Version2.0 2020-02-04T15:54:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 16-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCOCCCN1CC(=O)N2C[C@H](C3=c4ccccc4=[NH+][C@H]3[C@]2(C1=O)C)c5ccc(cc5)CC C63372256 RHF 6-31G(d) (6D,7F) CCCCOCCCN1CC(=O)N2C[C@H](C3=c4ccccc4=[NH+][C@H]3[C@]2(C1=O)C)c5ccc(cc5)CC C01[X(C30H38N3O3)] 216 C1 616 CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)[C@@H]1[NH+]=c3c(=C1[C@@H](C2)c1ccc(cc1)CC)cccc3 CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)[C@@H]1[NH+]=c3c(=C1[C@@H](C2)c1ccc(cc1)CC)cccc3 CCCCOCCCN1CC(=O)N2C[C@@H](c3ccc(CC)cc3)C4=C5C=CC=CC5=[NH+][C@H]4[C@@]2(C)C1=O InChIKey=JBVRZFJJPZPOOU-XGSJXSIHSA-O InChI=1S/C30H37N3O3/c1-4-6-17-36-18-9-16-32-20-26(34)33-19-24(22-14-12-21(5-2)13-15-22)27-23-10-7-8-11-25(23)31-28(27)30(33,3)29(32)35/h7-8,10-15,24,28H,4-6,9,16-20H2,1-3H3/p+1/t24-,28+,30-/m0/s1 InChI=1/C30H37N3O3/c1-4-6-17-36-18-9-16-32-20-26(34)33-19-24(22-14-12-21(5-2)13-15-22)27-23-10-7-8-11-25(23)31-28(27)30(33,3)29(32)35/h7-8,10-15,24,28H,4-6,9,16-20H2,1-3H3/p+1/t24-,28+,30-/m0/s1/fC30H38N3O3/h31H/q+1 CCCCOCCCN1CC(=O)N2C[C@H](C3=c4ccccc4=[NH+][C@H]3[C@]2(C1=O)C)c5ccc(cc5)CC C01[X(C30H38N3O3)] 216 C01 616 CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)[C@@H]1[NH+]=c3c(=C1[C@@H](C2)c1ccc(cc1)CC)cccc3 CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)[C@@H]1N[C@H]3C(=C1[C@@H](C2)c1ccc(cc1)CC)C=CC=C3 CCCCOCCCN1CC(=O)N2C[C@@H](c3ccc(CC)cc3)C4=C5C=CC=C[C@H]5N[C@H]4[C@@]2(C)C1=O InChIKey=WLECCVAIKLEJHR-SQBQITNPSA-N InChI=1S/C30H39N3O3/c1-4-6-17-36-18-9-16-32-20-26(34)33-19-24(22-14-12-21(5-2)13-15-22)27-23-10-7-8-11-25(23)31-28(27)30(33,3)29(32)35/h7-8,10-15,24-25,28,31H,4-6,9,16-20H2,1-3H3/t24-,25+,28+,30-/m0/s1 InChI=1/C30H39N3O3/c1-4-6-17-36-18-9-16-32-20-26(34)33-19-24(22-14-12-21(5-2)13-15-22)27-23-10-7-8-11-25(23)31-28(27)30(33,3)29(32)35/h7-8,10-15,24-25,28,31H,4-6,9,16-20H2,1-3H3/t24-,25+,28+,30-/m0/s1 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2200.51 2202.48 2221.99 2230.77 2235.10 2249.90 2254.89 2256.64 2257.14 2267.86 2288.81 2292.34 2329.33 2340.09 2351.12 2352.51 2354.38 2354.67 2359.57 2359.69 2363.50 2364.51 2365.49 2372.20 2380.14 2381.68 2390.91 2405.26 2426.67 2432.59 2438.20 2499.27 2540.89 2543.52 2617.10 2654.38 2716.62 2831.71 4537.23 4561.86 4580.08 4590.22 4598.18 4606.03 4618.16 4619.47 4621.94 4630.72 4632.13 4639.72 4643.12 4653.72 4654.77 4672.29 4676.02 4676.92 4691.34 4700.03 4705.13 4714.12 4720.88 4721.73 4747.40 4752.30 4783.33 4791.58 4820.50 4836.46 4855.54 4861.43 4875.80 4889.92 4901.58 4909.59 4964.93 5531.59 0.685519 0.718342 0.719286 0.615720 -1545.251764 -1545.218941 -1545.217997 -1545.321563 3.473621D-04 MUNgauss RevisionA2.0 retrievium 04-Feb-2020 DUDE CCCCOCCCN1CC(=O)N2C[C@H](C3=c4ccccc4=[NH+][C@H]3[C@]2(C1=O)C)c5ccc(cc5)CC