Version2.1 2021-01-19T23:26:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@@H](CNC(=O)c2ccc3c(c2)NC(=O)CCS3)C4=c5ccccc5=[NH+]C4 C63908404 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@@H](CNC(=O)c2ccc3c(c2)NC(=O)CCS3)C4=c5ccccc5=[NH+]C4 C01[X(C26H24N3O2S1)] 162 C1 532 O=C1CCSc2c(N1)cc(cc2)C(=O)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1 O=C1CCSc2c(N1)cc(cc2)C(=O)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1 O=C1CCSc2ccc(cc2N1)C(=O)NC[C@@H](C3=C4C=CC=CC4=[NH+]C3)c5ccccc5 InChIKey=YDUDAYMSWGPIHC-HXUWFJFHSA-O InChI=1S/C26H23N3O2S/c30-25-12-13-32-24-11-10-18(14-23(24)29-25)26(31)28-15-20(17-6-2-1-3-7-17)21-16-27-22-9-5-4-8-19(21)22/h1-11,14,20H,12-13,15-16H2,(H,28,31)(H,29,30)/p+1/t20-/m1/s1 InChI=1/C26H23N3O2S/c30-25-12-13-32-24-11-10-18(14-23(24)29-25)26(31)28-15-20(17-6-2-1-3-7-17)21-16-27-22-9-5-4-8-19(21)22/h1-11,14,20H,12-13,15-16H2,(H,28,31)(H,29,30)/p+1/t20-/m1/s1/fC26H24N3O2S/h27-29H/q+1 c1ccc(cc1)[C@@H](CNC(=O)c2ccc3c(c2)NC(=O)CCS3)C4=c5ccccc5=[NH+]C4 C01[X(C26H24N3O2S1)] 162 C01 532 O=C1CCSc2c(N1)cc(cc2)C(=O)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1 O=C1CCS[C]2[C]([CH][C]([CH][CH]2)C(=O)NC[C@@H](C2=[C]3[CH]=[CH][CH]=[CH][C]3[NH]C2)[C]2[CH][CH][CH][CH][CH]2)N1 O=C1CCS[C]2[CH][CH][C]([CH][C]2N1)C(=O)NC[C@H]([C]3[CH][CH][CH][CH][CH]3)C4=C5C=CC=C[C]5NC4 InChIKey=VWMFGHAJXDAFIV-HXUWFJFHSA-N InChI=1S/C26H24N3O2S/c30-25-12-13-32-24-11-10-18(14-23(24)29-25)26(31)28-15-20(17-6-2-1-3-7-17)21-16-27-22-9-5-4-8-19(21)22/h1-11,14,20,27H,12-13,15-16H2,(H,28,31)(H,29,30)/t20-/m1/s1 InChI=1/C26H24N3O2S/c30-25-12-13-32-24-11-10-18(14-23(24)29-25)26(31)28-15-20(17-6-2-1-3-7-17)21-16-27-22-9-5-4-8-19(21)22/h1-11,14,20,27H,12-13,15-16H2,(H,28,31)(H,29,30)/t20-/m1/s1/f/h28-29H 3120.2415773659 -1708.9782517 1-A 20867.7385 116 416 532 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1762.80 1774.21 1785.98 1818.28 1821.14 1825.90 1848.94 1870.75 1880.39 1885.96 1892.39 1919.70 1925.22 1931.02 1957.29 1995.53 2007.23 2029.09 2059.99 2072.51 2088.21 2100.14 2117.04 2153.06 2173.20 2197.54 2201.38 2205.39 2228.03 2254.71 2274.87 2302.38 2330.43 2345.68 2356.26 2357.92 2363.19 2365.24 2387.59 2406.00 2446.96 2490.89 2520.71 2534.67 2566.29 2595.83 2600.31 2647.51 2746.38 2870.10 4664.29 4672.00 4690.75 4706.57 4720.97 4730.63 4753.18 4771.81 4792.16 4825.59 4835.26 4860.23 4862.02 4874.62 4875.14 4888.86 4893.20 4897.43 4901.09 4903.63 4915.25 5530.67 5576.94 5609.86 0.487723 0.513250 0.514194 0.428264 -1708.490529 -1708.465002 -1708.464058 -1708.549988 2.882106D-04 MUNgauss RevisionA2.0 retrievium 19-Jan-2021 DUDE c1ccc(cc1)[C@@H](CNC(=O)c2ccc3c(c2)NC(=O)CCS3)C4=c5ccccc5=[NH+]C4 C63908404 RHF 6-31G(d) (6D,10F) C1 442.158924 |X|Y|Z| 62.335713 31.640679 126.414216 62.939924 30 6 7 16 26 3 1 |36.858105| |13.759962|36.858105| |7.935278|13.742875|36.858105| 