Version2.0 2020-07-31T17:11:22Z 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 Cc1ccccc1OCC(=O)NC[C@@H](c2ccco2)N3CCc4c3cccc4 C38631401 RHF 6-31G(d) (6D,7F) Cc1ccccc1OCC(=O)NC[C@@H](c2ccco2)N3CCc4c3cccc4 C01[X(C23H24N2O3)] 150 C1 468 O=C(COc1ccccc1C)NC[C@H](N1CCc2c1cccc2)c1ccco1 O=C(COc1ccccc1C)NC[C@H](N1CCc2c1cccc2)c1ccco1 Cc1ccccc1OCC(=O)NC[C@H](N2CCc3ccccc23)c4occc4 InChIKey=XDQCAYXXMDKEBW-FQEVSTJZSA-N InChI=1S/C23H24N2O3/c1-17-7-2-5-10-21(17)28-16-23(26)24-15-20(22-11-6-14-27-22)25-13-12-18-8-3-4-9-19(18)25/h2-11,14,20H,12-13,15-16H2,1H3,(H,24,26)/t20-/m0/s1 InChI=1/C23H24N2O3/c1-17-7-2-5-10-21(17)28-16-23(26)24-15-20(22-11-6-14-27-22)25-13-12-18-8-3-4-9-19(18)25/h2-11,14,20H,12-13,15-16H2,1H3,(H,24,26)/t20-/m0/s1/f/h24H Cc1ccccc1OCC(=O)NC[C@@H](c2ccco2)N3CCc4c3cccc4 C01[X(C23H24N2O3)] 150 C01 468 O=C(COc1ccccc1C)NC[C@H](N1CCc2c1cccc2)c1ccco1 O=C(CO[C]1[CH][CH][CH][CH][C]1C)NC[C@H](N1CC[C]2[C]1[CH][CH][CH][CH]2)C1=[CH][CH]=CO1 C[C]1[CH][CH][CH][CH][C]1OCC(=O)NC[C@H](N2CC[C]3[CH][CH][CH][CH][C]23)c4occc4 InChIKey=XDQCAYXXMDKEBW-FQEVSTJZSA-N InChI=1S/C23H24N2O3/c1-17-7-2-5-10-21(17)28-16-23(26)24-15-20(22-11-6-14-27-22)25-13-12-18-8-3-4-9-19(18)25/h2-11,14,20H,12-13,15-16H2,1H3,(H,24,26)/t20-/m0/s1 InChI=1/C23H24N2O3/c1-17-7-2-5-10-21(17)28-16-23(26)24-15-20(22-11-6-14-27-22)25-13-12-18-8-3-4-9-19(18)25/h2-11,14,20H,12-13,15-16H2,1H3,(H,24,26)/t20-/m0/s1/f/h24H 2443.5619511781 -1218.4080782 1-A 16488.1026 100 368 468 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.63421 -20.58844 -20.52203 -15.58345 -15.58007 -11.34598 -11.29762 -11.29084 -11.29080 -11.28833 -11.28825 -11.27085 -11.26543 -11.26181 -11.23604 -11.23485 -11.23446 -11.23138 -11.23036 -11.22945 -11.22891 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1465.80 1484.33 1512.31 1512.42 1524.30 1561.62 1577.28 1584.96 1585.26 1590.03 1598.05 1623.18 1624.79 1649.51 1688.22 1697.36 1706.74 1719.89 1727.83 1746.22 1759.72 1769.37 1791.43 1818.68 1834.98 1848.06 1863.64 1888.85 1899.23 1910.99 1919.61 1925.56 1937.10 1951.97 1967.19 1995.86 2027.17 2047.47 2055.77 2062.62 2071.59 2081.13 2123.34 2182.67 2220.14 2240.61 2243.38 2261.75 2293.70 2319.00 2340.12 2342.45 2355.72 2362.54 2375.51 2380.21 2405.59 2414.12 2416.31 2449.12 2450.22 2578.62 2580.96 2600.32 2602.40 2605.73 2851.74 4602.44 4606.89 4623.51 4641.04 4661.43 4673.18 4697.47 4708.05 4717.93 4728.63 4730.55 4766.07 4823.92 4825.45 4836.70 4840.74 4865.02 4867.35 4879.09 4889.02 4944.51 4962.64 5011.72 5576.36 0.462445 0.486031 0.486975 0.403193 -1217.945633 -1217.922047 -1217.921103 -1218.004886 2.810096D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE Cc1ccccc1OCC(=O)NC[C@@H](c2ccco2)N3CCc4c3cccc4 C38631401 RHF 6-31G(d) (6D,10F) C1 376.178693 |X|Y|Z| 53.657689 27.957098 113.257842 55.385674 26 6 7 8 22 2 2 |36.858105| |12.625881|36.858105| |7.529405|13.795973|36.858105| |4.991411|7.861930|13.685983|36.858105| |4.428536|6.820712|7.975883|13.840818|36.858105| |5.016562|7.865706|6.904682|7.934470|13.687952|36.858105| |7.561732|13.597423|7.991606|6.872841|7.940167|13.780244|36.858105| |6.985595|8.195854|5.312591|4.619201|5.194855|7.881133|14.063042|73.516695| |4.647594|5.272906|4.007012|3.798668|4.513588|6.726161|8.016438|24.428734|36.858105| |4.065266|4.099254|3.212463|2.981705|3.339825|4.402803|5.224448|14.337848|12.493384|36.858105| |4.317564|4.043508|3.147716|2.835573|3.055265|3.867247|4.763499|12.533577|7.970431|15.930510|73.516695| |3.200705|3.260474|2.689694|2.569983|2.896453|3.672665|4.025999|9.622784|7.899961|14.098939|15.079901|53.358707| |2.746730|2.704023|2.283470|2.171486|2.383636|2.886225|3.152216|7.118738|5.032125|7.793546|12.161067|17.930348|36.858105| 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|2.002723|1.943539|1.711694|1.639959|1.756559|2.014653|2.146364|4.476464|2.858423|3.586206|6.255562|6.044452|6.551838|7.780090|0.160575|14.101676|8.646674|8.631731|14.156714|73.516695| |2.225436|2.272918|1.995716|1.962204|2.186172|2.578708|2.647350|5.548314|3.859282|4.588078|6.856680|9.224258|7.761798|13.070250|0.258600|7.609213|5.385657|4.172557|4.390355|10.650927|53.358707| |2.188978|2.201813|1.937445|1.888034|2.072022|2.414515|2.512520|5.230467|3.456198|4.039214|6.252586|7.382951|6.175881|7.533155|0.155671|6.077343|4.460410|3.861721|4.369820|10.567141|17.639802|36.858105| |2.001151|2.049008|1.838819|1.821273|2.008337|2.300738|2.330131|4.681996|3.044096|3.301056|5.108748|5.643493|4.266012|5.074971|0.120425|4.338443|3.572323|3.162285|3.414572|7.408810|10.952838|12.403318|36.858105| |1.859737|1.926632|1.745619|1.750651|1.947116|2.217798|2.202233|4.369601|2.888629|3.094770|4.784474|5.316856|4.016517|5.229110|0.133566|4.480716|3.884913|3.294041|3.353891|7.048429|11.283969|8.060731|12.617935|36.858105| |1.965892|2.035665|1.825748|1.825048|2.041420|2.359227|2.354336|4.755303|3.245031|3.594368|5.483821|6.526855|5.077971|7.664066|0.202262|5.915230|4.960895|3.859828|3.819685|8.323270|18.449515|8.235466|8.074225|13.666497|36.858105| |1.830083|1.908344|1.730465|1.745830|1.957601|2.237183|2.199906|4.366750|2.969235|3.221782|4.999275|5.590525|4.288465|6.226726|0.196040|5.238690|4.974365|3.755964|3.483200|7.131749|10.294345|5.209529|5.181306|7.904104|13.774150|36.858105| |1.646028|1.724598|1.588399|1.617372|1.807877|2.025363|1.965510|3.810295|2.524188|2.649171|4.177581|4.365527|3.274253|4.297924|0.129774|3.905296|3.894321|3.165832|2.927790|5.719364|6.940027|4.107862|4.490624|6.922407|7.989836|13.681242|36.858105| |1.581762|1.656315|1.534382|1.564502|1.740905|1.933141|1.873790|3.601833|2.344345|2.428249|3.841794|3.939672|2.928969|3.682402|0.104837|3.393626|3.305555|2.830912|2.701033|5.249123|6.230699|4.077164|4.948089|7.969420|6.875198|7.874417|13.787450|36.858105| |1.668969|1.739529|1.601315|1.622330|1.800843|2.012506|1.968888|3.815868|2.476609|2.580099|4.054562|4.235718|3.151383|3.926870|0.105832|3.560478|3.301721|