Version2.2 2021-02-10T15:40:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C=CCC(CC=C)(c1ccc(o1)C[NH+](Cc2ccccc2F)Cc3ccco3)O C36167875 RHF 6-31G(d) (6D,7F) C=CCC(CC=C)(c1ccc(o1)C[NH+](Cc2ccccc2F)Cc3ccco3)O C01[X(C24H27F1N1O3)] 162 C1 489 C=CCC(c1ccc(o1)C[NH+](Cc1ccccc1F)Cc1ccco1)(CC=C)O C=CCC(c1ccc(o1)C[NH+](Cc1ccccc1F)Cc1ccco1)(CC=C)O OC(CC=C)(CC=C)c1oc(C[NH+](Cc2occc2)Cc3ccccc3F)cc1 InChIKey=AFWLSSHYXZGRGU-UHFFFAOYSA-O InChI=1S/C24H26FNO3/c1-3-13-24(27,14-4-2)23-12-11-21(29-23)18-26(17-20-9-7-15-28-20)16-19-8-5-6-10-22(19)25/h3-12,15,27H,1-2,13-14,16-18H2/p+1 InChI=1/C24H26FNO3/c1-3-13-24(27,14-4-2)23-12-11-21(29-23)18-26(17-20-9-7-15-28-20)16-19-8-5-6-10-22(19)25/h3-12,15,27H,1-2,13-14,16-18H2/p+1/fC24H27FNO3/h26H/q+1 C=CCC(CC=C)(c1ccc(o1)C[NH+](Cc2ccccc2F)Cc3ccco3)O C01[X(C24H27F1N1O3)] 162 C01 489 C=CCC(c1ccc(o1)C[NH+](Cc1ccccc1F)Cc1ccco1)(CC=C)O C=CCC(C1=[CH][CH]=C(O1)C[NH](C[C]1[CH][CH][CH][CH][C]1F)CC1=[CH][CH]=CO1)(CC=C)O OC(CC=C)(CC=C)c1oc(C[NH](C[C]2[CH][CH][CH][CH][C]2F)Cc3occc3)cc1 InChIKey=PFCACCXDCDNRSS-UHFFFAOYSA-N InChI=1S/C24H27FNO3/c1-3-13-24(27,14-4-2)23-12-11-21(29-23)18-26(17-20-9-7-15-28-20)16-19-8-5-6-10-22(19)25/h3-12,15,26-27H,1-2,13-14,16-18H2 InChI=1/C24H27FNO3/c1-3-13-24(27,14-4-2)23-12-11-21(29-23)18-26(17-20-9-7-15-28-20)16-19-8-5-6-10-22(19)25/h3-12,15,26-27H,1-2,13-14,16-18H2 2747.4375535613 -1302.7276109 1-A 13985.6806 105 384 489 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.44009 -20.75703 -20.74923 -20.65881 -15.83744 -11.45293 -11.43961 -11.43641 -11.43407 -11.41894 -11.41147 -11.40602 -11.39910 -11.39672 -11.37993 -11.37262 -11.36363 -11.36135 -11.35638 -11.35598 -11.35332 -11.34198 -11.32920 -11.32376 -11.30909 -11.30592 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0.5458 0.5650 0.8476 0.7657 0.6903 0.7615 0.8568 0.4555 0.8332 0.7091 0.7864 0.4262 0.8567 0.5799 0.6607 0.7986 0.7458 0.8389 0.8500 0.4007 0.3806 0.8569 0.4994 0.7613 0.6779 0.1272 0.6795 0.3611 0.1453 0.4893 0.6998 0.1246 0.1333 0.0732 0.2397 0.2252 0.4839 0.5699 0.5244 0.5966 0.8130 0.6745 0.8507 0.6161 0.6370 0.2447 0.6490 0.6005 0.7234 0.5568 0.3804 0.2816 0.3427 0.4530 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 6 6 6 6 6 6 6 6 6 6 8 6 7 1 6 6 6 6 6 6 6 9 6 6 6 6 6 8 8 1 1 1 1 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 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9073.5337 17671.0654 23691.2110 0.99993 -0.00936 -0.00779 0.00928 0.99991 -0.01002 0.00788 0.00995 0.99992 1 0.00955 0.00490 0.00366 0.19890 0.10213 0.07618 12.03 25.49 34.30 37.47 44.57 66.41 85.92 93.15 106.92 113.47 140.53 147.09 159.43 171.96 188.54 238.21 274.81 281.01 325.47 360.64 398.11 432.38 467.54 488.95 501.56 519.23 529.55 536.26 549.15 586.74 615.83 620.16 631.10 668.44 720.16 778.74 782.89 802.48 839.11 863.19 899.15 941.74 946.91 998.04 1007.81 1050.45 1138.45 1144.20 1154.47 1174.04 1189.21 1230.13 1251.10 1268.86 1310.42 1330.65 1344.56 1350.53 1384.46 1394.39 1396.39 1401.95 1422.58 1429.26 1454.34 1468.59 1481.44 1491.52 1498.76 1504.53 1544.96 1554.28 1570.70 1572.81 1579.55 1590.54 1592.73 1601.63 1605.05 1633.65 1635.05 1636.01 1643.92 1668.25 1676.22 1725.04 1735.41 1749.12 1755.60 1773.31 1840.05 1867.59 1885.46 1901.62 1907.54 1925.16 