8.023754|14.190499|53.358707| |1.995989|2.029425|2.302167|2.261118|1.968272|1.791022|1.815876|12.772929|3.384173|1.683769|3.405442|2.954026|5.750683|3.044540|0.076829|2.743304|6.889366|3.873363|5.617058|5.120008|7.816095|13.203864|7.765991|5.147229|4.499848|4.650966|53.358707| |2.239100|2.253059|2.574604|2.475239|2.116572|1.928052|1.979590|13.827569|3.578745|1.763250|3.697890|3.258693|6.614116|3.228071|0.079657|2.895633|7.222304|3.801017|5.467601|4.663077|7.074877|8.408759|5.408673|4.095752|3.876338|4.154594|21.705117|73.516695| |1.807699|1.821919|2.028895|1.988995|1.760369|1.621038|1.646260|11.754773|3.035616|1.530372|2.949151|2.492904|4.790862|2.562661|0.065866|2.351723|5.575998|3.191846|4.820114|4.085853|5.440788|8.424108|7.085844|4.703465|3.887930|4.177846|21.651659|16.008197|73.516695| |17.563930|8.842205|5.884534|4.290351|3.953942|4.556773|6.651546|50.615088|5.501584|2.745935|4.588501|3.127218|6.030121|2.508223|0.065547|2.369319|4.105224|2.000428|3.340286|1.859162|1.959306|1.789242|1.591344|1.535513|1.637798|2.099915|2.491446|3.625166|2.969420|0.500000| |17.565075|8.842495|5.883826|4.289904|3.954993|4.559370|6.655721|50.660096|5.503169|2.749012|4.587852|3.119234|6.006040|2.496638|0.065894|2.273776|4.181860|2.049389|3.398427|1.927642|2.047950|1.881299|1.669179|1.601566|1.698953|2.165345|2.635172|3.841247|3.143100|0.302725|0.500000| |17.599700|8.892130|7.347513|4.796062|3.980953|4.172683|5.579644|36.707187|5.557482|2.673091|5.252111|3.754298|7.728095|2.893376|0.073767|2.659708|4.838673|2.304300|3.755321|2.158183|2.329420|2.112398|1.838836|1.750540|1.865793|2.350318|2.979383|4.441687|3.500056|0.301388|0.301436|0.500000| |7.054768|8.926335|17.824106|9.008597|5.662269|4.974841|5.699382|31.505567|7.617938|3.333280|9.580897|6.903441|15.180984|4.450617|0.109057|3.840418|7.045112|3.135487|5.019647|2.798342|2.985361|2.565702|2.189890|2.111024|2.325525|2.913843|3.490641|5.215202|3.968872|0.153165|0.153165|0.227770|0.500000| |4.085720|5.638176|4.972664|5.628410|8.913003|17.791573|8.953962|54.952114|12.507652|7.456965|5.737818|3.282029|5.375528|2.769800|0.079462|2.520997|4.270188|2.151219|3.792323|1.909742|1.890266|1.691412|1.550519|1.558967|1.712682|2.284154|2.233588|3.111094|2.662566|0.107791|0.107860|0.096170|0.107999|0.500000| |2.534895|3.168847|3.410224|4.405094|5.865422|4.903679|3.617745|23.952554|16.978525|17.650648|5.928379|3.393529|5.099699|3.238099|0.102494|2.935369|4.813733|2.534906|4.761715|2.156837|2.020168|1.778218|1.667021|1.737346|1.967427|2.731150|2.257729|3.058686|2.685251|0.066675|0.066744|0.065874|0.082183|0.145838|0.500000| |2.912051|3.729839|3.801665|4.761339|7.038543|6.736342|4.583598|30.298960|16.449098|17.575483|5.727278|3.250822|5.056723|2.930434|0.089251|2.602765|4.496404|2.336016|4.250052|2.040276|1.958505|1.741858|1.621410|1.663762|1.853788|2.525808|2.247310|3.070611|2.680120|0.075631|0.078253|0.073488|0.088468|0.223835|0.299853|0.500000| |2.905478|3.720289|3.789484|4.745425|7.020440|6.730390|4.575805|30.286399|16.448712|17.575192|5.709323|3.249668|5.055470|2.941677|0.088182|2.744256|4.389682|2.258781|4.129346|1.954858|1.875749|1.664004|1.546351|1.586712|1.771314|2.418994|2.150954|2.949368