Version2.1 2021-01-08T22:26:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 15-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@]12[C@@H]3C(=c4ccccc4=[NH+]3)CCN1C(=O)N(C2=O)c5cccc(c5)C(=O)NC6CCCC6 C63362170 RHF 6-31G(d) (6D,7F) C[C@@]12[C@@H]3C(=c4ccccc4=[NH+]3)CCN1C(=O)N(C2=O)c5cccc(c5)C(=O)NC6CCCC6 C01[X(C26H27N4O3)] 174 C1 549 O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)[C@H]1[NH+]=c3c(=C1CC2)cccc3)NC1CCCC1 O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)[C@H]1[NH+]=c3c(=C1CC2)cccc3)NC1CCCC1 C[C@@]12[C@H]3[NH+]=C4C=CC=CC4=C3CCN1C(=O)N(C2=O)c5cccc(c5)C(=O)NC6CCCC6 InChIKey=PUOMPVBBQRUEKM-NVQXNPDNSA-O InChI=1S/C26H26N4O3/c1-26-22-20(19-11-4-5-12-21(19)28-22)13-14-29(26)25(33)30(24(26)32)18-10-6-7-16(15-18)23(31)27-17-8-2-3-9-17/h4-7,10-12,15,17,22H,2-3,8-9,13-14H2,1H3,(H,27,31)/p+1/t22-,26-/m0/s1 InChI=1/C26H26N4O3/c1-26-22-20(19-11-4-5-12-21(19)28-22)13-14-29(26)25(33)30(24(26)32)18-10-6-7-16(15-18)23(31)27-17-8-2-3-9-17/h4-7,10-12,15,17,22H,2-3,8-9,13-14H2,1H3,(H,27,31)/p+1/t22-,26-/m0/s1/fC26H27N4O3/h27-28H/q+1 C[C@@]12[C@@H]3C(=c4ccccc4=[NH+]3)CCN1C(=O)N(C2=O)c5cccc(c5)C(=O)NC6CCCC6 C01[X(C26H27N4O3)] 174 C01 549 O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)[C@H]1[NH+]=c3c(=C1CC2)cccc3)NC1CCCC1 O=C([C]1[CH][CH][CH][C]([CH]1)N1C(=O)N2[C@@](C1=O)(C)[C@H]1[NH][C]3[C](=C1CC2)[CH]=[CH][CH]=[CH]3)NC1CCCC1 C[C@@]12[C@H]3N[C]4C=CC=CC4=C3CCN1C(=O)N([C]5[CH][CH][CH][C]([CH]5)C(=O)NC6CCCC6)C2=O InChIKey=LUOMCHOELQOIJO-NVQXNPDNSA-N InChI=1S/C26H27N4O3/c1-26-22-20(19-11-4-5-12-21(19)28-22)13-14-29(26)25(33)30(24(26)32)18-10-6-7-16(15-18)23(31)27-17-8-2-3-9-17/h4-7,10-12,15,17,22,28H,2-3,8-9,13-14H2,1H3,(H,27,31)/t22-,26-/m0/s1 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|6.300122|7.936607|6.319275|0.174098|4.266348|3.676713|2.881917|2.615713|2.794225|3.414353|4.183124|7.950125|0.185080|3.663805|3.970408|7.511409|5.529566|7.462179|11.252212|16.024520|73.516695| |4.004511|5.121798|4.140305|0.125773|3.329388|2.771460|2.307732|2.063289|2.092422|2.379341|2.823352|4.680765|0.097058|3.333530|3.864953|7.195537|7.627814|11.665681|18.071552|7.691223|11.537239|36.858105| |3.637711|4.200206|3.388765|0.098438|2.803344|2.414881|2.053141|1.867191|1.907207|2.154602|2.488784|4.042526|0.085282|2.785817|3.235397|5.719370|5.446099|8.801881|10.634935|5.917138|9.940429|13.761664|36.858105| |2.886077|3.247253|2.781845|0.081630|2.366434|2.082818|1.805849|1.661803|1.699593|1.899948|2.148111|3.412401|0.072357|2.360387|2.659888|4.441420|4.046853|6.964187|7.009761|4.240448|7.491944|7.987092|13.780227|36.858105| |2.572297|2.957448|2.647653|0.079773|2.277616|2.007223|1.750151|1.610832|1.641755|1.825700|2.058165|3.242980|0.068443|2.287957|2.513945|4.101409|3.734091|6.637481|6.192841|3.751657|6.599990|6.921544|7.937881|13.738