Version2.4 2021-04-30T01:35:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)NCCC(C)C)N(C)c1ccc(cc1)N C20422554 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)NCCC(C)C)N(C)c1ccc(cc1)N C01[X(C15H25N3O1)] 126 C1 335 C[C@H](N(c1ccc(cc1)N)C)C(=O)NCCC(C)C C[C@H](N(c1ccc(cc1)N)C)C(=O)NCCC(C)C CC(C)CCNC(=O)[C@H](C)N(C)c1ccc(N)cc1 InChIKey=KIGIKSBTSLLBJF-LBPRGKRZSA-N InChI=1S/C15H25N3O/c1-11(2)9-10-17-15(19)12(3)18(4)14-7-5-13(16)6-8-14/h5-8,11-12H,9-10,16H2,1-4H3,(H,17,19)/t12-/m0/s1 InChI=1/C15H25N3O/c1-11(2)9-10-17-15(19)12(3)18(4)14-7-5-13(16)6-8-14/h5-8,11-12H,9-10,16H2,1-4H3,(H,17,19)/t12-/m0/s1/f/h17H C[C@@H](C(=O)NCCC(C)C)N(C)c1ccc(cc1)N C01[X(C15H25N3O1)] 126 C01 335 C[C@H](N(c1ccc(cc1)N)C)C(=O)NCCC(C)C C[C@H](N([C]1[CH][CH][C]([CH][CH]1)N)C)C(=O)NCCC(C)C CC(C)CCNC(=O)[C@H](C)N(C)[C]1[CH][CH][C](N)[CH][CH]1 InChIKey=KIGIKSBTSLLBJF-LBPRGKRZSA-N InChI=1S/C15H25N3O/c1-11(2)9-10-17-15(19)12(3)18(4)14-7-5-13(16)6-8-14/h5-8,11-12H,9-10,16H2,1-4H3,(H,17,19)/t12-/m0/s1 InChI=1/C15H25N3O/c1-11(2)9-10-17-15(19)12(3)18(4)14-7-5-13(16)6-8-14/h5-8,11-12H,9-10,16H2,1-4H3,(H,17,19)/t12-/m0/s1/f/h17H 1437.9073759531 -820.7977286 1-A 8683.7484 72 263 335 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.50979 -15.56844 -15.56512 -15.56482 -11.33078 -11.27410 -11.26389 -11.25774 -11.25083 -11.24955 -11.23286 -11.23220 -11.22717 -11.22606 -11.22367 -11.21180 -11.20707 -11.20553 -11.20469 -1.37799 -1.25392 -1.22607 -1.21803 -1.12545 -1.08791 -1.03236 -1.01838 -0.98818 -0.98672 -0.92744 -0.92168 -0.88367 -0.84156 -0.83754 -0.79467 -0.76954 -0.76456 -0.71273 -0.69706 -0.69380 -0.67866 -0.64678 -0.63525 -0.62533 -0.62007 -0.61136 -0.60443 -0.58900 -0.58561 -0.58459 -0.56745 -0.56305 -0.55253 -0.54896 -0.53981 -0.53285 -0.52883 -0.52233 -0.51035 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5592.39 0.416365 0.436330 0.437274 0.365242 -820.381364 -820.361399 -820.360454 -820.432486 2.415965D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@@H](C(=O)NCCC(C)C)N(C)c1ccc(cc1)N C20422554 RHF 6-31G(d) (6D,10F) C1 263.199763 |X|Y|Z| 28.920264 24.241384 85.203925 39.090668 6 6 6 |36.858105| |12.452737|36.858105| |8.965312|17.570906|0.500000| |7.538216|12.406706|0.253790|36.858105| |6.843275|7.968709|0.186274|15.825729|73.516695| |5.116833|7.811814|0.186783|14.149701|15.080679|53.358707| |3.842860|4.991394|0.127157|7.765597|12.101240|17.893240|36.858105| |3.437583|4.124319|0.101205|5.775508|9.700571|10.445368|12.449489|36.858105| |2.720817|3.123537|0.079780|4.050517|7.189131|6.713956|7.383114|12.401534|36.858105| |2.596364|2.895145|0.075382|3.760480|7.160225|5.778797|6.073279|7.462412|12.427393|36.858105| |2.437157|2.703043|0.068483|3.309838|5.876291|5.197159|4.875159|7.570198|12.435852|7.573054|36.858105| |7.526908|13.004763|0.257936|7.673006|9.490577|9.476455|4.584855|3.991939|3.031041|2.694091|2.691