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|2.095471|2.258370|2.655393|2.904490|2.576393|2.209514|3.607511|0.101921|3.330062|3.817008|2.820963|5.834898|2.337806|2.060402|1.815046|1.765299|1.933039|2.240825|2.495511|1.672315|2.836933|1.597305|1.471938|10.808342|4.651300|6.898715|7.862974|13.196814|36.858105| |2.254372|2.402596|2.812769|3.123307|2.812579|2.402987|3.804397|0.102908|3.400116|3.788235|2.701499|5.411111|2.237547|1.999861|1.758445|1.694420|1.833452|2.114174|2.352012|1.572369|2.664502|1.504395|1.403516|10.421384|5.288045|7.666994|6.598015|7.704465|14.030429|36.858105| |2.694893|2.881332|3.476508|4.021184|3.550114|2.923645|5.093333|0.131363|4.270886|4.500003|3.103965|6.150265|2.500780|2.226206|1.926525|1.835765|1.982042|2.314872|2.506725|1.654405|2.782239|1.579059|1.481928|11.170474|8.402627|13.212085|7.629403|6.817506|8.084423|13.481556|36.858105| |2.984839|3.112039|3.678955|4.334788|4.003908|3.302715|5.049000|0.122722|4.127691|4.332865|2.888197|5.490939|2.363734|2.146648|1.863900|1.762278|1.876961|2.167565|2.365494|1.562138|2.627261|1.494605|1.419756|10.807420|8.262278|8.444688|5.285641|4.654042|5.256201|7.717357|14.464292|53.358707| |2.767759|2.833463|3.222979|3.683326|3.538475|3.041903|4.050049|0.100354|3.441885|3.746856|2.514034|4.727813|2.107840|1.939434|1.705122|1.616533|1.710478|1.947912|2.170218|1.444784|2.441395|1.386264|1.322292|10.032061|5.820900|5.920038|4.228768|3.947803|4.637400|6.808699|9.262442|26.024617|0.500000| |3.809026|3.955199|4.870428|6.296451|5.745521|4.385272|7.136482|0.155486|5.239583|5.235620|3.330424|6.146167|2.675019|2.431208|2.078260|1.940844|2.058013|2.399552|2.555590|1.666928|2.782093|1.591394|1.521895|11.779195|12.697212|8.212072|5.079014|4.104361|4.154630|5.198739|8.361141|17.932283|0.244201|36.858105| |17.730474|8.912166|5.643563|4.924944|5.642894|8.910270|3.533475|0.091260|3.070663|4.101740|2.655690|4.366732|2.484455|2.447189|2.219219|2.067860|2.085416|2.267703|2.591027|1.680052|2.811816|1.587981|1.598157|13.145665|3.094708|2.555092|2.259747|1.969482|1.885589|2.022165|2.367669|3.556500|0.068605|3.206953|0.500000| |8.914685|17.727813|8.927085|5.629905|4.959762|5.651696|4.099453|0.115153|3.300331|4.496829|3.071732|5.178344|2.853299|2.660769|2.403427|2.315420|2.432806|2.694894|3.065753|1.943536|3.271439|1.782035|1.759688|14.462888|3.479134|2.904541|2.621268|2.252489|2.108571|2.221086|2.601773|3.767654|0.070937|3.364036|0.214640|0.500000| |5.651651|8.939944|17.703390|8.904546|5.651307|4.960334|7.065214|0.230058|4.797599|6.339784|4.433212|7.800574|3.744927|3.215223|2.758169|2.661497|2.934219|3.498087|3.634605|2.242618|3.728365|2.034744|1.947184|15.767452|5.346331|4.295092|3.870596|3.113916|2.781746|2.885313|3.508313|4.849595|0.086328|4.470759|0.124279|0.216319|0.500000| |5.658135|4.957847|5.641752|8.852472|17.698926|8.977534|6.848444|0.139776|6.597018|7.079748|3.869904|6.240512|3.202528|3.115959|2.591020|2.295074|2.326786|2.685192|2.775307|1.791967|2.931642|1.738891|1.712605|13.783093|5.723854|4.129228|3.372021|2.774229|2.620855|2.878889|3.637284|5.625568|0.101733|5.864835|0.124494|0.107621|0.123798|0.500000| |8.911594|5.652484|4.961916|5.628191|8.930243|17.724369|4.064058|0.096550|3.749358|4.744594|2.868029|4.642217|2.592783|2.605026|2.291217|2.062998|2.053442|2.268729|2.497864|1.629112|2.695273|1.574071|1.581518|12.890286|3.584245|2.856731|2.453056|2.116558|2.038764|2.221358|2.657394|4.105172|0.078876|3.858580|0.214713|0.124163|0.107659|0.217529|0.500000| |3.767557|3.764220|4.656202|6.841367|6.856995|4.679403|8.698139|0.175078|17.626535|12.621093|5.804468|9.087309|4.258290|4.006528|3.115612|2.698869|2.772047|3.350238|3.213991|2.056848|3.308260|2.017720|1.950859|15.520776|6.530524|5.017958|4.355618|3.414569|3.042907|3.189796|3.988614|5.519187|0.095934|5.224103|0.087513|0.087412|0.115