2.874717|2.850250|5.677625|7.212441|5.132404|7.266049|13.857650|7.918289|6.813763|7.942482|13.673661|36.858105| |17.556856|8.849089|5.907369|4.297611|3.971273|4.583036|6.674070|12.281842|4.678545|4.229008|7.928105|4.577606|2.896949|2.391746|0.063913|2.107354|1.860096|1.740055|1.865588|3.759370|3.195146|2.354301|2.142274|1.955722|2.051174|1.881406|1.687260|1.632315|1.741669|0.500000| |17.577597|8.852387|5.833234|4.269725|3.973155|4.622255|6.795723|12.721418|4.889408|4.493190|9.026670|4.658612|2.957936|2.421238|0.066035|2.140299|1.909840|1.775901|1.879987|3.763069|3.129738|2.233742|2.009469|1.879997|2.014867|1.884693|1.681337|1.600248|1.679629|0.303822|0.500000| |17.576465|8.882204|7.243557|4.739245|3.968536|4.173078|5.578432|8.923008|3.685430|3.313636|6.272488|3.692043|2.390648|2.032195|0.055308|1.822784|1.644707|1.546312|1.634934|3.229168|2.692963|1.957503|1.806980|1.685560|1.769158|1.657505|1.505331|1.452459|1.527529|0.300980|0.300423|0.500000| |6.995781|8.983740|17.702920|8.916300|5.668493|4.967293|5.670314|7.623456|3.345209|2.817129|5.015294|3.256786|2.079615|1.832869|0.050722|1.634379|1.492472|1.392180|1.450314|2.847299|2.477555|1.782026|1.692954|1.604688|1.670400|1.585689|1.462858|1.417765|1.478832|0.153624|0.150628|0.223084|0.500000| |4.076704|5.618428|8.886788|17.721366|8.924180|5.637460|4.952277|6.514576|3.137371|2.553910|4.351948|3.061373|1.936169|1.759893|0.049469|1.558032|1.435678|1.326273|1.363726|2.670057|2.418605|1.716350|1.669908|1.612549|1.670453|1.607642|1.504229|1.461177|1.509208|0.099661|0.098850|0.112908|0.215168|0.500000| |3.542885|4.924565|5.653202|8.929012|17.713574|8.925428|5.655042|7.452754|3.911333|2.982528|4.820570|3.638350|2.224334|2.052009|0.058605|1.771276|1.625993|1.473320|1.502150|2.972102|2.861980|1.983813|1.951532|1.915881|1.998830|1.937042|1.810489|1.747683|1.794242|0.090441|0.090480|0.090318|0.124305|0.214328|0.500000| |4.087084|5.604686|4.971230|5.659662|8.932283|17.751735|8.890444|12.537336|7.449856|4.681437|6.953761|5.515941|3.101849|2.782700|0.079905|2.291183|2.050150|1.815503|1.859231|3.778063|3.882333|2.614140|2.508101|2.451909|2.630584|2.505692|2.258618|2.141749|2.220631|0.107691|0.108795|0.095918|0.107814|0.124304|0.216742|0.500000| |4.054586|4.694630|3.755246|3.696137|4.519897|6.649412|6.931737|16.562311|17.534310|8.803400|10.489953|10.253728|4.811635|4.021544|0.111370|3.079824|2.614374|2.270585|2.374828|5.047905|5.692809|3.775023|3.423053|3.218429|3.552373|3.183290|2.716996|2.557061|2.740893|0.116734|0.112678|0.091961|0.087335|0.085718|0.111979|0.224467|0.500000| |4.157822|4.861422|3.883937|3.820785|4.673468|6.890285|7.200750|16.536136|17.527845|8.981383|11.823664|9.003433|4.527467|3.763696|0.110421|2.963637|2.591766|2.237741|2.291063|4.768781|4.878758|3.113447|2.788376|2.741571|3.123079|2.969010|2.538545|2.320242|2.394539|0.110731|0.123551|0.094530|0.089970|0.088255|0.114993|0.226815|0.301029|0.500000| |3.011263|3.158283|2.652009|2.587342