Version2.0 2020-07-31T03:51:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1CCc2nnc(n2CC1)CCNC(=O)N3CCN(CC3)C(=O)[C@H]4CCCO4 C45385534 RHF 6-31G(d) (6D,7F) C1CCc2nnc(n2CC1)CCNC(=O)N3CCN(CC3)C(=O)[C@H]4CCCO4 C01[X(C19H30N6O3)] 168 C1 480 O=C(N1CCN(CC1)C(=O)[C@H]1CCCO1)NCCc1nnc2n1CCCCC2 O=C(N1CCN(CC1)C(=O)[C@H]1CCCO1)NCCc1nnc2n1CCCCC2 O=C(NCCc1nnc2CCCCCn12)N3CCN(CC3)C(=O)[C@H]4CCCO4 InChIKey=AMGSQMZERLYZGT-OAHLLOKOSA-N InChI=1S/C19H30N6O3/c26-18(15-5-4-14-28-15)23-10-12-24(13-11-23)19(27)20-8-7-17-22-21-16-6-2-1-3-9-25(16)17/h15H,1-14H2,(H,20,27)/t15-/m1/s1 InChI=1/C19H30N6O3/c26-18(15-5-4-14-28-15)23-10-12-24(13-11-23)19(27)20-8-7-17-22-21-16-6-2-1-3-9-25(16)17/h15H,1-14H2,(H,20,27)/t15-/m1/s1/f/h20H C1CCc2nnc(n2CC1)CCNC(=O)N3CCN(CC3)C(=O)[C@H]4CCCO4 C01[X(C19H30N6O3)] 168 C01 480 O=C(N1CCN(CC1)C(=O)[C@H]1CCCO1)NCCc1nnc2n1CCCCC2 O=C(N1CCN(CC1)C(=O)[C@H]1CCCO1)NCCC1=[N][N]=C2N1CCCCC2 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|3.180521|3.235268|3.342611|4.350750|5.835109|7.598154|7.557653|7.875472|5.377420|3.767012|12.434030|36.858105| |2.685503|2.653664|2.698325|3.312594|4.454072|5.513896|5.011768|5.667197|4.156872|3.158482|7.707650|13.101755|53.358707| |2.701421|2.568566|2.548576|3.026849|3.934368|4.647274|4.242970|5.198125|4.136351|3.230748|5.974608|7.833624|19.018283|36.858105| |3.118459|2.861967|2.785991|3.282250|4.106396|4.730717|4.471811|5.829514|5.045847|3.872082|5.964444|7.013255|11.564161|15.782012|73.516695| |2.285910|2.174582|2.152496|2.484851|3.271804|3.781107|3.275286|4.076443|3.208990|2.659820|4.287456|5.189864|11.116395|13.822996|14.963685|53.358707| |2.001512|1.936584|1.951295|2.250594|3.041052|3.538980|2.954047|3.589473|2.711923|2.293264|3.825095|4.428421|9.085509|7.650284|9.539850|17.782060|36.858105| |1.771847|1.716372|1.711870|1.931324|2.606125|2.958869|2.415347|3.009565|2.287331|1.985888|2.957009|3.394199|6.225179|5.116847|7.196829|10.615701|12.525376|36.858105| |1.733656|1.653717|1.633798|1.816948|2.420187|2.703138|2.215490|2.827111|2.195021|1.944306|2.655283|2.963055|5.174049|4.532331|6.896241|9.171010|7.782291|13.111478|53.358707| |1.908099|1.793628|1.746052|1.933080|2.531039|2.805677|2.340843|3.046226|2.433552|2.152888|2.794950|3.155384|5.460607|5.189950|8.282989|10.603816|6.646354|7.836234|17.839124|36.858105| |2.204820|2.050269|2.003128|2.254574|2.925436|3.287833|2.823134|3.654319|2.966875|2.562370|3.496305|3.939705|7.114910|7.923485|12.655832|17.826663|7.867748|6.656996|10.593273|12.509986|36.858105| |1.548985|1.480758|1.465917|1.612832|2.157489|2.385207|1.924262|2.469981|1.904496|1.718650|2.253064|2.455622|4.099307|3.432786|5.433307|6.208159|5.265020|7.861235|18.980410|7.582141|5.177190|36.858105| |1.448701|1.397543|1.393610|1.534262|2.072435|2.294382|1.827842|2.327699|1.768462|1.598159|2.129345|2.305520|3.808013|3.059521|4.808640|5.322500|4.773239|7.030911|11.557198|5.297097|4.107249|15.873524|73.516695| |1.489525|1.410729|1.386604|1.506200|1.998592|2.180111|1.757277|2.294499|1.789839|1.644881|2.017954|2.166503|3.498243|2.955557|4.903139|5.060138|3.909314|4.974964|10.405099|6.426562|4.501306|12.409696|14.272479|36.858105| |1.536538|1.449076|1.411434|1.526371|2.011299|2.182782|1.767864|2.330221|1.837362|1.690918|2.019051|2.190087|3