Version2.2 2021-02-09T23:02:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](c1ccc(cc1)S(=O)(=O)N)N(C)C(=O)C2CCN(CC2)C(=O)OC(C)(C)C C28340936 RHF 6-31G(d) (6D,7F) C[C@@H](c1ccc(cc1)S(=O)(=O)N)N(C)C(=O)C2CCN(CC2)C(=O)OC(C)(C)C C01[X(C20H31N3O5S1)] 174 C1 501 C[C@H](N(C(=O)C1CCN(CC1)C(=O)OC(C)(C)C)C)c1ccc(cc1)S(=O)(=O)N C[C@H](N(C(=O)C1CCN(CC1)C(=O)OC(C)(C)C)C)c1ccc(cc1)S(=O)(=O)N C[C@H](N(C)C(=O)C1CCN(CC1)C(=O)OC(C)(C)C)c2ccc(cc2)[S](N)(=O)=O InChIKey=BBQFCRCEWJOBCV-AWEZNQCLSA-N InChI=1S/C20H31N3O5S/c1-14(15-6-8-17(9-7-15)29(21,26)27)22(5)18(24)16-10-12-23(13-11-16)19(25)28-20(2,3)4/h6-9,14,16H,10-13H2,1-5H3,(H2,21,26,27)/t14-/m0/s1 InChI=1/C20H31N3O5S/c1-14(15-6-8-17(9-7-15)29(21,26)27)22(5)18(24)16-10-12-23(13-11-16)19(25)28-20(2,3)4/h6-9,14,16H,10-13H2,1-5H3,(H2,21,26,27)/t14-/m0/s1/f/h21H2 C[C@@H](c1ccc(cc1)S(=O)(=O)N)N(C)C(=O)C2CCN(CC2)C(=O)OC(C)(C)C C01[X(C20H31N3O5S1)] 174 C01 501 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2342.10 2347.09 2354.26 2354.78 2362.19 2363.54 2366.62 2375.58 2376.45 2378.44 2389.39 2393.69 2401.44 2406.03 2413.73 2543.67 2549.50 2606.09 2740.06 2779.52 4547.99 4556.79 4619.42 4620.97 4622.31 4625.27 4631.20 4633.27 4636.72 4666.59 4698.53 4702.57 4706.14 4717.82 4728.02 4729.91 4730.44 4743.67 4746.07 4789.64 4799.85 4800.91 4805.36 4828.42 4838.65 4866.76 4882.21 4900.32 4917.40 5404.23 5567.96 0.545489 0.574253 0.575197 0.481412 -1710.023759 -1709.994994 -1709.994050 -1710.087835 3.145564D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2021 DUDE C[C@@H](c1ccc(cc1)S(=O)(=O)N)N(C)C(=O)C2CCN(CC2)C(=O)OC(C)(C)C C28340936 RHF 6-31G(d) (6D,10F) C1 425.198443 |X|Y|Z| 58.501912 26.766705 137.285649 59.905041 15 6 7 13 2 |36.858105| |12.459604|36.858105| |8.999661|17.691936|0.500000| |7.380043|12.469725|0.251112|36.858105| |4.948313|7.599738|0.198017|13.615778|36.858105| |3.817804|5.028034|0.132417|7.887467|13.850634|36.858105| |3.675378|4.425733|0.112370|6.857503|7.976654|13.684468|36.858105| |4.377519|4.960499|0.119357|7.890145|6.878026|7.911236|13.823883|36.858105| |6.426533|7.421330|0.161691|13.761389|7.957351|6.871753|7.968340|13.692906|36.858105| |2.756962|3.138520|0.082145|4.192692|4.747692|6.966556|10.788854|6.988486|4.738893|388.023441| |2.631318|2.861036|0.073802|3.692798|3.833454|4.934198|7.364956|6.588115|4.452119|94.618267|73.516695| |2.479936|2.865547|0.075613|3.679515|4.362901|6.284196|7.311787|5.045299|3.870499|94.665673|13.588072|73.516695| |2.536185|2.854589|0.077682|3.658234|4.169049|5.716521|7.069193|5.236694|3.962481|82.100652|13.500944|13.799211|53.358707| |7.708516|12.976495|0.260041|7.733528|6.276477|4.417913|3.814625|4.062136|5.389705|20.216122|4.610570|4.825039|3.457917|53.358707| |6.291055|7.616154|0.157458|6.168476|5.052296|3.961119|3.635884|3.974991|5.097723|19.810257|4.645905|4.768516|3.282244|17.831943|36.858105| 