1937.75 1945.36 1950.14 1959.24 1984.59 2002.73 2018.98 2049.77 2055.74 2063.75 2075.09 2089.35 2105.40 2150.73 2174.65 2191.11 2193.22 2214.37 2233.65 2246.59 2270.93 2282.55 2295.04 2298.16 2331.78 2335.80 2340.75 2348.38 2349.42 2378.34 2408.65 2428.00 2497.30 2576.42 2608.69 2614.17 2620.48 2700.29 2700.76 4544.21 4649.49 4684.74 4715.58 4725.51 4733.27 4757.91 4784.00 4791.02 4828.43 4829.62 4839.33 4854.45 4856.81 4870.21 4877.73 4897.86 4904.41 4911.57 4913.31 4942.42 4947.90 4977.52 4993.90 5024.26 5322.20 5881.19 0.502820 0.528954 0.529899 0.440851 -1302.224791 -1302.198656 -1302.197712 -1302.286760 2.986685D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE C=CCC(CC=C)(c1ccc(o1)C[NH+](Cc2ccccc2F)Cc3ccco3)O C36167875 RHF 6-31G(d) (6D,10F) C1 396.197497 |X|Y|Z| 64.752093 93.855811 31.366997 57.552294 20 6 7 8 17 1 2 |36.858105| |14.448067|36.858105| |7.624648|12.657500|36.858105| |5.242791|7.463240|12.375322|36.858105| |3.875935|4.871862|7.473138|12.329973|36.858105| |3.427060|4.262952|6.220491|7.441826|12.651272|36.858105| |3.079331|3.631770|5.026661|5.224609|7.622108|14.451055|36.858105| |5.126230|6.367312|7.599100|12.593729|7.617147|4.925416|3.896032|36.858105| |4.466587|5.229959|5.297662|7.292756|5.219398|3.828667|3.123458|14.179804|36.858105| |3.975397|4.216502|4.205996|5.118703|4.178735|3.171500|2.720634|8.576072|13.271477|36.858105| |4.145537|4.275724|4.509883|5.287414|4.540951|3.358304|2.942788|8.729496|8.576184|14.205072|36.858105| |4.815647|5.287931|6.266328|7.776751|6.433204|4.332967|3.694594|14.126208|8.632028|8.626650|14.053411|73.516695| |3.524365|3.443629|3.597894|3.906829|3.617718|2.838208|2.602199|5.327127|5.161511|7.386732|12.844630|13.901178|36.858105| |2.837859|2.846012|3.079005|3.426925|3.430002|2.731084|2.547737|4.363557|4.189763|5.439787|7.607184|10.518883|12.543171|53.358707| |2.691816|2.755187|2.978087|3.433867|3.450267|2.732466|2.510358|4.433020|4.452070|5.878784|7.426319|10.030263|9.291674|25.711271|0.500000| |2.806227|2.862328|3.256317|3.618873|3.894653|3.089427|2.950155|4.318273|3.824953|4.430309|6.067214|10.514792|7.582608|17.110756|0.257646|36.858105| |2.352739|2.438541|2.777586|3.140930|3.532783|2.908719|2.813590|3.572948|3.260891|3.627986|4.436063|7.799265|4.981721|10.324607|0.206278|12.656386|36.858105| |2.277952|2.421051|2.786710|3.288277|3.826611|3.133623|2.969631|3.689785|3.405915|3.648467|4.206311|7.563391|4.259241|7.864194|0.179565|7.550039|13.665564|36.858105| |1.968316|2.089650|2.375979|2.757307|3.206074|2.774918|2.678393|2.981698|2.813214|2.950911|3.247084|5.827145|3.282002|5.710776|0.128551|5.016981|7.885249|13.786967|36.858105| |1.789074|1.870390|2.099014|2.356926|2.688011|2.394340|2.368086|2.523476|2.389372|2.529979|2.793639|4.965788|2.932013|5.091468|0.109751|4.437693|6.832749|7.951621|13.718264|36.858105| 