.515611|3.010265|5.068033|5.121326|3.744393|4.667825|9.618363|7.134911|4.703395|8.790266|10.684407|17.635694|0.500000| |1.497707|1.407213|1.389868|1.507406|1.996407|2.174407|1.754643|2.297162|1.795588|1.667858|2.011093|2.102723|3.354808|2.850075|4.836883|4.739013|3.617767|4.165080|7.980965|5.341805|4.304555|7.530857|10.450900|12.394803|0.240831|36.858105| |1.360020|1.289118|1.283348|1.389936|1.858059|2.021950|1.609984|2.094746|1.612829|1.504294|1.831335|1.895958|2.989396|2.453557|4.128355|3.977293|3.167097|3.643573|6.285766|3.950946|3.359840|6.188011|10.479537|8.021341|0.159539|12.425186|36.858105| |1.277788|1.218803|1.208270|1.303024|1.744815|1.890559|1.496605|1.951518|1.498833|1.397459|1.688484|1.772099|2.778426|2.249064|3.765447|3.631798|2.890624|3.462848|5.851629|3.654694|2.997506|6.077884|11.013916|8.226357|0.166954|7.933854|12.398433|36.858105| |1.345117|1.281898|1.261907|1.361954|1.815884|1.968604|1.568059|2.050275|1.585853|1.469289|1.775493|1.896099|3.000937|2.459322|4.098704|4.053088|3.174132|3.974369|7.135363|4.466227|3.405966|7.936065|12.710275|13.716541|0.265572|8.213250|8.046835|13.467011|73.516695| |17.527996|8.880055|5.483715|4.640216|4.826121|4.349580|3.640517|6.635738|6.407802|8.844401|3.154681|3.072821|3.594819|2.697552|5.568920|3.131477|1.994578|1.783379|2.390209|1.952987|2.241122|1.567708|2.594419|1.515110|0.043738|1.514892|1.368148|1.291382|2.431303|0.500000| |17.530515|8.844032|6.419481|4.845100|5.021118|4.352316|3.513063|6.368268|5.483041|8.903045|2.964328|2.735082|3.221857|2.393936|4.859468|2.812352|1.831272|1.634722|2.191512|1.762695|2.016964|1.452243|2.421056|1.406228|0.040212|1.422883|1.298188|1.218708|2.268862|0.304380|0.500000| |8.886837|17.552401|8.870972|5.544135|5.820775|4.702891|3.570638|6.325578|4.686895|5.465248|2.890973|2.754134|3.154738|2.251937|4.404903|2.647618|1.749623|1.570933|2.068248|1.641500|1.849197|1.372148|2.309544|1.314073|0.037517|1.309874|1.205220|1.144468|2.136586|0.208014|0.224384|0.500000| |8.797523|17.528681|8.870625|7.123829|6.989277|5.795961|4.620160|8.711474|6.492725|6.330032|3.635213|3.568551|3.906221|2.744327|5.401876|3.135748|2.038773|1.806759|2.352727|1.879587|2.146018|1.538793|2.579748|1.458039|0.041726|1.441419|1.317065|1.250793|2.352129|0.222832|0.174670|0.305155|0.500000| |7.039900|8.818791|17.516152|8.951198|8.703434|6.357773|4.649121|8.489899|5.352246|6.369135|3.486035|3.007644|3.399738|2.395958|4.675502|2.785209|1.864563|1.639349|2.145785|1.681874|1.928409|1.422429|2.404895|1.352925|0.038161|1.367305|1.265484|1.186482|2.191653|0.141080|0.193539|0.204008|0.174036|0.500000| |5.473329|8.799035|17.603490|9.172637|10.181942|6.730419|4.553253|7.752580|4.596530|4.702528|3.368003|3.037429|3.372384|2.312816|4.401778|2.696939|1.821085|1.611590|2.084444|1.622568|1.837723|1.382240|2.350256|1.305801|0.036856|1.304157|1.211854|1.146661|2.125761|0.123405|0.139334|0.222966|0.204646|0.304426|0.500000| |5.485120|4.684574|4.591682|5.694926|6.176534|6.700452|7.197415|12.596208|17.654973|8.859175|7.051568|5.983901|6.552822|5.027437|11.720745|5.108724|3.088662|2.544798|3.337747|2.746919|3.473609|2.100603|3.438802|1.966799|0.055989|1.986315|1.767645|1.626361|3.061620|0.139923|0.123907|0.103305|0.132483|0.119821|0.103362|0.500000| |7.027308|6.352161|5.375197|6.255312|6.387120|6.390724|6.270911|12.397060|17.554791|8.821095|5.442627|5.503296|5.766952|4.217536|9.099242|4.454414|2.726220|2.328023|3.034747|2.497178|3.010980|1.926119|3.169921|1.809182|0.052025|1.790891|1.601875|1.502343|2.851197|0.192769|0.141006|0.132503|0.204750|0.127648|0.120336|0.304585|0.500000| |8.881180|5.464393|4.709709|4.664993|4.916034|4.727206|4.231842|7.696559|8.946565|17.550361|3.840347|3.499260|4.175977|3.266449|7.155743|3.709712|2.318373|2.020362|2.736724|2.259366|2.701770|1.777078|2.913149|1.718550|0.049341|1.752742|1.566871|1.450177|2.716136|0.224578|0.208333|0.123809|0.137788|0.132787|0.103546|0.226967|0.204184|0.500000| |8.774038|6.329935|6.551350|6.468413|6.408255|5.841734|5.100934|9.954839|8.920679|17.547870|4.182628|3.508581|4.046950|3.008904|6.264609|3.415087|2.207024|1.906763|2.538021|2.037062|2.416805|1.660184|2.760792|1.588581|0.045010|1.624905|1.477194|1.365617|2.531326|0.174457|0.222597|0.137710|0.145270|0.205540|0.133256|0.205919|0.174587|0.304715|0.500000| |3.482812|3.340148|3.594102|4.756485|6.157531|8.017219|8.926563|9.293101|6.453676|4.577495|17.598915|8.874985|9.794413|6.582028|12.769155|6.304232|3.993954|3.047776|3.817777|3.001361|3.894870|2.366695|3.927910|2.137150|0.059402|2.162113|1.948337|1.772868|3.307728|0.089582|0.084836|0.077971|0.095521|0.094838|0.087111|0.238133|0.151237|0.118851|0.126281|0.500000| |2.920982|2.989612|3.351158|4.531205|6.696299|10.116334|9.119355|7.716826|4.623938|3.521345|17.606702|8.861871|9.355519|5.193751|8.623391|5.471342|3.838890|2.956575|3.553391|2.664954|3.261002|2.238731|3.818821|1.985682|0.054531|1.984102|1.832856|1.687367|3.126411|0.075093|0.072345|0.071402|0.086480|0.087210|0.085280|0.142641|0.116048|0.089346|0.098933|0.302738|0.500000| |2.921371|3.085281|3.228631|4.180338|5.909968|7.770769|6.770240|6.966165|4.492646|3.308795|8.873770|17.599985|12.597196|5.808073|9.070056|5.951892|3.994968|3.181956|3.718892|2.838278|3.375617|2.303208|3.907651|2.024407|0.056658|1.947432|1.780136|1.682629|3.194105|0.078425|0.070388|0.074080|0.095657|0.079748|0.083980|0.129716|0.129936|0.084446|0.086491|0.174663|0.218648|0.500000| |3.617244|3.643414|3.594311|4.577574|5.765110|6.938150|7.002418|8.552601|6.443678|4.269002|8.795555|17.604764|12.434626|7.291322|13.363600|6.636324|3.951912|3.163757|3.876002|3.133442|3.898353|2.366380|3.905626|2.124905|0.060534|2.055479|1.836037|1.725155|3.305741|0.099107|0.084126|0.084905|0.115054|0.088247|0.089309|0.193585|0.202731|0.110192|0.105354|0.206385|0.173725|0.302613|0.500000| |2.398569|2.404059|2.444979|2.949808|4.047645|4.945328|4.230312|4.828821|3.480876|2.740579|5.908122|9.099411|26.133159|9.395191|10.967850|10.364905|7.247814|5.060167|5.368234|3.984238|4.835488|3.127349|5.254597|2.607143|0.072364|2.449973|2.207958|2.079521|4.009609|0.065881|0.059296|0.059201|0.072419|0.062860|0.063467|0.107688|0.099769|0.073928|0.072065|0.148974|0.159987|0.237246|0.192501|0.500000| |1.957006|1.883165|1.917351|2.210839|2.998540|3.494352|2.901772|3.513356|2.638638|2.262321|3.756104|4.041488|7.736454|6.452576|8.781922|12.360520|17.497272|8.871995|9.422479|5.795229|7.027473|5.126626|8.428156|3.891645|0.100340|3.818776|3.394617|2.979532|5.622198|0.053701|0.050150|0.