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|2.500190|2.851394|0.079716|2.558522|2.653878|2.337203|2.058653|2.009871|2.205119|12.763163|2.931309|3.297989|2.272397|4.843855|3.427059|4.449723|7.267721|6.589900|7.766995|13.094675|53.358707| |2.670241|3.130126|0.085283|2.877408|3.029976|2.669861|2.329323|2.254407|2.463781|14.330099|3.268998|3.745675|2.502621|5.495635|4.026014|4.925303|7.595986|7.525903|6.528102|7.749189|17.844983|36.858105| |3.274744|4.093948|0.111635|3.697249|3.964039|3.321553|2.797601|2.693968|3.011914|16.569024|3.718539|4.291595|2.877084|7.698124|5.227860|7.607407|10.934223|12.381557|7.602671|6.547644|10.581656|12.473124|36.858105| |2.131190|2.388977|0.067309|2.188063|2.284855|2.060251|1.831376|1.777989|1.919716|11.590326|2.669982|3.012048|2.084650|3.881653|2.757287|3.427685|5.842179|4.507910|5.287133|7.862362|19.089785|7.667284|5.221599|36.858105| |1.995856|2.194681|0.062305|1.996826|2.062756|1.865109|1.673433|1.635364|1.766687|10.645773|2.467495|2.746271|1.932006|3.491872|2.466965|3.049117|5.301879|3.843543|4.755298|6.949749|11.497722|5.309059|4.104204|15.880529|73.516695| |1.980885|2.234500|0.062596|2.103741|2.234083|2.054589|1.825283|1.750341|1.860286|11.710233|2.687553|3.087080|2.101110|3.582435|2.576101|3.079629|5.259419|3.882063|4.135073|5.327193|11.653940|7.113270|4.833925|14.377947|15.160192|73.516695| |1.726228|1.920668|0.053998|1.829887|1.943529|1.818533|1.632544|1.562197|1.641563|10.657125|2.456374|2.817174|1.929834|2.994324|2.156209|2.513256|4.371604|3.006432|3.207399|3.927374|7.193994|4.633707|3.563332|7.820021|12.105208|23.387898|36.858105| |1.670455|1.857276|0.053028|1.765604|1.883600|1.761953|1.575862|1.503638|1.579353|10.304690|2.366978|2.712052|1.892479|2.844674|2.002429|2.407448|4.314822|2.790269|3.059773|3.592202|6.148446|3.851368|3.214187|6.323814|11.265608|13.857890|12.476324|36.858105| |1.655779|1.851636|0.051709|1.802778|1.937885|1.846251|1.659818|1.571787|1.629164|10.980244|2.523497|2.944193|1.980554|2.862511|2.081874|2.354301|4.079147|2.749278|2.787175|3.235628|5.769593|4.201606|3.346817|5.280155|8.005131|14.592199|12.482401|7.599690|36.858105| |1.608029|1.755518|0.049012|1.664861|1.738721|1.630281|1.485466|1.437359|1.511945|9.738866|2.270546|2.557229|1.761365|2.724826|1.994413|2.246627|3.868564|2.680632|2.887583|3.611652|6.103611|3.893622|3.026770|6.306691|11.274176|13.859223|12.475849|7.512668|7.599891|36.858105| |17.567703|8.679660|0.173698|6.537538|4.466363|3.613769|3.618996|4.461043|6.498975|19.565821|4.784173|4.396892|3.361884|9.292556|6.828919|4.753484|7.377663|3.775104|3.174095|2.633391|3.279867|2.604415|3.128637|2.058508|3.419298|3.421624|1.680232|1.609391|1.620188|1.577720|0.500000| |17.565462|8.811673|0.214831|6.747472|4