447|0.237256|0.116666|0.500000| |3.085184|3.273702|4.160931|5.456955|4.688637|3.513757|8.773130|0.210713|17.652683|12.652209|7.325981|13.473722|4.726868|4.045781|3.134847|2.805186|3.008483|3.796070|3.510112|2.236477|3.591807|2.179181|2.043928|15.835183|7.282424|6.596699|6.448210|4.640373|3.802361|3.770257|4.648140|5.751388|0.097251|4.964784|0.073206|0.079182|0.113060|0.141051|0.087318|0.303570|0.500000| |3.844699|4.004347|4.838962|5.955585|5.469511|4.340872|6.313370|0.163817|9.044541|26.093516|9.342441|10.911263|7.366776|7.237429|4.848149|3.901571|3.917589|4.908947|4.223257|2.594865|4.051083|2.534531|2.483870|20.885601|4.332595|3.633825|3.516232|2.844697|2.473213|2.485715|2.929002|3.945989|0.070897|3.523359|0.090498|0.095396|0.124108|0.151360|0.106304|0.227541|0.182394|0.500000| |2.812731|2.891815|3.227866|3.558039|3.414737|3.023929|3.735751|0.103750|4.764033|9.712973|6.845840|8.609669|8.850395|17.731053|8.975458|5.639328|4.934605|5.635323|4.925710|3.061917|4.598692|3.160356|3.198948|27.950357|2.962151|2.692659|2.746722|2.355246|2.059844|2.022557|2.269405|3.012286|0.055591|2.529728|0.070335|0.073251|0.086924|0.095816|0.078361|0.126481|0.119518|0.241380|0.500000| |2.285961|2.354456|2.501074|2.580901|2.492389|2.347028|2.616773|0.074595|2.999985|5.244178|4.086579|5.958727|5.655038|8.939800|17.748771|8.954647|5.647506|4.975464|5.668197|3.684747|5.365204|4.059794|4.657521|47.867602|2.194311|2.050900|2.116648|1.886805|1.676897|1.635709|1.786581|2.373796|0.044650|1.939570|0.059422|0.062279|0.068883|0.068437|0.061955|0.080185|0.078316|0.118999|0.217089|0.500000| |2.462062|2.803762|3.293756|3.254225|2.749214|2.444307|3.687967|0.122222|3.869211|6.595796|7.240435|13.497932|8.944870|5.657740|4.975902|5.639453|8.939842|17.750196|9.958147|5.035984|7.455177|4.237765|3.558480|27.550645|3.053302|3.009316|3.419500|2.954808|2.429351|2.258858|2.457422|3.082240|0.056276|2.479534|0.061580|0.075263|0.101924|0.072623|0.060941|0.090150|0.106602|0.121241|0.124018|0.107960|0.500000| |2.098537|2.360824|2.586182|2.448389|2.159103|2.022389|2.572298|0.081008|2.608292|4.198913|3.805717|6.686494|4.743407|4.035295|4.326305|5.891212|9.203150|7.109005|25.992067|9.547720|14.186773|5.706112|4.633167|34.831564|2.226314|2.185917|2.389838|2.171921|1.875988|1.767610|1.884234|2.417387|0.045234|1.917531|0.054310|0.066081|0.078969|0.056686|0.051354|0.064627|0.070767|0.083454|0.091492|0.099563|0.205878|0.500000| |1.734286|1.855544|2.018143|2.032712|1.875786|1.742953|2.179920|0.065237|2.384032|3.846287|3.380296|5.758431|4.326153|4.270519|5.080852|6.789031|7.093244|5.308670|9.838004|8.885658|10.745889|17.578223|8.840135|43.019795|1.930065|1.918180|2.104918|1.955531|1.704687|1.598354|1.679695|2.152720|0.040583|1.684722|0.045147|0.050408|0.058661|0.051254|0.045501|0.060956|0.066766|0.076995|0.098774|0.122970|0.130655|0.148031|0.500000| |1.540887|1.646262|1.763396|1.752256|1.626391|1.532989|1.853473|0.055294|1.976360|3.088656|2.629744|4.576071|3.170923|3.125921|3.638790|4.651260|4.829228|3.800302|7.852692|9.073223|13.573845|17.612018|8.911482|36.037056|1.671643|1.669823|1.821283|1.721071|1.522587|1.429513|1.486981|1.912502|0.036360|1.482718|0.040554|0.045290|0.051377|0.044276|0.040224|0.051030|0.055263|0.062126|0.075353|0.093154|0.099593|0.130268|0.301977|0.500000| |1.605355|1.682938|1.777869|1.784187|1.692