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|2.252064|2.208913|2.270757|2.451326|2.399465|2.026747|1.912042|2.975468|3.086917|3.951850|4.439984|6.269762|6.062688|10.374198|0.207142|4.999545|4.435421|3.775816|3.207423|3.078759|3.392097|4.093317|9.495229|12.830109|36.858105| |1.981232|1.965367|2.020604|2.199507|2.175165|1.864796|1.760854|2.616642|2.752762|3.404268|3.614613|5.293258|4.415896|7.394074|0.163002|4.046854|3.950225|3.552947|3.173495|3.089695|3.328611|3.781516|8.486233|7.379107|14.192260|36.858105| |1.909730|1.880875|1.893727|2.042869|1.980768|1.714910|1.613226|2.422174|2.608994|3.217286|3.263344|4.771296|3.827497|5.714903|0.124266|3.230835|3.091094|2.872225|2.609364|2.526143|2.663171|2.948623|6.661529|5.158232|8.575678|13.257281|36.858105| |2.101148|2.037559|2.019635|2.150997|2.043711|1.760381|1.651241|2.583790|2.800342|3.544140|3.605465|5.138619|4.351768|5.988810|0.124793|3.289413|2.987345|2.736538|2.432380|2.331850|2.473344|2.798319|6.436707|5.342898|8.779834|8.608444|14.221158|36.858105| 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|17.718036|9.104013|5.473375|4.217961|3.235388|2.919937|2.647193|4.251117|3.989849|3.638017|3.655000|7.087367|3.182122|3.510201|0.068434|2.499863|2.125295|2.060964|1.801924|1.649230|1.678005|1.883028|4.218960|2.260990|2.136958|1.893981|1.853555|2.051781|4.042878|7.013869|0.289254|0.500000| |9.182850|17.697332|8.657844|6.671326|4.431018|4.005400|3.356830|5.700207|5.142397|3.998691|3.821993|7.990486|3.074034|3.523405|0.070925|2.570882|2.242233|2.262945|1.979946|1.769119|1.755702|1.947357|4.230093|2.195802|2.070235|1.868554|1.806177|1.947221|3.798401|12.795873|0.173631|0.219145|0.500000| |6.028438|8.950238|17.570767|8.972693|6.963485|7.144898|5.840855|5.570784|4.241615|3.442555|3.625222|8.426552|3.014478|3.640169|0.072309|2.866633|2.524733|2.559810|2.232214|1.985786|1.965979|2.182489|4.695470|2.236215|2.027907|1.829040|1.717941|1.815330|3.588679|13.175446|0.153305|0.130133|0.206506|0.500000| |7.260088|8.914442|17.561231|8.854917|6.956651|5.703309|5.048516|6.842787|4.760222|4.099722|4.723906|12.074454|3.928143|4.554169|0.087435|3.641408|3.015939|2.939698|2.474328|2.204861|2.231710|2.559050|5.578664|2.721487|2.396043|2.102828|1.949962|2.085968|4.238080|10.274044|0.217469|0.143138|0.171994|0.302868|0.500000| |3.824975|4.531696|6.782611|8.810630|17.566939|8.928682|7.271554|6.996371|4.787824|4.152839|4.863384|12.773545|4.023804|5.277569|0.105301|4.685081|4.120212|4.312859|3.492778|2.942117|2.873421|3.290716|6.707563|3.003437|2.581273|2.305832|2.068173|2.136365|4.328875|10.115116|0.109208|0.088025|0.109959|0.168950|0.206761|0.500000| |3.333987|4.065455|5.488026|8.894847|17.454146|8.947701|6.043366|7.124857|5.379325|4.310653|4.520158|10.584546|3.579743|4.784610|0.101794|3.947207|3.740660|4.301617|3.608458|2.920569|2.720855|2.995437|5.942336|2.755657|2.470687|2.271498|2.058482|2.096379|4.143026|12.674545|0.090170|0.079824|0.107104|0.142316|0.142049|0.302973|0.500000| |3.267662|4.125702|5.590225|6.670562|8.642411|17.689222|9.194707|4.487234|3.681376|2.991142|3.051232|6.733354|2.569188|3.345930|0.069075|2.699742|2.567517|2.786289|2.517312|2.182459|2.070373|2.217849|4.586853|2.061589|1.884813|1.751221|1.628439|1.669970|3.241129|12.462452|0.086100|0.078969|0.113468|0.185026|0.133683|0.172019|0.205315|0.500000| |3.039501|3.464905|4.745772|4.800529|6.899058|9.073430|17.688261|3.807029|3.031106|2.722551|3.033482|6.798050|2.748699|3.709058|0.073445|3.260131|3.094756|3.194332|2.851302|2.545547|2.492652|2.716679|5.680792|2.298314|2.007478|1.835202|1.665641|1.704810|3.381573|7.025229|0.087518|0.072278|0.086795|0.144266|0.143022|0.217639|0.153702|0.173708