.664223|3.742581|3.705205|4.498047|6.475166|19.919492|4.792610|4.382084|3.591288|7.606213|4.715839|4.370060|7.558785|3.339766|2.941199|2.414728|3.025636|2.352380|2.832137|1.930435|3.238533|3.214192|1.595764|1.557243|1.537444|1.488100|0.301609|0.500000| |17.576482|8.883558|0.219240|5.451961|4.112640|3.244853|3.076518|3.513670|4.722698|17.068287|4.074383|3.913022|3.050499|9.641818|5.730901|5.579886|9.148618|4.201609|3.735634|2.949273|3.542178|2.709944|3.279649|2.211886|3.720997|3.596321|1.759586|1.708837|1.666294|1.647748|0.301848|0.301570|0.500000| |4.575733|7.140173|0.209267|8.900479|17.724007|8.966565|5.662542|4.955151|5.659454|27.879466|5.709781|6.760713|4.902470|8.952238|4.922890|6.310793|11.858381|4.564486|3.616097|2.938142|4.057586|3.402666|4.644855|2.542818|4.050523|4.403225|2.131725|2.079970|2.112055|1.879981|0.112071|0.117475|0.111608|0.500000| |3.206700|4.107123|0.112374|5.620104|8.936450|17.745699|8.889543|5.639372|4.953591|47.254616|8.054755|12.399442|7.972373|5.175773|3.432720|3.556642|6.398517|3.019798|2.531297|2.221866|3.158308|2.652024|3.254075|2.070952|3.323245|3.722240|1.866115|1.816526|1.915949|1.657679|0.084344|0.087286|0.078296|0.215631|0.500000| |3.831650|4.044459|0.098809|5.625223|4.957971|5.638587|8.951465|17.759141|8.876995|47.443568|13.696344|8.353260|6.836700|4.651772|3.451999|2.835806|4.800121|2.430882|2.074279|1.840520|2.486721|2.033298|2.372275|1.631315|2.683574|2.860538|1.448083|1.392830|1.459779|1.343169|0.111754|0.111229|0.087386|0.107617|0.124178|0.500000| |7.306639|6.806658|0.147052|8.896948|5.641828|4.954017|5.680337|8.970938|17.748350|27.934570|6.975336|5.803730|4.602087|6.827934|4.970709|3.763080|6.183365|3.045352|2.555391|2.188227|2.858357|2.316347|2.774929|1.832854|3.023292|3.135148|1.561301|1.500698|1.540376|1.452773|0.228005|0.212570|0.143899|0.124049|0.107580|0.216136|0.500000| |2.276311|2.562744|0.070340|3.185102|3.678099|4.905918|5.510024|4.199344|3.344963|61.261845|10.858233|13.802933|25.897715|3.174743|2.220210|2.184350|3.941521|1.947233|1.730982|1.574616|2.210147|1.785920|2.032301|1.501471|2.474072|2.709806|1.409238|1.385220|1.456073|1.283457|0.061571|0.065171|0.056688|0.091588|0.149808|0.112167|0.080581|0.500000| |2.463305|2.695868|0.073305|3.387581|3.672601|4.695925|5.914057|4.948851|3.779824|60.710844|13.311879|10.359866|25.908105|3.234583|2.266911|2.176242|3.911367|1.914028|1.703922|1.538638|2.125404|1.705534|1.945879|1.436154|2.380391|2.561908|1.328084|1.304267|1.357133|1.220097|0.066936|0.072266|0.060540|0.088546|0.127898|0.140101|0.092376|0.317943|0.500000| |6.583680|7.531094|0.148769|7.090510|5.368341|4.324645|4.170346|4.816351|6.426648|22.129169|5.273497|5.207409|3.571546|12.525262|17.640994|5.733347|7.887735|4.842729|3.595375|3.042202|3.946487|3.373838|4.209936|2.408432|3.865493|4.