891|36.858105| |2.691489|3.229189|2.960703|0.092286|2.533421|2.197815|1.899805|1.731449|1.754869|1.955406|2.234385|3.542674|0.074007|2.563924|2.778195|4.554745|4.255273|7.641075|7.005066|4.095842|6.992698|7.955880|6.838246|7.907395|13.723569|36.858105| |3.277361|4.175119|3.741096|0.119567|3.099865|2.604529|2.197638|1.970609|1.990036|2.241781|2.632628|4.279029|0.088373|3.142072|3.457311|5.977591|5.996899|10.288718|10.688300|5.576375|8.915581|13.821362|7.918352|6.879668|7.956985|13.726611|36.858105| |2.311800|2.747447|2.640968|0.083229|2.322878|2.042499|1.792225|1.641652|1.657321|1.827017|2.063019|3.203888|0.066533|2.363930|2.477474|3.889171|3.470589|6.376031|5.306007|3.288794|5.666237|5.086174|4.439093|4.985287|7.441743|12.634456|7.730966|36.858105| |2.319735|2.798580|2.789905|0.090131|2.460840|2.163127|1.894281|1.731298|1.745738|1.925283|2.180539|3.379456|0.069847|2.493882|2.540753|3.942832|3.440132|6.246319|5.160324|3.285618|5.654754|4.602338|3.838448|4.021855|5.300074|8.098544|6.869688|15.820576|73.516695| |2.017523|2.329135|2.232748|0.068794|2.004964|1.788756|1.594925|1.472549|1.483859|1.618937|1.801783|2.751486|0.057102|2.051338|2.153855|3.304755|2.886207|5.383282|4.293572|2.717205|4.716560|3.971094|3.745507|4.416235|6.474535|7.834893|5.244075|14.170110|15.096700|53.358707| |1.784850|2.039690|1.997500|0.061399|1.826984|1.649830|1.490099|1.383534|1.390399|1.503132|1.655494|2.489437|0.051470|1.872159|1.930002|2.889659|2.452940|4.580623|3.552925|2.311635|4.027431|3.103236|2.920840|3.306111|4.345217|5.005499|3.899696|7.767783|12.132368|17.828109|36.858105| |1.611649|1.809093|1.756840|0.053111|1.628861|1.480688|1.351699|1.259541|1.261194|1.352414|1.478631|2.200227|0.045344|1.680751|1.744915|2.578010|2.168812|4.091452|3.089675|2.019220|3.508613|2.654027|2.576273|2.932761|3.683467|3.913703|3.162528|5.111466|7.980055|10.463561|12.449850|36.858105| |1.455806|1.621396|1.597529|0.048175|1.493039|1.372830|1.263995|1.186017|1.189012|1.268386|1.373509|2.025045|0.041769|1.531828|1.568067|2.290089|1.887038|3.521740|2.675346|1.786468|3.129383|2.238307|2.168236|2.416343|2.918072|3.090893|2.613559|3.907962|6.593739|6.942730|7.849089|12.347984|36.858105| |1.488489|1.665164|1.661565|0.050491|1.541195|1.423307|1.306234|1.230141|1.241068|1.329629|1.436038|2.123356|0.044062|1.561965|1.580723|2.320474|1.898738|3.487148|2.727103|1.845021|3.269494|2.276588|2.183285|2.417986|2.932067|3.163451|2.684662|4.107319|7.261605|6.929430|7.927046|7.704090|12.259621|36.858105| |1.673848|1.893848|1.880382|0.057676|1.714607|1.570588|1.423665|1.335375|1.353552|1.464814|1.594971|2.391194|0.049915|1.727294|1.757185|2.625414|2.178314|3.972078|3.194993|2.143866|3.818195|2.740384|2.612511|2.944608|3.737608|4.128057|3.336579|5.802994|9.978831|10.301140|12.449420|7.949686|7