C63372256 RHF 6-31G(d) (6D,10F) C1 488.291317 |X|Y|Z| 56.876486 33.453277 163.541184 67.764076 23 6 7 20 3 |36.858105| |12.466373|36.858105| |7.485880|12.453027|36.858105| |4.883969|7.507945|12.546970|36.858105| |3.872090|5.081407|8.020861|13.581646|73.516695| |3.080790|3.899480|5.203682|8.096820|24.386007|36.858105| |2.629498|3.123758|4.046835|5.209981|14.404590|12.518632|36.858105| |2.205333|2.574875|3.126072|3.905784|9.102200|7.528247|12.473839|36.858105| |1.958650|2.217696|2.647549|3.110823|6.991405|4.959262|7.641032|12.972369|53.358707| |1.862187|2.079876|2.459145|2.815370|6.184300|4.145152|5.846146|7.663228|17.916727|36.858105| |1.643944|1.801216|2.086523|2.319144|4.916623|3.146637|4.096954|4.960767|10.342978|12.617896|36.858105| |1.553636|1.688333|1.933325|2.121866|4.409183|2.764283|3.433529|3.974458|7.230800|8.160517|15.940036|73.516695| |1.571020|1.711493|1.971686|2.174494|4.572825|2.897714|3.724296|4.456522|9.230916|7.707399|13.975554|15.089077|53.358707| |1.420591|1.526771|1.733799|1.875875|3.855965|2.377897|2.916401|3.317076|6.062258|5.033970|7.988510|12.812062|17.637079|36.858105| 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|8.865963|17.510536|8.846675|6.889809|8.366652|3.782185|3.008806|2.525536|2.949030|2.003775|1.742488|2.890820|2.274143|1.490682|1.405710|0.039466|1.463169|1.401001|1.274221|1.242061|1.314312|1.444224|1.503635|2.256725|0.049335|1.638613|0.045089|1.788996|2.047131|3.792128|1.816076|1.265362|1.196838|1.102259|1.066582|1.114780|1.212945|0.983676|0.956780|0.173026|0.210853|0.213075|0.303840|0.500000| |6.847251|8.823801|17.533615|8.946538|13.060741|4.873850|4.007511|3.076915|3.609037|2.432127|2.083936|3.408980|2.718674|1.759707|1.641858|0.046593|1.695036|1.588852|1.422300|1.365308|1.435063|1.591858|1.696459|2.599438|0.056806|1.932360|0.053478|2.172240|2.507973|4.629002|2.272701|1.454198|1.371344|1.248671|1.198566|1.253472|1.377705|1.095327|1.067372|0.168596|0.203049|0.140084|0.173321|0.211090|0.500000| |6.847492|8.824181|17.533827|8.946264|13.060011|4.874400|4.005527|3.078643|3.611490|2.527631|2.143970|3.561853|2.725718|1.766270|1.619740|0.045574|1.654195|1.549202|1.394832|1.336090|1.394257|1.534709|1.637065|2.486526|0.053638|1.859226|0.050731|2.118407|2.425876|4.326667|2.191952|1.441991|1.350405|1.234125|1.194181|1.256889|1.380416|1.093161|1.070471|0.203057|0.168599|0.140088|0.211103|0.173323|0.303405|0.500000| |4.525865|6.833652|8.831475|17.485964|16.545996|7.276394|4.759935|3.768796|4.074031|2.771628|2.277868|3.748734|2.867391|1.823119|1.671328|0.046257|1.746314|1.663511|1.496372|1.450262|1.537308|1.705390|1.793829|2.722165|0.059543|1.972266|0.052860|2.226766|2.651665|4.766337|2.195349|1.483360|1.374111|1.254800|1.222293|1.298101|1.431660|1.116312|1.082511|0.119534|0.111119|0.108367|0.205