087|53.358707| |6.380278|7.748020|0.158178|6.087909|8.354812|7.803218|4.192337|4.061679|3.074293|2.674647|2.847735|17.867195|36.858105| |5.797532|7.795250|0.213406|5.142035|7.097502|6.644896|3.581843|3.139919|2.525141|2.280620|2.275756|18.169339|7.801762|36.858105| |4.533017|6.094909|0.195919|4.567679|6.446843|6.249922|3.487323|2.950979|2.433154|2.216639|2.161630|10.681933|5.212554|13.682606|36.858105| |3.609028|4.338181|0.137146|3.454272|5.164869|4.708904|2.808304|2.441750|2.082905|1.920450|1.880790|6.995208|3.962496|7.874040|13.809769|36.858105| |3.383030|3.776018|0.113484|2.997826|4.594423|4.000115|2.432199|2.185459|1.881368|1.739429|1.732659|6.106540|3.750988|6.755409|7.905584|13.670803|36.858105| |3.826089|4.102515|0.116857|3.147424|4.814966|4.104083|2.465862|2.260809|1.924043|1.770302|1.790795|6.922850|4.460155|7.880818|6.928163|7.990698|13.730632|36.858105| |5.009787|5.510932|0.147950|3.930298|5.816576|5.015517|2.891196|2.648286|2.190791|1.995741|2.028352|10.451349|6.534329|13.733851|8.017892|6.913162|7.891942|13.737230|36.858105| |2.756874|2.979586|0.089206|2.472112|3.892849|3.314502|2.082656|1.891632|1.663104|1.551514|1.543947|4.593772|2.953407|4.515933|5.162496|7.847193|13.616113|7.848192|5.152371|53.358707| |17.583057|8.733840|0.173881|6.810188|11.622398|6.595582|3.780920|3.580431|2.816594|2.668543|2.576213|8.978621|6.797702|4.945494|3.853934|3.141770|3.009397|3.453731|4.493002|3.396079|0.500000| |17.624255|8.848571|0.219280|6.914277|13.016078|6.362260|3.696379|3.263744|2.645952|2.605914|2.350172|7.538655|4.750669|4.592564|3.922349|3.234911|3.012112|3.286490|4.031882|3.438308|0.303328|0.500000| |17.557453|8.840756|0.212890|5.494750|8.816612|5.696989|3.241426|2.935845|2.387356|2.272364|2.172881|9.441913|5.927561|6.264157|4.745886|3.905874|3.810545|4.482155|5.943420|4.181190|0.300147|0.300507|0.500000| |4.837901|7.578851|0.183963|9.511894|10.925008|26.077076|8.956622|6.410892|4.383396|3.665555|3.557997|11.428951|6.585647|5.790098|5.454945|3.943214|3.288522|3.365743|4.171495|3.638104|0.126514|0.117940|0.115319|0.500000| |3.311911|4.276734|0.114271|5.835272|9.033807|12.592366|17.544300|8.825317|6.817538|5.513069|4.572221|5.626072|3.727358|3.407587|3.462529|2.828402|2.417547|2.401216|2.756210|2.839830|0.089163|0.088485|0.080285|0.223152|0.500000| |3.782507|4.695264|0.123536|7.393715|13.602712|12.657045|17.655551|8.801494|6.623189|6.650887|4.429284|5.490849|3.646608|3.243279|3.189559|2.618589|2.279779|2.300365|2.662848|2.686288|0.102307|0.105783|0.087928|0.180896|0.302689|0.500000| |3.758992|4.308216|0.102518|6.125825|11.095938|9.473155|8.899389|17.523239|8.818783|6.850269|6.822483|5.476154|4.233264|3.110911|2.844755|2.360200|2.143946|2.252595|2.664071|2.524885|0.112800|0.099563|0.087317|0.157591|0.173909|0.214049|0.500000| |3.358510|4.067026|0.098673|5.266427|8.292901|9.708317|8.913807|17