.742043|12.403671|36.858105| |17.622075|8.814488|6.569419|0.140411|5.088951|4.707651|3.649770|3.311288|3.554369|4.379541|5.431707|9.354830|0.189993|4.104443|4.517003|7.614216|4.470903|6.272206|6.644537|6.976550|12.172901|3.750646|3.501791|2.825124|2.512044|2.597492|3.102867|2.238627|3.994670|2.667548|1.738090|1.567334|1.423337|1.465203|1.650259|0.500000| |17.593803|8.888339|5.434383|0.123419|4.662582|4.001727|3.251856|2.864692|2.893617|3.315469|4.048087|6.460310|0.124692|4.309964|5.524167|9.690807|5.567451|7.715720|7.602941|6.847767|10.096246|4.123905|3.906074|3.052635|2.653294|2.717770|3.274665|2.300812|4.031548|2.758720|1.781137|1.622182|1.456411|1.476635|1.659125|0.301499|0.500000| |17.574636|8.752345|6.776203|0.137732|6.547436|5.844569|4.534337|3.849470|3.815552|4.383733|5.662139|8.348732|0.145537|5.434465|6.223863|9.099276|4.679620|6.707880|6.020499|5.487915|8.424928|3.349412|3.051657|2.501069|2.271468|2.386132|2.854803|2.097379|3.770943|2.516864|1.657993|1.506985|1.371216|1.399349|1.557824|0.300583|0.301674|0.500000| |3.515060|3.629649|4.424361|0.108693|6.558987|8.709169|17.746408|9.024909|5.584737|4.811250|5.487621|5.827101|0.097840|5.963352|4.295157|4.868068|2.905201|4.739686|3.581125|2.866640|4.671602|2.217579|1.973449|1.743309|1.696021|1.843721|2.125024|1.748800|3.282683|2.129202|1.467351|1.337905|1.251379|1.285882|1.393866|0.090003|0.084706|0.114310|0.500000| |2.872705|2.821149|3.357008|0.084049|4.103989|5.628112|9.048179|17.757079|8.768571|5.584014|4.924782|5.017098|0.089655|3.508662|2.886725|3.583777|2.239799|3.656162|2.906148|2.367715|4.056429|1.857749|1.695844|1.523652|1.481369|1.585519|1.784667|1.513541|2.832002|1.863547|1.294675|1.186019|1.121888|1.160965|1.251593|0.078622|0.069989|0.090818|0.215500|0.500000| |2.949271|2.840652|3.402792|0.085162|3.686352|4.959766|5.656523|8.797903|17.723218|9.094333|5.704118|5.715044|0.108062|2.967935|2.562042|3.403212|2.162253|3.465619|2.932292|2.469560|4.420792|1.892697|1.746141|1.572770|1.521713|1.615216|1.807984|1.533546|2.864284|1.883573|1.303559|1.187783|1.125681|1.176093|1.276567|0.085894|0.070868|0.089772|0.124020|0.215701|0.500000| |3.771038|3.657597|4.550228|0.111753|4.295512|5.489969|4.812031|5.517160|8.945086|17.754672|8.759154|9.239799|0.191295|3.221242|2.852755|4.049295|2.570351|3.987620|3.642885|3.246210|6.087654|2.323885|2.131654|1.893444|1.816270|1.929455|2.189018|1.801565|3.364190|2.178729|1.486097|1.336549|1.256606|1.323105|1.460230|0.117636|0.087013|0.108637|0.105155|0.123122|0.216777|0.500000| |4.153643|5.466406|6.572107|0.189768|9.064800|5.919223|4.807149|3.628815|3.222867|3.430312|4.478839|6.299483|0.106663|17.527954|8.813786|9.175009|5.432461|8.924565|5.864263|4.275531|6.282076|3.429591|2.802665|2.403824|2.381102|2.731240|3.368023|2.564642|4.900646|3.000834|