072330|1.955267|1.824522|1.913811|1.815858|0.219260|0.140712|0.151821|0.134147|0.100675|0.115685|0.177411|0.066209|0.068774|0.500000| |5.996395|6.129553|0.134967|4.817630|3.986858|3.255188|3.066269|3.385382|4.244642|17.329557|4.144594|4.164047|2.918630|12.224536|17.551522|6.434678|8.304018|6.087162|4.504621|3.754572|4.577176|3.801564|4.605001|2.716754|4.387982|4.438682|2.099273|1.945871|2.002332|1.975664|0.189526|0.124791|0.165312|0.109030|0.079929|0.084528|0.121466|0.055130|0.056681|0.301669|0.500000| |4.680510|5.732519|0.129689|5.201994|4.752084|3.884737|3.509459|3.667954|4.381995|19.643825|4.565342|4.877405|3.221194|12.309053|17.633115|6.995421|8.746790|7.076218|4.580818|3.915136|5.193348|4.789383|6.285370|3.021128|4.692496|5.090654|2.359502|2.150863|2.299169|2.167852|0.137613|0.104657|0.121386|0.132266|0.096371|0.089111|0.114978|0.061269|0.061201|0.305038|0.300411|0.500000| |4.043609|4.711178|0.120862|3.840842|3.657221|3.003396|2.666642|2.727505|3.197564|15.567821|3.610540|3.891115|2.686477|9.980101|7.714595|8.815446|10.504638|17.575056|8.926667|6.926001|7.987943|6.868826|8.873224|4.144650|6.368707|6.413603|2.833271|2.575966|2.610175|2.603381|0.110410|0.091924|0.117700|0.110599|0.077855|0.067614|0.085798|0.051891|0.051456|0.149598|0.218262|0.240207|0.500000| |3.638061|3.972800|0.114023|3.129461|2.996736|2.487548|2.216391|2.262188|2.631518|13.206832|3.069198|3.264082|2.374405|6.907369|4.408045|6.848161|11.022730|8.801702|17.533555|8.888142|7.667520|4.886519|5.511474|4.273348|7.252635|6.089251|2.777443|2.678377|2.431879|2.578045|0.093340|0.086391|0.115381|0.092526|0.065518|0.056776|0.071706|0.046103|0.045990|0.098778|0.129474|0.118516|0.215536|0.500000| |3.255146|3.812775|0.114502|3.151916|3.213407|2.669873|2.303430|2.275256|2.591141|13.783233|3.138460|3.458177|2.503581|6.442793|3.915203|7.053960|13.387337|8.860746|17.607657|8.862206|9.431234|5.734791|6.862578|5.174264|8.437348|7.311678|3.247710|3.228461|2.813680|2.849357|0.082177|0.079620|0.097923|0.104350|0.072098|0.056483|0.068468|0.049031|0.047965|0.090289|0.105736|0.109909|0.174806|0.302769|0.500000| |2.734117|2.967919|0.081180|2.554711|2.513007|2.186968|1.977292|1.993084|2.234912|12.149900|2.845014|3.073571|2.153164|5.128569|3.786298|4.512157|6.979363|6.784962|8.828653|17.469414|12.424844|6.905496|5.704609|6.330548|10.234055|8.310344|3.568986|3.173695|3.011858|3.445153|0.074336|0.066288|0.081659|0.075998|0.058701|0.050789|0.060737|0.042291|0.041584|0.086847|0.111762|0.112851|0.203746|0.216078|0.173590|0.500000| |2.494450|2.723389|0.077563|2.355537|2.363044|2.065351|1.850019|1.842764|2.049018|11.460350|2.664139|2.901326|2.071075|4.479234|3.096340|4.089488|6.957396|5.509216|8.836669|17.696479|12.559862|5.669360|4.924112|7.697409|14.782293|8.954299|3.931221|3.747593|3.132485|3.705036