.500866|8.861795|5.477432|7.147154|5.763101|4.505001|3.321646|3.081799|2.542612|2.286615|2.382444|2.808673|2.679820|0.097853|0.086008|0.081218|0.189277|0.210716|0.174027|0.303114|0.500000| |2.522801|2.940292|0.076717|3.707031|6.384785|6.337671|6.887274|8.902081|17.476339|8.912704|8.933260|3.957453|2.892980|2.475937|2.438866|2.101766|1.883175|1.901416|2.140772|2.275602|0.071273|0.068000|0.062380|0.119509|0.208583|0.167189|0.173962|0.212273|0.500000| |2.262233|2.487262|0.065484|3.099566|5.838545|4.698107|4.614807|5.452793|8.781896|17.541584|7.005655|3.194612|2.340691|2.029952|1.987010|1.748384|1.593827|1.616083|1.800046|1.954488|0.064489|0.063150|0.055887|0.085596|0.123547|0.136760|0.140461|0.123143|0.212106|0.500000| |2.674744|3.024835|0.080390|3.990839|7.679091|6.149567|6.664691|6.693100|8.708403|17.566216|5.483259|3.753303|2.653453|2.347693|2.318381|2.003999|1.795233|1.809161|2.032404|2.178567|0.074763|0.075576|0.064852|0.106157|0.172060|0.228817|0.166857|0.137536|0.213432|0.302561|0.500000| |2.718743|2.946826|0.075718|3.837110|7.643753|5.571876|5.454283|6.807334|8.771963|17.529528|6.786934|3.666779|2.710846|2.262715|2.165024|1.875915|1.714563|1.762115|1.996927|2.080074|0.078918|0.076499|0.065509|0.097091|0.129671|0.170010|0.204643|0.140634|0.173529|0.301434|0.301859|0.500000| |2.410981|2.694817|0.067971|3.214706|5.523344|5.126818|4.583760|6.917094|8.750783|5.488652|17.540285|3.771246|2.989786|2.351425|2.223482|1.935775|1.789274|1.855393|2.103696|2.166283|0.070898|0.063553|0.060299|0.101276|0.122624|0.110778|0.168284|0.215974|0.213440|0.142207|0.122330|0.138955|0.500000| |2.153642|2.362765|0.060850|2.832797|5.075168|4.373641|4.024953|5.488658|8.762100|6.933410|17.542881|3.193125|2.453150|2.027927|1.949502|1.720471|1.590128|1.632592|1.824591|1.948226|0.062714|0.058242|0.053926|0.083910|0.108892|0.105408|0.139642|0.144050|0.213441|0.211518|0.141785|0.168182|0.301562|0.500000| |2.518891|2.723350|0.068159|3.325525|6.054272|4.994983|4.479477|6.840577|8.772245|6.836440|17.525395|3.644686|2.886088|2.248322|2.103264|1.831009|1.702271|1.777255|2.023436|2.063793|0.075367|0.067656|0.062053|0.093852|0.111489|0.116444|0.201888|0.175681|0.173682|0.171994|0.139039|0.200436|0.301460|0.301600|0.500000| |6.802243|6.684143|0.141077|5.119610|7.601851|6.176996|3.515131|3.465402|2.721931|2.429851|2.572310|12.101935|17.513775|6.672418|4.520430|3.642454|3.622671|4.502087|6.605257|3.942440|0.217872|0.137112|0.188155|0.135858|0.087025|0.088274|0.103056|0.103831|0.070689|0.059683|0.066757|0.069456|0.074333|0.062320|0.073669|0.500000| |4.734447|5.650624|0.128353|4.776801|6.782103|6.679593|3.803852|3.763473|2.933259|2.510186|2.770093|12.488020|17.591540|7.217315|5.093005|4.006414|3.855546|4.594329|6.480668|4.144250|0.136876|0.104599|0.128193|0.163804|0.097870|0.090802|0.105239|0.120421|0.078200|0.061871|0.068733|0.069659|