833|0.170191|0.174020|0.212792|0.500000| |4.525788|6.833460|8.831244|17.486608|16.546772|7.274359|4.763204|3.765562|4.070449|2.646297|2.205766|3.570566|2.859120|1.815844|1.695822|0.047331|1.794909|1.713242|1.530675|1.488114|1.592932|1.785442|1.873419|2.873487|0.064003|2.060860|0.056014|2.289977|2.760739|5.183215|2.277060|1.496744|1.396339|1.270201|1.227025|1.294307|1.428610|1.118631|1.079282|0.111118|0.119532|0.108366|0.170184|0.205830|0.212789|0.174016|0.301329|0.500000| |2.958973|3.754237|4.746477|7.241242|16.562868|17.465485|8.818398|6.872564|6.267001|4.073755|3.081251|4.912096|3.771285|2.291692|2.056216|0.056089|2.184765|2.072555|1.828262|1.761429|1.881953|2.127982|2.269253|3.515272|0.077559|2.518582|0.065608|2.934686|3.741002|6.542945|2.760710|1.785360|1.619665|1.459942|1.424351|1.534428|1.723385|1.283474|1.233887|0.080461|0.077728|0.073289|0.106077|0.100080|0.117332|0.127357|0.218450|0.176729|0.500000| |2.958962|3.755069|4.746208|7.246456|16.556598|17.473837|8.828196|6.851295|6.250391|3.702300|2.908069|4.528515|3.750635|2.276259|2.101483|0.058008|2.281439|2.170703|1.891596|1.830395|1.986862|2.289950|2.436830|3.859863|0.088267|2.710250|0.071917|3.082277|4.065066|7.765475|2.926527|1.808210|1.655840|1.483904|1.431470|1.527781|1.717575|1.286694|1.228798|0.077733|0.080438|0.073295|0.100142|0.106091|0.127264|0.117340|0.177061|0.218544|0.301392|0.500000| |2.630575|3.070405|3.994781|4.872185|13.109979|8.932293|17.573256|8.869084|9.458816|5.166654|3.898904|5.756135|5.088540|2.949938|2.654088|0.074788|2.832632|2.552918|2.151246|2.010935|2.134232|2.483686|2.803673|4.667616|0.104927|3.534150|0.094310|4.448852|6.275275|11.469536|4.484373|2.194597|1.992172|1.744497|1.658164|1.771460|2.032590|1.465850|1.403400|0.071694|0.073851|0.064386|0.080000|0.083007|0.115907|0.108103|0.117483|0.127784|0.173866|0.213460|0.500000| |2.641786|3.082886|4.019995|4.896581|13.245514|8.954550|17.548600|8.808908|9.435552|6.305752|4.329387|6.588026|5.122660|2.976560|2.559427|0.070712|2.646752|2.390296|2.053821|1.915165|1.999732|2.273383|2.548202|4.079103|0.087852|3.129503|0.081138|4.025081|5.223098|8.314918|3.946753|2.150151|1.927484|1.703742|1.644649|1.778512|2.037881|1.459107|1.409407|0.074155|0.072061|0.064607|0.083216|0.080309|0.108997|0.116629|0.127943|0.117998|0.212434|0.174174|0.302401|0.500000| |2.148858|2.516779|2.999157|3.765743|8.373457|6.837570|8.795921|17.578171|12.567679|7.417541|4.789485|7.147398|5.559050|3.124418|2.704204|0.071505|2.950218|2.784296|2.385169|2.266800|2.430930|2.814092|3.091913|4.898948|0.106829|3.459282|0.084900|4.221376|5.901378|9.183194|3.554566|2.277043|1.996263|1.768620|1.733118|1.909745|2.206584|1.531764|1.454171|0.059178|0.058048|0.054464|0.070043|0.068205|0.079896|0.082900|0.105821|0.099737|0.204720|0.168872|0.173329|0.210090|