|0.066077|0.061889|0.074919|0.072759|0.056182|0.046922|0.055315|0.040903|0.040014|0.073191|0.088467|0.089657|0.141165|0.211608|0.215660|0.302442|0.500000| |2.651906|3.034853|0.080654|2.794443|2.868995|2.549630|2.273193|2.231987|2.441332|14.037641|3.245238|3.656379|2.424869|5.360403|4.207470|4.510886|6.732259|6.753053|5.681248|6.900395|12.426359|17.469046|8.845368|6.220309|8.298854|10.383971|4.113920|3.360355|3.809795|3.704609|0.073426|0.064503|0.074692|0.086850|0.069498|0.056410|0.064524|0.047922|0.046126|0.097683|0.113441|0.143244|0.201601|0.127285|0.131794|0.202414|0.142238|0.500000| |2.402825|2.814123|0.077053|2.676023|2.885829|2.614602|2.277322|2.167578|2.318817|14.275569|3.238870|3.795378|2.496980|4.742521|3.474804|4.102330|6.601983|5.501323|4.916354|5.654748|12.491026|17.710900|8.864706|7.335786|8.924850|15.155150|5.382173|4.272913|5.193351|4.244445|0.065221|0.059760|0.066895|0.089822|0.073649|0.054498|0.060117|0.049953|0.047050|0.083935|0.090012|0.114117|0.140435|0.107953|0.129243|0.141974|0.128010|0.302612|0.500000| |3.126704|3.968460|0.113349|3.644720|4.085189|3.428190|2.814597|2.653484|2.932762|16.742376|3.702190|4.357782|2.961534|6.948432|4.399694|7.093762|11.918027|8.865923|6.884990|5.752775|9.448434|8.870934|17.561037|5.113453|7.254789|8.591595|3.635914|3.420069|3.422283|2.988292|0.081138|0.076740|0.086773|0.139724|0.095595|0.064575|0.074135|0.058453|0.055337|0.102877|0.107489|0.137722|0.174395|0.140465|0.203768|0.132220|0.129490|0.173822|0.216518|0.500000| |3.350890|4.266622|0.111858|4.068563|4.450463|3.767088|3.149509|3.000359|3.320993|18.473097|4.118029|4.841281|3.128730|8.027402|5.845052|6.869607|9.656526|8.746159|5.503254|4.895191|7.674963|8.892529|17.524611|4.216524|6.062059|7.369056|3.197827|2.863284|3.143954|2.754423|0.090669|0.080444|0.090215|0.141609|0.102118|0.072774|0.083600|0.061236|0.058297|0.133355|0.134525|0.214527|0.212966|0.122957|0.140030|0.127659|0.108069|0.216635|0.213025|0.302228|0.500000| |1.742562|1.961872|0.056435|1.874628|2.027113|1.896092|1.677463|1.586843|1.663727|10.947101|2.493203|2.891835|2.018296|2.994756|2.078511|2.558327|4.653553|2.924213|3.168400|3.573444|6.164131|3.979162|3.441325|5.885697|9.823198|12.791890|8.830832|17.553992|6.940055|5.485742|0.046337|0.045201|0.049295|0.062870|0.054749|0.040615|0.043596|0.041123|0.038467|0.052645|0.055452|0.061994|0.073489|0.076106|0.095279|0.086074|0.101572|0.093624|0.124575|0.105606|0.084947|0.500000| |1.527595|1.685599|0.048044|1.615829|1.722112|1.628331|1.467432|1.399106|1.459124|9.699129|2.235385|2.557421|1.788596|2.549355|1.804554|2.122306|3.808848|2.411180|2.606079|2.993848|4.915721|3.201517|2.739151|4.715276|8.574940|10.046055|8.872132|17.551167|6.987129|6.782693|0.041008|0.039814|0.043282|0.052367|0.046769|0.036191|0.038587|0.036510|0.034317