0.082721|0.066739|0.076878|0.300906|0.500000| |5.980872|7.184650|0.144696|6.889964|9.536394|9.031612|4.916778|5.040308|3.617385|3.078013|3.349461|12.474692|17.578980|5.692039|4.311720|3.358632|3.133976|3.569129|4.787076|3.474136|0.190170|0.129847|0.142474|0.199614|0.116100|0.116016|0.151385|0.158022|0.091989|0.073586|0.083462|0.087482|0.097641|0.078157|0.095486|0.302104|0.301780|0.500000| |4.352915|6.220555|0.209975|5.074358|7.013877|7.333503|4.031146|3.249962|2.665538|2.426094|2.311683|9.891461|4.823269|8.930769|17.707529|8.964205|5.638058|4.980033|5.682270|5.697903|0.103037|0.108028|0.119447|0.180790|0.113819|0.101825|0.085164|0.093160|0.075047|0.060028|0.071502|0.065021|0.065650|0.057841|0.061786|0.113110|0.128934|0.117804|0.500000| |3.126593|3.723964|0.119127|3.127839|4.765851|4.339979|2.668557|2.304261|2.000709|1.858366|1.799434|5.691942|3.322608|5.623446|8.950497|17.696889|8.895531|5.663619|4.971301|9.762859|0.076281|0.080221|0.091943|0.099463|0.076099|0.069776|0.061293|0.066129|0.056671|0.047301|0.054238|0.050070|0.051268|0.046102|0.048352|0.084894|0.093349|0.081101|0.216925|0.500000| |3.389961|3.466241|0.097044|2.744790|4.300585|3.567661|2.194343|2.048960|1.766060|1.632668|1.664636|5.624436|3.875683|5.629685|4.978985|5.661732|8.917469|17.695846|8.935179|9.754809|0.087308|0.082132|0.110718|0.079922|0.059253|0.057243|0.057096|0.059926|0.048355|0.041668|0.046092|0.045339|0.047934|0.042371|0.046122|0.112947|0.111650|0.088222|0.107955|0.124185|0.500000| |5.183383|5.205229|0.131238|3.795096|5.741121|4.752805|2.780816|2.622621|2.168847|1.975440|2.038786|9.487690|7.156864|8.899424|5.669456|4.974736|5.648232|8.985868|17.736121|5.704784|0.136859|0.113332|0.174384|0.107379|0.072517|0.071318|0.074660|0.077520|0.058186|0.049524|0.055296|0.055473|0.058837|0.050806|0.057163|0.233367|0.193717|0.142357|0.124363|0.107866|0.218158|0.500000| |2.522836|2.769688|0.083393|2.356574|3.718390|3.213087|2.044218|1.849548|1.639707|1.529719|1.518670|4.237194|2.722044|4.034524|4.828853|7.368868|9.418322|5.862814|4.313550|25.991640|0.063680|0.064896|0.076381|0.072079|0.057597|0.053804|0.049945|0.053451|0.046153|0.039471|0.043959|0.041597|0.043507|0.039271|0.041181|0.073001|0.078395|0.066423|0.113965|0.218333|0.147779|0.099184|0.500000| |2.573048|2.725968|0.079721|2.283368|3.623736|3.060763|1.941134|1.790673|1.581893|1.473514|1.483789|4.224134|2.817709|4.032831|4.316932|5.850290|9.418913|7.377434|4.818633|25.993570|0.065825|0.065334|0.079814|0.068339|0.053842|0.051035|0.048979|0.052003|0.044071|0.038015|0.041958|0.040426|0.042629|0.038276|0.040600|0.077936|0.081678|0.067739|0.099057|0.147541|0.218752|0.114121|0.323006|0.500000| 819.945125 -4792.142396 1828.628078 -115.136028 -2258.705222 1437.907479 -820.797743 2.001040 BCF7FFFFFFFFFFFA 4286E29141BC7FFC 4214579D8FC3FFFC 4074000000000000 B7A16C2614EA0800 40E323FFFFFFFFFF