2.021398|1.798661|1.638239|1.674337|1.853911|0.098823|0.102437|0.119228|0.140086|0.088221|0.075937|0.082771|0.500000| |4.225176|4.828063|5.463846|0.136598|8.891448|6.774700|6.216289|4.329443|3.565655|3.596939|4.573674|5.845930|0.097928|17.605186|8.735428|7.661786|4.280347|7.062079|4.756568|3.605250|5.454302|2.821067|2.427037|2.095270|2.035468|2.252258|2.682625|2.104801|3.935074|2.528144|1.715811|1.557544|1.430649|1.453634|1.589582|0.099210|0.104260|0.133557|0.204861|0.106015|0.083121|0.084366|0.301913|0.500000| |4.588553|5.619500|4.924804|0.130338|5.593009|4.117185|3.535328|2.846770|2.591943|2.751321|3.417554|4.963768|0.088682|8.769637|17.665465|12.630184|7.449555|13.534941|6.648437|4.411200|6.177966|3.783119|3.173561|2.650163|2.534645|2.816183|3.469719|2.533789|4.598151|3.019623|1.991976|1.812354|1.620473|1.617565|1.789769|0.102121|0.125472|0.130101|0.103382|0.071337|0.062901|0.068638|0.220523|0.202763|0.500000| |6.336997|6.639351|5.502426|0.128946|6.600060|4.980606|4.214791|3.337212|3.018332|3.206451|4.042281|5.718731|0.099678|8.776529|17.586218|12.473648|5.920932|9.233990|6.098459|4.556897|6.491382|3.399969|2.978831|2.468093|2.300279|2.479314|2.999971|2.211070|3.989225|2.658596|1.758662|1.607929|1.452237|1.460124|1.612772|0.130502|0.169369|0.203637|0.121020|0.082274|0.072195|0.078670|0.174015|0.218176|0.302361|0.500000| |3.993824|4.352887|3.374008|0.094398|2.802483|2.433720|2.072347|1.890559|1.936177|2.188775|2.519072|4.078990|0.086170|2.763562|3.270189|5.792214|5.223534|8.211902|9.762923|5.988583|10.140195|8.913036|17.733941|8.902253|5.640547|4.935261|5.641972|3.550659|5.634769|4.221615|2.511896|2.264057|1.939338|1.947463|2.282785|0.107241|0.124417|0.091471|0.055194|0.047686|0.049284|0.060257|0.075388|0.067330|0.087822|0.085927|0.500000| |2.654539|2.877667|2.477293|0.071467|2.137552|1.910141|1.674526|1.554262|1.593777|1.772135|1.976334|3.100048|0.065958|2.125587|2.388422|3.901019|3.420361|5.910833|5.678521|3.626289|6.536881|5.668664|8.937372|17.738013|8.917070|5.635520|4.957188|4.059694|5.963599|5.204290|2.977557|2.732065|2.280691|2.265899|2.707478|0.072969|0.078811|0.064458|0.044931|0.039791|0.041248|0.049319|0.059563|0.053086|0.066017|0.062686|0.214674|0.500000| |2.254322|2.538004|2.314283|0.069280|2.023895|1.809419|1.597506|1.482256|1.512023|1.669379|1.856542|2.883738|0.060945|2.032338|2.205851|3.507126|3.092594|5.553804|4.928906|3.112026|5.554308|4.978941|5.661680|8.964621|17.731742|8.883423|5.646597|6.801642|8.604844|9.596636|4.716549|4.113748|3.203274|3.190097|4.110036|0.061600|0.064482|0.056037|0.043098|0.038101|0.039204|0.046320|0.058719|0.050862|0.061957|0.056631|0.124378|0.216681|0.500000| |3.256423|4.286354|4.063323|0.136440|3.393825|2.808135|2.356099|2.091501|2.095648|2.356018|2.798519|4.533206|0.091932|3.476663|3.698