|0.046141|0.048788|0.053603|0.062567|0.064634|0.075919|0.075315|0.086667|0.079813|0.098329|0.080409|0.069345|0.301264|0.500000| |1.690448|1.865406|0.053519|1.750186|1.848413|1.713887|1.536723|1.477479|1.563369|9.990599|2.302965|2.605622|1.840146|2.855819|1.998152|2.434575|4.388911|2.829870|3.225079|3.853194|6.316593|3.729994|3.146487|6.664694|13.838297|12.181010|8.780909|17.647202|5.510130|6.881997|0.045092|0.043750|0.048479|0.056698|0.048702|0.038039|0.041479|0.037264|0.035364|0.050336|0.054437|0.059025|0.072481|0.079143|0.095185|0.093364|0.117018|0.090929|0.109405|0.092523|0.076652|0.300528|0.300746|0.500000| |1.672947|1.866087|0.051537|1.823777|1.950365|1.863522|1.685919|1.601388|1.657404|11.165970|2.577724|3.002257|1.993569|2.905559|2.153501|2.358790|4.013836|2.779777|2.753834|3.213638|5.717689|4.382674|3.403362|4.975574|7.395621|13.252561|8.815650|5.514761|17.568844|6.967124|0.045849|0.042986|0.046608|0.058529|0.053479|0.041410|0.043604|0.040643|0.037948|0.055061|0.057625|0.066849|0.074771|0.066969|0.075483|0.085384|0.084626|0.115114|0.152932|0.093527|0.090729|0.141846|0.141766|0.123126|0.500000| |1.515048|1.679337|0.046979|1.642112|1.760272|1.691309|1.532565|1.452127|1.496740|10.243745|2.363787|2.745788|1.859485|2.559658|1.861657|2.082511|3.635762|2.382110|2.428059|2.776140|4.710989|3.393078|2.815773|4.225838|6.837895|10.294817|8.831815|6.883862|17.566423|6.886971|0.041219|0.039345|0.042345|0.052913|0.048843|0.037671|0.039429|0.038114|0.035506|0.047980|0.049938|0.056520|0.063190|0.059929|0.068378|0.072491|0.075972|0.087315|0.111378|0.080218|0.074258|0.169625|0.208241|0.140951|0.300731|0.500000| |1.720658|1.948821|0.054671|1.913784|2.089384|1.997866|1.776293|1.664007|1.717942|11.750557|2.674445|3.174664|2.123384|3.004166|2.159945|2.483942|4.343421|2.862364|2.853308|3.203286|5.741067|4.338740|3.584511|4.979919|7.392930|13.245320|8.815798|6.969720|17.569651|5.514814|0.046534|0.044450|0.047822|0.063823|0.058213|0.042700|0.044750|0.043506|0.040187|0.055265|0.056944|0.066382|0.074164|0.068499|0.081349|0.081448|0.085061|0.105620|0.154030|0.105066|0.094182|0.209659|0.173784|0.141616|0.300918|0.300739|0.500000| 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|1.477414|1.605294|0.044877|1.534365|1.604860|1.518540|1.390621|1.343012|1.403248|9.203550|2.150225|2.421061|1.672257|2.458394|1.798404|2.005142|3.479257|2.336375|2.492785|3.005611|4.891720|3.226656|2.615482|4.707922|8.579361|10.046297|8.871542|6.783020|6.986346|17.551193|0.040297|0.038239|0.041930|0.047962|0.043053|0.035007|0.037479|0.033973|0.032230|0.045950|0.049421|0.053957|0.063096|0.062705|0.068953|0.080073|0.085954|0.085824|0.097855|0.072453|0.067227|0.139250|0.199977|0.168399|0.173660|0.208325|0.141778|0.300736|0.500000| 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