Version2.4 2021-04-30T09:41:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCN(C(C)C)C(=O)c1ccc(c(c1)N)N(C)C C40302715 RHF 6-31G(d) (6D,7F) CCCN(C(C)C)C(=O)c1ccc(c(c1)N)N(C)C C01[X(C15H25N3O1)] 126 C1 335 CCCN(C(=O)c1ccc(c(c1)N)N(C)C)C(C)C CCCN(C(=O)c1ccc(c(c1)N)N(C)C)C(C)C CCCN(C(C)C)C(=O)c1ccc(N(C)C)c(N)c1 InChIKey=OCWJDASVBSBREF-UHFFFAOYSA-N InChI=1S/C15H25N3O/c1-6-9-18(11(2)3)15(19)12-7-8-14(17(4)5)13(16)10-12/h7-8,10-11H,6,9,16H2,1-5H3 InChI=1/C15H25N3O/c1-6-9-18(11(2)3)15(19)12-7-8-14(17(4)5)13(16)10-12/h7-8,10-11H,6,9,16H2,1-5H3 CCCN(C(C)C)C(=O)c1ccc(c(c1)N)N(C)C C01[X(C15H25N3O1)] 126 C01 335 CCCN(C(=O)c1ccc(c(c1)N)N(C)C)C(C)C CCCN(C(=O)[C]1[CH][CH][C]([C]([CH]1)N)N(C)C)C(C)C CCCN(C(C)C)C(=O)[C]1[CH][CH][C]([C](N)[CH]1)N(C)C InChIKey=OCWJDASVBSBREF-UHFFFAOYSA-N InChI=1S/C15H25N3O/c1-6-9-18(11(2)3)15(19)12-7-8-14(17(4)5)13(16)10-12/h7-8,10-11H,6,9,16H2,1-5H3 InChI=1/C15H25N3O/c1-6-9-18(11(2)3)15(19)12-7-8-14(17(4)5)13(16)10-12/h7-8,10-11H,6,9,16H2,1-5H3 1501.9064529863 -820.7797976 1-A 7005.4161 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| -20.51181 -15.57480 -15.56129 -15.55636 -11.33798 -11.27273 -11.27084 -11.25726 -11.24801 -11.24630 -11.24220 -11.23760 -11.23164 -11.22420 -11.22270 -11.21634 -11.21536 -11.20996 -11.20754 -1.38106 -1.25688 -1.23543 -1.20640 -1.13232 -1.06438 -1.03825 -1.01843 -0.99323 -0.96072 -0.94473 -0.92778 -0.88763 -0.84676 -0.82789 -0.81632 -0.79894 -0.73559 -0.69997 -0.69229 -0.67555 -0.66165 -0.64512 -0.62555 -0.62129 -0.61854 -0.61330 -0.60826 -0.59915 -0.59269 -0.58702 -0.56767 -0.56484 -0.55432 -0.54782 -0.53908 -0.53781 -0.52962 -0.51832 -0.51618 -0.51191 -0.49721 -0.49518 -0.48596 -0.48134 -0.48031 -0.46691 -0.44266 -0.40726 -0.37860 -0.35591 -0.32188 -0.28756 |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|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|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|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| 0.13297 0.15567 0.21638 0.22647 0.23275 0.24569 0.24903 0.25882 0.27025 0.28050 0.28624 0.29157 0.29966 0.30656 0.30870 0.31197 0.31796 0.32554 0.33330 0.33429 0.34035 0.34216 0.34645 0.35049 0.35603 0.35865 0.36324 0.37073 0.37737 0.38244 0.39339 0.40208 0.42047 0.43201 0.43505 0.45440 0.45903 0.46640 0.47341 0.49996 0.52046 0.54503 0.56055 0.58604 0.61764 0.65226 0.67243 0.68339 0.68811 0.70017 0.70735 0.73189 0.75227 0.75293 0.76479 0.76660 0.77293 0.77930 0.78416 0.79455 0.79759 0.80070 0.82338 0.83194 0.84508 0.85154 0.86441 0.88226 0.89159 0.89855 0.89999 0.92660 0.93570 0.95025 0.95359 0.95930 0.96483 0.97234 0.98929 0.99367 1.00972 1.02545 1.03244 1.04813 1.05346 1.07560 1.08657 1.09114 1.09784 1.10382 1.10484 1.11404 1.12279 1.12641 1.14410 1.14814 1.15892 1.16619 1.17228 1.17568 1.17709 1.18420 1.18629 1.19037 1.19525 1.19848 1.20850 1.21316 1.22194 1.22717 1.23161 1.23358 1.24615 1.24847 1.25880 1.26397 1.27750 1.28230 1.28530 1.30087 1.30344 1.31177 1.32829 1.33694 1.35766 1.36743 1.37814 1.40035 1.40791 