157|6.262648|6.135191|10.646319|9.771467|5.381269|8.408771|8.902370|5.633383|4.959570|5.667995|8.965725|17.767655|7.289793|13.795128|6.661436|3.866920|3.089100|2.601536|2.700707|3.317557|0.084872|0.088055|0.080179|0.063472|0.052459|0.052564|0.063264|0.107358|0.081429|0.103560|0.086786|0.124004|0.107667|0.124357|0.500000| |1.990423|2.268224|2.136183|0.064874|1.922718|1.717555|1.535471|1.419383|1.429673|1.557120|1.729104|2.636200|0.054732|1.973179|2.102156|3.229358|2.832264|5.317267|4.212730|2.648854|4.592080|3.945659|3.908932|4.843871|7.261165|7.446222|4.939183|9.419513|10.887709|26.108749|9.028476|7.432907|4.775305|4.466951|6.028231|0.053662|0.056197|0.050586|0.041889|0.036723|0.037096|0.042800|0.058284|0.049807|0.060316|0.053402|0.090019|0.118835|0.243585|0.122323|0.500000| |1.805651|2.082703|2.064425|0.063987|1.905210|1.713820|1.550264|1.432794|1.431328|1.542162|1.705002|2.552817|0.052353|1.968968|2.010030|2.979942|2.524035|4.756904|3.586223|2.328559|4.010355|3.062566|2.797226|3.052146|3.885206|4.696677|3.894230|7.310370|13.299191|12.583060|17.586497|8.847848|6.811906|6.978360|8.888385|0.048555|0.049753|0.046851|0.042577|0.037256|0.037180|0.042111|0.059786|0.050141|0.057976|0.050492|0.067171|0.075670|0.111137|0.112440|0.186116|0.500000| |1.613501|1.811420|1.750548|0.052747|1.637573|1.482175|1.356894|1.259003|1.252533|1.337629|1.466986|2.174665|0.044501|1.710319|1.785920|2.617965|2.212353|4.246993|3.094303|2.001860|3.434483|2.635344|2.545671|2.856202|3.515086|3.758337|3.116490|4.726527|7.435423|8.978810|8.692534|17.566984|8.632931|5.659041|5.662396|0.043265|0.045286|0.042059|0.037510|0.032983|0.032713|0.036536|0.050940|0.044153|0.052061|0.045681|0.062430|0.073798|0.106094|0.085082|0.185480|0.216530|0.500000| |1.600543|1.781176|1.712258|0.051383|1.579286|1.439028|1.312414|1.226436|1.232665|1.324527|1.444563|2.154877|0.044626|1.621353|1.696828|2.522787|2.123349|3.980286|3.058796|2.003051|3.504594|2.656941|2.652791|3.105923|3.912890|3.916766|3.102359|4.809855|7.198123|9.907595|8.864652|17.499668|8.772996|6.294040|6.865112|0.043401|0.045016|0.041418|0.035992|0.032072|0.032302|0.036492|0.047762|0.041734|0.048756|0.043707|0.064880|0.081928|0.127549|0.081879|0.225614|0.174501|0.302140|0.500000| |1.411866|1.572650|1.557244|0.046932|1.469837|1.352328|1.251628|1.172947|1.169871|1.241512|1.343876|1.968964|0.040379|1.518365|1.547319|2.236323|1.833759|3.445643|2.562996|1.712243|2.978684|2.112444|2.026599|2.217650|2.630790|2.824118|2.455018|3.523642|6.123621|5.935870|6.322001|8.753873|17.574734|8.716572|5.876369|0.038197|0.039174|0.037148|0.034574|0.030906|0.030769|0.034038|0.045281|0.039577|0.044644|0.039785|0.050674|0.058018|0.078344|0.068917|0.113075|0.175590|0.221994|0.176341|0.500000| 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