047297|0.054408|0.051439|0.049618|0.084129|0.072092|0.063687|0.061378|0.112020|0.107258|0.100689|0.099368|0.160338|0.500000| |2.001773|1.970508|2.004978|2.339931|3.214413|3.802091|3.134432|3.710845|2.726708|2.277009|4.111815|4.911936|10.397577|7.100211|8.754565|12.331120|17.658121|8.962899|7.705875|4.967188|5.669067|4.275486|7.307184|3.277691|0.087621|3.035238|2.751386|2.563146|4.940371|0.055107|0.050689|0.049402|0.057980|0.052829|0.052338|0.084962|0.076334|0.062888|0.061008|0.113773|0.118059|0.128165|0.116460|0.268234|0.302888|0.500000| |1.637845|1.596844|1.605894|1.807181|2.464147|2.794777|2.242607|2.778790|2.080781|1.824658|2.711585|3.031773|5.350118|4.159550|6.033128|7.684806|8.877661|17.694170|12.554895|5.698841|4.989705|7.674684|14.954021|4.749274|0.117811|4.032694|3.765345|3.617566|7.127105|0.045553|0.042243|0.040802|0.046477|0.042879|0.042260|0.063701|0.058378|0.051292|0.049116|0.076951|0.076989|0.080624|0.077662|0.121697|0.217213|0.213399|0.500000| |1.768771|1.725658|1.708324|1.920758|2.589882|2.924619|2.378323|2.979632|2.265000|1.958849|2.871336|3.408437|6.159893|4.897552|6.922242|9.483918|8.895586|17.502545|12.421113|6.968710|5.788666|6.357848|10.372779|4.412588|0.121002|3.595211|3.169803|3.137035|6.534551|0.049785|0.045142|0.043979|0.050911|0.045109|0.044858|0.069083|0.065082|0.055143|0.051799|0.080554|0.078909|0.090528|0.089672|0.144244|0.174137|0.219028|0.301280|0.500000| |1.838619|1.712332|1.660394|1.816269|2.366416|2.592416|2.151892|2.840143|2.286683|2.067610|2.517086|2.764229|4.580206|4.252755|7.227687|7.720589|4.987135|5.668228|12.382854|17.672340|8.985525|7.130461|8.764079|7.552930|0.257678|6.506192|4.377175|3.981777|8.791501|0.052425|0.047586|0.043765|0.049464|0.044747|0.042834|0.071415|0.064824|0.060940|0.054513|0.075698|0.066638|0.069283|0.077026|0.091467|0.130661|0.109371|0.127686|0.142014|0.500000| |1.913282|1.808679|1.743440|1.921049|2.509388|2.764715|2.300168|3.014820|2.414940|2.129199|2.709691|3.147417|5.364516|4.953252|7.934714|9.438436|5.758334|6.940530|12.389853|17.505402|8.880485|6.196735|8.303776|5.421360|0.177032|4.336316|3.382189|3.289730|7.266556|0.054913|0.048867|0.046105|0.053139|0.046308|0.045155|0.074611|0.070169|0.061860|0.055383|0.079271|0.071141|0.079666|0.088581|0.110755|0.132692|0.129148|0.142368|0.203585|0.301882|0.500000| |2.407451|2.201236|2.113208|2.357967|3.003089|3.330129|2.896250|3.857644|3.247234|2.811319|3.507753|3.966122|6.742764|7.604978|14.589099|12.526041|5.701520|4.983738|7.687122|8.892054|17.687375|4.180363|6.058308|3.891915|0.117267|3.762692|2.963673|2.684485|5.413459|0.068855|0.060808|0.054964|0.064147|0.056406|0.053419|0.106415|0.092853|0.083898|0.072353|0.109559|0.088113|0.093088|0.114449|0.123207|0.143504|0.127284|0.109586|0.130143|0.213919|0.218342|0.500000| |2.157490|1.993286|1.969215|2.214797|2.881888|3.240229|2.771024|3.577331|2.885864|2.535784|3.428310|3.641659|6.353234|6.618161|11.196905|12.355887|7.012909|5.791222|9.410983|8.872266|17.491306|5.037368|7.211602|4.510735|0.125262|4.714448|3.648118|3.102634|6.051538|0.060259|0.055379|0.049983|0.057186|0.053274|0.050078|0.094771|0.079227|0.074626|0.067591|0.109025|0.090275|0.086728|0.098188|0.118386|0.207394|0.142758|0.130423|0.132991|0.220076|0.174105|0.301985