0.500000| |2.147282|2.515240|2.996694|3.764185|8.368192|6.843969|8.828536|17.657478|12.535529|5.714035|4.217427|6.110372|5.505355|3.090039|2.812926|0.075674|3.207051|3.041916|2.534741|2.423182|2.674985|3.231145|3.569130|6.004470|0.142154|4.020873|0.100209|4.709695|7.533586|14.073014|3.934092|2.327278|2.066632|1.812866|1.747273|1.898735|2.196833|1.538243|1.446686|0.058028|0.059102|0.054430|0.068215|0.069966|0.082744|0.079886|0.099858|0.105657|0.169644|0.204020|0.212523|0.173126|0.302608|0.500000| |1.982640|2.205040|2.646696|2.988358|6.691037|4.312407|6.185992|6.725548|12.355795|17.552881|9.078228|12.734439|8.366317|4.460112|3.418811|0.091313|3.385593|2.934832|2.487907|2.242945|2.269687|2.551597|2.977702|4.712549|0.094942|3.859670|0.094581|5.525366|6.233691|8.254570|4.995067|2.788418|2.391311|2.077678|2.023643|2.251464|2.668027|1.757346|1.697093|0.056178|0.054372|0.049908|0.060437|0.058221|0.072617|0.077067|0.081452|0.076218|0.116951|0.102785|0.151214|0.211172|0.179382|0.138199|0.500000| |1.824333|2.048804|2.391315|2.766214|5.932153|4.039194|5.269072|7.131605|12.508379|17.620719|9.124695|13.382212|8.085864|4.307796|3.364819|0.085803|3.494176|3.179601|2.721093|2.491228|2.550212|2.868851|3.287638|5.052552|0.101152|3.858265|0.090811|5.052076|5.898799|7.937681|4.039869|2.798854|2.357048|2.068698|2.054346|2.331453|2.770826|1.786125|1.701707|0.051206|0.049596|0.046563|0.057016|0.054834|0.064619|0.068282|0.077513|0.072241|0.116314|0.100428|0.123638|0.156372|0.230347|0.151298|0.303721|0.500000| |1.428806|1.523853|1.733731|1.852231|3.808993|2.304648|2.819826|3.081014|5.475603|4.635528|6.917809|11.978951|12.266048|17.586820|8.805931|0.227389|5.730488|4.213050|3.554028|2.877476|2.645631|2.835505|3.544385|5.203300|0.092879|5.127865|0.127463|6.260035|4.334199|6.308673|6.106246|6.413416|4.854937|3.786218|3.537630|4.042426|5.430403|2.802259|2.685568|0.040216|0.039994|0.036788|0.041351|0.041111|0.049026|0.049435|0.049876|0.049453|0.061509|0.060690|0.079829|0.081594|0.080525|0.078797|0.122166|0.109431|0.500000| |1.362631|1.464908|1.651350|1.789679|3.642284|2.253109|2.712768|3.115159|5.524128|4.771534|7.608626|14.402998|12.667107|17.750525|8.764353|0.175978|6.446280|5.077672|4.390632|3.464604|3.098824|3.255063|4.068122|5.611694|0.097330|5.121471|0.117892|5.682689|4.216032|6.108411|4.616032|7.121283|4.759449|3.848491|3.855296|4.863511|7.270320|3.006419|2.786948|0.038219|0.037860|0.035291|0.040109|0.039697|0.046173|0.046825|0.048818|0.048075|0.061325|0.059848|0.074597|0.077299|0.084100|0.080534|0.116415|0.120481|0.305093|0.500000| |1.139238|1.220047|1.339793|1.448444|2.846963|1.755348|1.990130|2.275005|3.633325|2.668689|3.172159|5.418656|5.161358|4.390613|5.764901|0.129375|6.505230|8.704702|17.800729|9.039303|5.588066|4.816227|5.495302|5.824453|0.097832|4.399