|2.970135|3.768867|3.955297|9.025902|7.491877|9.328617|10.857700|26.054927|9.121544|7.502299|0.195576|4.753903|3.715943|3.057432|3.221632|7.338760|10.813810|6.098387|4.839545|4.570652|5.621626|4.624107|3.578002|3.253377|3.555539|0.088104|0.086965|0.071430|0.065180|0.063058|0.077199|0.119433|0.237126|0.176109|0.500000| |2.732366|2.653613|2.243595|2.120027|2.304063|2.764464|3.044160|6.821211|4.670562|7.234528|13.115016|12.551312|17.633305|8.872884|0.219067|7.014234|5.204184|4.253913|4.569393|10.825039|7.674160|4.654366|3.464330|3.357808|4.171456|3.779451|2.961422|2.623737|2.748222|0.078722|0.083628|0.066430|0.057111|0.052649|0.059599|0.081442|0.117633|0.121856|0.182101|0.500000| |2.758953|2.651807|2.236553|2.102059|2.272105|2.720027|3.019316|6.793628|4.501594|6.643682|11.204136|12.362164|17.579712|8.780262|0.174862|6.891302|4.701472|4.101395|4.856708|12.819244|9.298087|6.633343|4.376887|3.857892|4.557400|3.743517|2.966624|2.743990|3.025006|0.082695|0.081901|0.066992|0.057101|0.052219|0.058620|0.079593|0.121314|0.108971|0.199257|0.304156|0.500000| |1.740986|1.745891|1.571300|1.543904|1.678086|1.901514|1.949006|3.930580|2.570358|3.019329|5.128042|4.979807|4.545983|6.349487|0.194291|8.831706|17.798966|8.449669|5.860079|10.462907|6.676396|3.917821|3.304489|3.752795|4.873203|5.418446|4.260174|3.452507|3.297057|0.049445|0.051192|0.044201|0.040666|0.039612|0.045283|0.056874|0.070855|0.071626|0.098486|0.128823|0.111195|0.500000| |1.545141|1.514124|1.371525|1.331853|1.416461|1.578218|1.642238|3.281271|2.048988|2.391753|4.240977|3.732058|3.399510|4.023275|0.106389|5.834885|8.436548|17.802893|8.834946|10.452760|4.662564|3.210062|2.745143|2.883435|3.287880|3.295658|2.892364|2.606213|2.601985|0.044260|0.045306|0.039801|0.036045|0.034451|0.038047|0.046104|0.056203|0.055888|0.072889|0.097400|0.092924|0.193123|0.500000| |1.723426|1.654018|1.479622|1.414752|1.491630|1.673486|1.779957|3.616535|2.220732|2.660942|4.796003|4.142155|3.931546|4.253475|0.101188|6.025870|5.818696|8.618349|17.837208|16.494033|5.055357|3.891964|3.125996|2.986989|3.264602|2.963876|2.564632|2.422674|2.579913|0.050402|0.050409|0.044246|0.039004|0.036398|0.039581|0.048324|0.060984|0.058521|0.079694|0.108818|0.119940|0.123166|0.195174|0.500000| |2.029302|2.012957|1.781828|1.727859|1.872918|2.153533|2.254403|4.654260|2.998204|3.539102|5.727647|6.181385|5.576629|6.884337|0.141785|6.781774|4.948750|4.503718|5.387058|13.305381|12.256773|17.552381|8.796245|6.627985|6.735610|4.705442|3.816331|3.789785|4.640788|0.060505|0.057836|0.050903|0.045964|0.043915|0.049836|0.063934|0.088288|0.076051|0.132511|0.123588|0.174013|0.115153|0.101940|0.133371|0.500000| |2.441842|2.430933|2.107838|2.029123|2.217359|2.612850|2.777569|5.907148|3.862600|4.602434|7.078677|8.291615|6.643713|6.604526|0.139059|5.246315|3.886278|3.458242|3.998811|9.645409|12.277426|17.606538|8.678834|5.805288|5.932940|4.205968|3.418125|3.387687|4.123096|0.074214|0.068990|0.060092