460|1.609809|1.851278|0.054082|2.014281|3.207683|2.637270|4.363793|3.282511|3.587980|4.634022|5.717791|4.688507|3.623839|6.291689|5.504495|7.932677|8.872164|17.619694|56.153598|1.646992|1.611400|1.716417|1.600052|1.430248|1.365113|1.437959|1.877364|0.035763|1.474453|0.042475|0.045954|0.050679|0.046348|0.042667|0.053053|0.055354|0.066660|0.087583|0.129423|0.088403|0.104519|0.218742|0.210716|0.500000| |1.590734|1.684031|1.763393|1.733705|1.632468|1.568713|1.778423|0.052436|1.885135|2.973134|2.448341|4.105217|3.006926|3.154383|3.951648|5.161886|4.585475|3.454660|6.958434|6.682620|10.282631|8.834496|17.611717|57.633445|1.585112|1.549793|1.646915|1.538345|1.379409|1.318353|1.387302|1.814620|0.034637|1.424378|0.042337|0.046648|0.050748|0.044159|0.041394|0.049392|0.051442|0.061735|0.076561|0.106969|0.086645|0.118355|0.173883|0.219203|0.302152|0.500000| |2.639038|2.965966|3.782075|4.244956|3.416329|2.779720|6.286563|0.209499|5.952271|6.851983|5.556722|14.069322|3.997896|3.208061|2.668543|2.578451|2.943927|3.732922|3.649055|2.328317|3.830444|2.187821|1.979347|14.837986|6.583008|8.704491|17.726801|8.991506|5.579933|4.808421|5.490869|5.834760|0.098063|4.432222|0.063908|0.075411|0.114910|0.094146|0.068642|0.127940|0.205085|0.111423|0.086851|0.065735|0.117238|0.076189|0.066259|0.056308|0.052715|0.050426|0.500000| |2.020519|2.212799|2.628992|2.827880|2.452616|2.104700|3.595383|0.108452|3.482597|4.214849|3.336985|7.384814|2.754912|2.349752|2.064700|2.038877|2.291740|2.707735|2.975028|1.986922|3.356967|1.886956|1.696922|12.278433|4.105585|5.630988|9.045875|17.756690|8.779606|5.584164|4.928732|5.019172|0.089886|3.356769|0.050501|0.057911|0.078571|0.068567|0.053613|0.084611|0.114003|0.074148|0.063786|0.052116|0.084136|0.062098|0.056590|0.049967|0.045605|0.043829|0.214832|0.500000| |1.877166|2.011439|2.319483|2.496970|2.249925|1.965833|3.003178|0.085189|2.829034|3.338849|2.491262|5.098851|2.116657|1.882576|1.680142|1.644957|1.796772|2.053688|2.343836|1.588456|2.712363|1.521681|1.400015|10.180200|3.684607|4.966463|5.655145|8.808186|17.720280|9.089968|5.708261|5.713943|0.108411|3.399862|0.047445|0.052719|0.067468|0.063557|0.050856|0.072757|0.088687|0.060855|0.052125|0.043317|0.061759|0.048900|0.044985|0.040593|0.037872|0.036579|0.123873|0.215814|0.500000| |2.099708|2.209175|2.523083|2.766968|2.557083|2.232370|3.224695|0.086563|2.917665|3.315201|2.354159|4.623911|1.992149|1.805941|1.605115|1.548576|1.662499|1.890210|2.144520|1.445042|2.460222|1.387072|1.300829|9.635688|4.289121|5.499435|4.810499|5.520035|8.937401|17.753247|8.761021|9.228311|0.192306|4.541128|0.052934|0.057131|0.071219|0.072889|0.058058|0.077823|0.088054|0.061481|0.050868|0.041788|0.055691|0.044730|0.040751|0.036770|0.035230|0.034090|0.105104|0.123146|0.216774|0.500000| |3.855501|3.778843|4.456935|5.998897|6.316156|4.730694|6.356321|0.134379|5.282697|5.239930|3.220752|5.759409|2.616621|2.435481|2.078486|1.914670|1.998603|2.310494|2.462429|1.613427|2.682316|1.556133|1.500713|11.657806|8.844406|6.205884|4.281601|3.554611|3.595280|4.377935|6.297170|12.349179|0.205182|17.562224|0.090625|0.088330|0.109583|0.199911|0.119754|0.160599|0.136283|0.100231|0.071754|0.054430|0.065185|0.050869|0.045844|0.040253|0.040620|0.038963|0.107448|0.082981|0.084035|0.110204|0.500000| 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