481|0.110258|3.528698|2.953389|4.919869|2.989594|6.925285|5.778768|5.120861|5.155924|5.976078|7.100764|3.914114|3.087680|0.031493|0.031823|0.029919|0.033336|0.033725|0.037691|0.037149|0.039413|0.040067|0.047623|0.048780|0.055791|0.053946|0.061187|0.063779|0.066130|0.071232|0.102004|0.126877|0.500000| |1.079570|1.160462|1.259140|1.368898|2.647764|1.641166|1.808504|2.076261|3.161747|2.262210|2.517354|4.288852|3.857213|2.971831|3.457333|0.084369|4.093522|5.623431|9.059434|17.755348|8.775588|5.592013|4.933045|5.025884|0.089788|3.350524|0.085648|2.755654|2.515440|4.352356|2.352515|3.670363|3.373601|3.228944|3.318683|3.611767|3.818050|2.900341|2.376988|0.029664|0.030069|0.028543|0.031838|0.032336|0.035262|0.034618|0.037463|0.038289|0.044900|0.046340|0.050284|0.048332|0.056622|0.059671|0.056178|0.062154|0.071696|0.085616|0.216161|0.500000| |1.154635|1.253858|1.357682|1.495953|2.879745|1.811459|1.968059|2.297374|3.390384|2.318870|2.449696|4.050022|3.697145|2.643998|2.946936|0.074243|3.681000|4.946594|5.651421|8.796725|17.721173|9.094279|5.702250|5.727503|0.108255|3.399247|0.086930|2.781274|2.708410|4.875809|2.340366|2.849114|2.620849|2.429250|2.410947|2.589644|2.826023|2.143030|1.849235|0.031467|0.032136|0.030562|0.034387|0.035259|0.037993|0.036906|0.040904|0.042409|0.049489|0.052230|0.054655|0.051388|0.062483|0.068391|0.057093|0.064189|0.064105|0.074060|0.124090|0.215671|0.500000| |1.344592|1.479193|1.623069|1.820365|3.555741|2.289345|2.519698|3.038994|4.465016|2.848367|2.892479|4.553057|4.439286|2.951546|3.224214|0.082805|4.304254|5.484236|4.812872|5.523142|8.943864|17.754525|8.762815|9.301156|0.192439|4.561606|0.114562|3.597505|3.723993|7.082027|2.912220|2.856255|2.585732|2.294114|2.207828|2.373002|2.700516|1.929002|1.708639|0.036413|0.037525|0.035337|0.040300|0.041812|0.045652|0.043701|0.049248|0.052114|0.061493|0.067371|0.070694|0.063781|0.080169|0.094903|0.068817|0.077451|0.070936|0.079457|0.105239|0.123178|0.216504|0.500000| |1.776028|1.918139|2.249980|2.423814|5.177237|3.116971|4.003053|4.093113|7.012754|4.378966|4.469441|6.395759|7.597171|4.641150|4.586078|0.146738|4.783055|3.748272|2.938942|2.567000|2.610801|3.058165|3.847086|6.823315|0.138274|6.821072|0.219642|8.769378|7.227416|12.679160|17.612389|3.399054|3.122131|2.546854|2.284479|2.390924|2.846459|1.939038|1.830624|0.048970|0.050877|0.045025|0.050461|0.052539|0.066324|0.062277|0.062083|0.066120|0.076748|0.084733|0.131341|0.106385|0.094363|0.110580|0.118013|0.098325|0.127295|0.103390|0.076848|0.062653|0.064015|0.081602|0.500000| |1.832347|1.977206|2.347867|2.521688|5.496479|3.290524|4.423903|4.425299|8.102358|5.779142|6.035344|8.413656|9.492368|5.495660|4.604190|0.140403|4.352628|3.403867|2.751293|2.390651|2.383601|2.716584|3.354147|5.615467|0.110680|5.452257|0.148351|8.798107|7