|0.053736|0.050858|0.058235|0.077762|0.117576|0.093119|0.186609|0.135571|0.219170|0.095194|0.080802|0.102070|0.301367|0.500000| |1.855459|1.882536|1.703288|1.682208|1.832527|2.068208|2.102762|4.175770|2.640703|2.852917|4.538714|4.688594|3.616925|4.175368|0.100108|3.856223|3.277113|3.029714|3.312855|6.921303|7.904288|8.712879|17.581772|8.718064|5.911453|4.260729|3.908846|4.456163|6.464129|0.055314|0.051591|0.046991|0.043951|0.043153|0.049521|0.061763|0.081101|0.067452|0.107163|0.084298|0.105951|0.083613|0.074126|0.086531|0.222786|0.191628|0.500000| |2.121749|2.198967|1.974205|1.965540|2.183490|2.510982|2.522001|5.032373|3.264976|3.409601|5.184375|5.694044|4.013550|4.449127|0.109090|3.688963|3.077931|2.735818|2.938521|6.301296|8.999580|8.756620|17.520273|8.866395|6.437384|4.518972|4.020963|4.437142|6.211509|0.063414|0.058487|0.053008|0.050193|0.049899|0.058977|0.076449|0.105444|0.081983|0.140158|0.090937|0.113875|0.080419|0.066859|0.075713|0.174933|0.220745|0.301859|0.500000| |1.863359|1.940361|1.754347|1.766341|1.980658|2.271229|2.240488|4.467840|3.064388|3.374872|5.277936|5.835100|4.535156|6.646310|0.242978|5.591858|5.553613|3.970517|3.563195|7.237157|9.110571|4.548181|4.222241|5.610706|8.844008|17.741716|8.913638|5.630531|4.923329|0.052771|0.053846|0.046823|0.044625|0.045105|0.054308|0.070654|0.088952|0.086954|0.129097|0.115241|0.105792|0.181593|0.096746|0.083031|0.116735|0.106753|0.098899|0.105237|0.500000| |1.558214|1.635436|1.516924|1.550872|1.730232|1.920446|1.853891|3.558642|2.338138|2.433956|3.885596|3.913000|2.925124|3.717870|0.115168|3.470376|3.601532|2.961763|2.684522|5.114907|5.595745|3.375801|3.583660|4.976959|5.675592|8.936021|17.709168|8.942501|5.647296|0.044038|0.044314|0.039774|0.038906|0.040262|0.048396|0.059335|0.068983|0.066343|0.087256|0.075521|0.073423|0.113241|0.076904|0.065676|0.088772|0.080590|0.089089|0.091368|0.216644|0.500000| |1.464951|1.535865|1.436189|1.470811|1.629708|1.786555|1.722854|3.270669|2.097967|2.147659|3.435008|3.400440|2.514876|3.055792|0.087217|2.878237|2.857445|2.513114|2.391183|4.547899|4.952823|3.347836|4.008633|5.659713|4.953653|5.618723|8.921988|17.723384|8.880727|0.041861|0.041046|0.037607|0.037015|0.038419|0.045730|0.054678|0.063219|0.057983|0.076951|0.063618|0.066016|0.083266|0.065549|0.060427|0.088061|0.079724|0.104765|0.103037|0.124084|0.215531|0.500000| |1.593840|1.658915|1.537671|1.559284|1.720048|1.901945|1.859758|3.568320|2.272974|2.341531|3.714996|3.751560|2.773817|3.308652|0.088217|3.061486|2.851671|2.566752|2.580078|5.062253|5.854226|4.478978|6.543867|8.935744|5.631272|4.919652|5.643747|8.875121|17.697641|0.046348|0.044258|0.040744|0.039620|0.040497|0.047708|0.057800|0.069929|0.060717|0.086555|0.067797|0.075512|0.078322|0.065362|0.066265|0.114966|0.104138|0.181590|0.164552|0.106995|0.124086|0.213853|0.500000| 1217.041619 -7734.735559 3021.999362 -166.275664 -3661.970242 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