|2.564140|0.077986|0.075588|0.073305|0.088185|0.224652|0.299900|0.298668|0.500000| |3.284757|4.279339|5.768527|9.411481|7.774955|4.983170|4.125142|24.187143|15.955285|5.544508|26.078129|9.428346|10.848694|7.670582|0.245775|5.642412|9.287095|4.269208|7.567286|3.318292|3.115181|2.561588|2.286713|2.357579|2.776712|3.690215|3.196654|4.441689|3.648814|0.082258|0.082387|0.090490|0.144057|0.117298|0.146729|0.130793|0.129908|0.500000| |2.593875|3.017859|3.761635|4.441958|3.786962|3.043702|2.803268|18.068919|7.058864|3.212630|8.158400|6.923657|9.818777|8.841829|0.210841|17.557251|10.101705|4.650846|8.371823|3.514177|3.239902|2.639623|2.362546|2.455998|2.928339|3.915282|3.257547|4.498242|3.710014|0.068357|0.064270|0.074652|0.107077|0.075756|0.089827|0.077730|0.085210|0.169225|0.500000| |2.590064|2.887280|3.607924|3.910506|3.202166|2.673669|2.578954|16.872329|5.650560|2.620161|6.878882|6.990716|11.815923|8.876814|0.173884|17.595900|12.770173|5.396359|8.641818|4.207860|4.052307|3.204761|2.766118|2.807705|3.334256|4.236161|3.957307|5.562607|4.400406|0.067721|0.064298|0.077239|0.110254|0.066149|0.072090|0.065883|0.069454|0.130088|0.300262|0.500000| |2.212542|2.493766|3.026912|3.439687|2.993114|2.482993|2.319259|15.396765|5.620693|2.665538|6.136972|5.527864|8.353638|8.862820|0.214199|17.600369|12.541763|6.433692|12.087960|4.535637|3.901035|3.093097|2.799648|2.997943|3.738571|5.059399|3.655496|4.910339|4.131689|0.058018|0.056104|0.064311|0.088029|0.062897|0.076084|0.066549|0.069711|0.128843|0.300918|0.299258|0.500000| |2.420999|2.568552|3.098137|3.136783|2.605080|2.269804|2.261965|15.233696|4.489624|2.147563|5.080239|4.892021|9.618806|5.266241|0.122977|4.335407|14.621095|7.113688|8.735420|8.915863|17.795788|8.985579|5.643210|4.955177|5.603204|5.695163|9.807703|14.131172|8.841481|0.060786|0.063492|0.074009|0.097966|0.056596|0.058730|0.057449|0.055272|0.095218|0.098341|0.128068|0.113567|0.500000| |1.612089|1.663567|1.858497|1.882751|1.695467|1.545236|1.534849|10.945576|3.001035|1.525993|2.849497|2.380806|4.362802|2.583185|0.068416|2.373202|5.682312|3.566425|5.534228|4.929860|5.650837|8.903082|17.780175|8.984844|5.610691|5.771512|9.762662|8.815433|14.181465|0.041602|0.043710|0.047824|0.055520|0.040043|0.042523|0.041627|0.039709|0.056590|0.058169|0.067307|0.067524|0.124493|0.500000| |1.517166|1.599559|1.794579|1.874130|1.714967|1.544812|1.501999|10.669167|3.117778|1.597017|2.892814|2.382085|4.174660|2.720953|0.074802|2.509407|5.917144|4.088195|6.801008|5.601702|4.949572|5.661863|9.004567|17.724904|8.865273|10.009751|5.677922|6.047906|7.193041|0.039327|0.040960|0.044324|0.052567|0.040358|0.045301|0.043302|0.041306|0.059086|0.061437|0.068645|0.074176|0.107571|0.216329|0.500000| |1.528101|1.645349|1.859975|2.001678|1.855067|1.645433|1.566465|11.034534|3.467482|1.781532|3.160758|2.565872|4.305659|3.090364|0.088924|2.860770|6.511532|4.887314|9.322407|5.742055|4.272585|4.063783|4.873498|7.467674|9.383487|26.123131|4.245814|4.911975|5.142713|0.039724|0.040980|0.044126|0.053591|0.043208|0.051513|0.047799|0.045758|0.066503|0.070103|0.074933|0.088062|0.097886|0.114948|0.226690|0.500000| 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