.043118|10.068533|17.573405|3.437062|3.045506|2.511816|2.307387|2.469239|2.969789|1.957960|1.881219|0.051316|0.051955|0.046194|0.052484|0.053164|0.068129|0.066714|0.065423|0.066765|0.082450|0.085113|0.138155|0.127704|0.104171|0.109766|0.168264|0.120914|0.162819|0.120850|0.073572|0.059092|0.058824|0.071943|0.301074|0.500000| |1.587737|1.694712|1.957176|2.082927|4.359407|2.607023|3.266213|3.422020|6.034136|4.307300|5.064757|7.479462|9.406380|6.698861|6.548754|0.237335|5.681240|4.076155|3.223737|2.698781|2.617278|2.952021|3.772271|6.172459|0.114597|6.784050|0.203384|8.705595|5.565651|8.626926|17.595545|4.505727|4.048594|3.148881|2.769471|2.911087|3.575227|2.283983|2.166087|0.044254|0.045150|0.040543|0.045118|0.046060|0.056790|0.055048|0.054497|0.056197|0.066583|0.069712|0.099756|0.091174|0.083474|0.089947|0.116327|0.097222|0.200293|0.135305|0.087418|0.066195|0.063543|0.075921|0.300748|0.302593|0.500000| |1.173373|1.235974|1.368255|1.442628|2.859449|1.705453|1.961079|2.112491|3.400795|2.510729|2.998453|5.087196|5.051883|4.718962|7.091551|0.230777|5.443474|4.558211|4.312435|3.379711|2.908844|2.939580|3.543356|4.684578|0.082797|4.246567|0.124578|3.657992|2.850929|4.781880|3.690532|8.898048|17.693636|8.963725|5.636171|4.977331|5.660083|4.093233|3.559300|0.032614|0.033183|0.030629|0.033345|0.033948|0.039145|0.038225|0.038612|0.039566|0.045247|0.046787|0.056905|0.054142|0.055080|0.057961|0.065780|0.063606|0.128430|0.116727|0.135065|0.086155|0.070292|0.071551|0.094602|0.088833|0.123637|0.500000| |1.024686|1.072486|1.171258|1.227149|2.392693|1.417813|1.591266|1.703186|2.655819|1.992066|2.325371|4.110930|3.646481|3.274919|4.112701|0.115974|3.491836|3.307114|3.531724|2.963735|2.493242|2.392796|2.681247|3.426313|0.062346|2.846871|0.080540|2.558631|2.135135|3.608619|2.535479|5.633862|8.954643|17.710157|8.909901|5.668475|4.968053|6.977102|5.546627|0.028537|0.028876|0.026946|0.029105|0.029462|0.033294|0.032780|0.033135|0.033670|0.038108|0.038917|0.045493|0.044169|0.045361|0.046767|0.052683|0.052041|0.090225|0.088895|0.116747|0.080874|0.062434|0.059004|0.066058|0.064268|0.080026|0.217736|0.500000| |1.038656|1.098547|1.199354|1.275047|2.487564|1.501309|1.685800|1.860559|2.923528|2.307698|2.797631|5.300159|4.136607|3.785448|4.063298|0.097136|3.510064|3.515905|4.049483|3.414133|2.754412|2.553432|2.804477|3.470242|0.062554|2.771486|0.071447|2.617607|2.232524|3.623831|2.389372|5.639516|4.978368|5.669857|8.911393|17.707734|8.961065|6.982611|5.546522|0.029058|0.028877|0.027345|0.030220|0.030019|0.033501|0.033782|0.035040|0.034725|0.041319|0.040795|0.046607|0.047298|0.051255|0.050315|0.059685|0.062729|0.098508|0.121201|0.141565|0.096102|0.069097|0.062193|0.060037|0.062621|0.071428|0.107925|0.124274|0.500000| 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