|0.500000| |1.478536|1.380748|1.355764|1.458084|1.919940|2.073180|1.672819|2.214961|1.745143|1.639750|1.893704|1.971870|3.091044|2.628766|4.569062|4.247329|3.122666|3.490044|6.388567|4.694766|3.891001|5.542057|8.012107|8.857988|0.221206|17.562348|8.778600|6.675553|12.400812|0.041714|0.039181|0.035820|0.039178|0.037149|0.035305|0.053423|0.048413|0.048203|0.044308|0.056668|0.051510|0.050685|0.054148|0.062181|0.090302|0.074070|0.092606|0.086666|0.165780|0.110294|0.099068|0.117151|0.500000| |1.608660|1.504577|1.491254|1.628317|2.152871|2.359822|1.919917|2.503640|1.962728|1.813687|2.228203|2.310699|3.728496|3.231156|5.489570|5.436295|4.122931|4.514528|8.671032|5.945604|5.116752|7.100838|9.773112|8.618038|0.192159|17.585287|8.661817|5.693884|10.362690|0.045013|0.042357|0.038683|0.042731|0.040812|0.038675|0.061050|0.053986|0.053072|0.049199|0.067448|0.061019|0.058724|0.062388|0.074662|0.125401|0.093565|0.118847|0.104568|0.198415|0.126309|0.120460|0.167868|0.301121|0.500000| |1.312565|1.240830|1.236503|1.332156|1.779063|1.925394|1.527930|1.998064|1.538633|1.449505|1.721736|1.761343|2.735107|2.232995|3.813961|3.528316|2.760005|3.057815|5.071880|3.349646|2.966209|4.602299|7.877537|5.747404|0.127928|8.698830|17.585883|8.690938|10.523337|0.036623|0.034993|0.032313|0.035044|0.034030|0.032444|0.046714|0.042262|0.042029|0.039716|0.051011|0.047871|0.045949|0.047510|0.055694|0.082612|0.067609|0.087195|0.075095|0.103521|0.080971|0.074370|0.090331|0.219155|0.193215|0.500000| |1.373262|1.307861|1.311176|1.429470|1.922763|2.107009|1.673595|2.155730|1.645080|1.524563|1.918936|1.978269|3.144014|2.553495|4.232503|4.158791|3.442623|3.945438|6.543387|3.900688|3.410775|6.373055|11.777772|6.702069|0.136270|8.803461|17.595438|8.790635|11.387578|0.038177|0.036355|0.033886|0.037122|0.035901|0.034426|0.050188|0.045195|0.043849|0.041753|0.056609|0.053898|0.051710|0.052599|0.064864|0.105338|0.083190|0.117658|0.092790|0.114354|0.092005|0.081916|0.104050|0.174253|0.219090|0.301931|0.500000| |1.216136|1.158390|1.145626|1.227374|1.640389|1.765602|1.393436|1.828948|1.407178|1.323045|1.556169|1.625972|2.514295|2.027701|3.438868|3.209903|2.502324|2.918662|4.809924|3.160307|2.647807|4.618882|8.201649|6.196651|0.142294|6.315116|8.704716|17.577434|16.730451|0.034198|0.032348|0.030331|0.032947|0.031318|0.030240|0.042206|0.039194|0.038212|0.035935|0.045356|0.043082|0.042965|0.044231|0.052029|0.071337|0.062404|0.083563|0.074996|0.096734|0.080661|0.067384|0.075964|0.170225|0.131074|0.222175|0.176438|0.500000| |1.232969|1.183897|1.178806|1.273941|1.716265|1.863708|1.466209|1.900348|1.446793|1.344833|1.653833|1.736647|2.721510|2.166306|3.589471|3.482380|2.841079|3.433961|5.507354|3.333651|2.782468|5.672720|11.703858|6.365525|0.135287|5.855690|8.709620|17.629910|16.563291|0.034520|0.032654|0.030908|0.033785|0.032115|0.031188|0.043445|0.040271|0.038525|0.036585|0.047872|0.046262|0.046180|0.046659|0.057142|0.081342|0.071163|0.103470|0.086765|0.096897|0.084555|0.068925|0.079446|0.136841|0.130434|0.186637|0.225858|0.300507|0.500000| 1286.777655 -8233.248734 3222.299279 -174.308339 -3898.480140 2610.214938 -1288.265202 2.001156 40C46FFFFFFFFFEF 43F45DBE30FAB5EB 4378D3CD088215D8 42777F56A1F9E000 B99E600000000003 442CD8112719B203