|0.500000| |2.765492|3.214268|4.184009|4.210609|5.473260|9.109529|17.723599|3.252051|2.709292|2.379562|2.532112|5.461956|2.270861|3.033550|0.061162|2.539456|2.455433|2.587730|2.393321|2.150273|2.071647|2.197553|4.609845|1.920239|1.726396|1.603522|1.479531|1.510824|2.942876|6.927795|0.076768|0.067337|0.084394|0.138119|0.114720|0.143313|0.130316|0.219674|0.289386|0.500000| |4.116340|4.908763|4.750008|6.334503|4.615218|3.608083|2.928784|8.828795|17.830192|8.468162|5.849518|10.459494|4.051459|4.681214|0.102159|3.174849|2.813799|2.983155|2.549552|2.181305|2.107428|2.340334|4.893693|2.775745|2.718064|2.487803|2.403973|2.559107|4.934338|12.391970|0.101317|0.105937|0.145556|0.110948|0.114180|0.113251|0.134306|0.100580|0.077308|0.072003|0.500000| |3.442230|3.552877|3.444935|4.021926|3.409076|2.710041|2.366171|5.844119|8.463258|17.779897|8.824935|10.441433|6.394431|6.768850|0.153131|3.890478|3.300901|3.314093|2.756777|2.398768|2.386311|2.729200|5.803829|3.981696|4.170828|3.662882|3.598459|4.030929|7.985080|6.619346|0.092151|0.090891|0.096011|0.080980|0.093305|0.093913|0.098636|0.072082|0.065705|0.058477|0.193819|0.500000| |3.764027|3.555460|3.724244|3.817008|3.553639|2.839868|2.657519|4.896344|4.459660|5.672406|8.915562|12.892894|17.615950|12.364890|0.182385|7.283449|4.656304|3.859844|3.032763|2.774653|3.018447|3.834166|8.953256|6.695075|5.101987|3.801101|3.338884|3.798510|9.083283|5.483340|0.117517|0.093173|0.085876|0.086582|0.117893|0.112625|0.094267|0.070675|0.079217|0.064400|0.099689|0.136743|0.500000| |3.273832|3.139165|3.147965|3.366357|3.072582|2.486036|2.286260|4.469641|4.668716|6.907125|9.053676|10.271082|17.692387|12.347409|0.215091|5.599179|4.143853|3.633084|2.925914|2.662417|2.833768|3.467247|7.875264|7.465993|7.096328|4.939859|4.478704|5.487173|14.474239|5.136875|0.096104|0.084889|0.079512|0.074409|0.093205|0.092075|0.085135|0.063722|0.066324|0.056316|0.106158|0.190967|0.301074|0.500000| |3.189656|3.329326|3.946174|4.511110|4.968853|3.718457|3.482825|5.445108|4.482883|4.970772|7.140942|14.347753|7.517841|12.398895|0.214325|17.690516|8.925879|7.092457|4.723958|3.996150|4.235868|5.723508|11.454628|5.611788|4.160886|3.461095|2.889626|2.981232|6.478683|6.194425|0.095453|0.077115|0.081828|0.094581|0.124562|0.175722|0.137454|0.088069|0.107521|0.081048|0.100520|0.114672|0.203536|0.148065|0.500000| |2.766896|2.755016|3.101456|3.280742|3.491133|2.871546|2.815713|3.776324|3.334728|3.803800|5.095673|9.018172|6.674635|12.383196|0.182397|17.650850|8.826409|5.609503|4.188253|3.971030|4.720587|7.128160|17.497329|7.297292|4.682958|3.746860|3.040753|3.142012|7.039574|4.763617|0.084788|0.068611|0.068105|0.076501|0.098528|0.117076|0.095115|0.069725|0.087752|0.067993|0.078218|0.094414|0.206935|0.143689|0.301942|0.500000| |2.486330|2.695454|3.144790|3.892870|4.594135|3.580125|3.265586|4.461951|4.086290|4.275260|4.863645|8.957588|4.538605|7.829339|0.186570|7.004890|8.904867|17.691995|8.942658|5.652635|4.945102|5.680929|9.600718|4.259703|3.633965|3.387445|2.817651|2.728579|5.500751|5.917166|0.070578|0.062050|0.070224|0.079393|0.090685|0.141195|0.151213|0.088237|0.095682|0.077822|0.098055|0.104857|0.111348|0.105944|0.210726|0.142196|0.500000| 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