1.45700 1.46008 1.47276 1.47967 1.49743 1.50694 1.52779 1.57744 1.58959 1.61990 1.65078 1.65802 1.67200 1.68100 1.69593 1.69667 1.73080 1.74126 1.76189 1.76982 1.79061 1.80986 1.82262 1.83323 1.90151 1.91450 1.95179 1.97092 1.99117 2.02512 2.04302 2.07001 2.08495 2.10119 2.12107 2.12908 2.13992 2.16450 2.17561 2.18306 2.19481 2.19677 2.19819 2.22972 2.24810 2.25573 2.26028 2.27329 2.27773 2.29329 2.30605 2.32178 2.33989 2.34757 2.35591 2.37638 2.38927 2.39258 2.41012 2.42120 2.43827 2.44409 2.45645 2.46939 2.47711 2.49700 2.52198 2.53479 2.54276 2.56750 2.58188 2.58828 2.60025 2.61103 2.61736 2.63277 2.64223 2.64935 2.65868 2.68267 2.71808 2.73066 2.76101 2.76764 2.78113 2.79635 2.80348 2.82350 2.84305 2.85566 2.88168 2.90506 2.91694 2.92283 2.96036 2.97185 2.99038 3.02900 3.04826 3.05298 3.07430 3.10979 3.13175 3.14380 3.16815 3.18607 3.23175 3.25468 3.29160 3.35784 3.39607 3.46094 3.58144 3.61902 3.86454 4.32000 4.48744 4.54871 4.56894 4.59108 4.59940 4.60532 4.66245 4.69724 4.70147 4.72412 4.78338 4.79839 4.81293 4.90134 4.98235 5.02281 5.03822 5.24074 11.44311 -1.3221 -3.6685 -2.3512 4.5535 |XX|YY|ZZ|XY|XZ|YZ| -104.9965 -121.1690 -114.1505 -3.1899 -1.3677 -7.4225 |XX|YY|ZZ|XY|XZ|YZ| 8.4422 -7.7303 -0.7118 -3.1899 -1.3677 -7.4225 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -45.5015 -10.2485 -11.8356 -5.9847 -19.4008 -3.1493 -9.8360 6.5264 -16.1017 4.3511 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4848.87 4857.48 4891.30 5443.44 5595.27 0.416261 0.436196 0.437140 0.367488 -820.363536 -820.343602 -820.342657 -820.412309 2.336140D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CCCN(C(C)C)C(=O)c1ccc(c(c1)N)N(C)C C40302715 RHF 6-31G(d) (6D,10F) C1 263.199763 |X|Y|Z| 31.387735 22.134936 74.365705 37.245200 6 6 6 |36.858105| |12.462810|36.858105| |7.522319|12.457446|36.858105| |4.940238|7.574385|13.015521|53.358707| |4.162369|5.851920|7.698972|17.555811|36.858105| |3.408039|4.261805|5.655804|10.321165|12.445109|36.858105| |3.432410|4.642676|5.136314|10.192184|12.445288|7.512514|36.858105| |4.182317|5.933732|7.964179|19.011984|7.448951|5.454732|6.207028|36.858105| |4.415198|6.007393|7.209404|11.571172|5.276398|4.141682|4.615881|15.807566|73.516695| |3.156103|4.108047|5.021490|10.406372|6.148586|5.138490|6.143412|12.658360|14.538530|36.858105| |2.764048|3.422913|4.285048|8.252901|5.485504|5.472117|5.253798|7.551397|9.964571|13.779317|36.858105| |2.310366|2.768032|3.272854|5.790598|4.118429|4.231166|4.273042|5.030941|7.420268|7.962574|13.722236|36.858105| |2.160519|2.578743|2.910487|5.014889|3.578113|3.476554|3.960470|4.437417|6.871662|6.825230|7.876335|13.772262|36.858105| |2.336701|2.842081|3.116837|5.406816|3.746629|3.384224|4.305872|5.047640|7.975914|7.885701|6.829717|7.933253|13.559074|36.858105| |2.810433|3.566682|3.956295|7.252468|4.679054|3.922367|5.291277|7.668173|11.552408|13.726302|7.952973|6.923238|7.909691|13.742162|36.858105| |2.105243|2.504594|2.640488|4.353747|3.060504|2.765354|3.547837|3.886297|6.510170|5.159202|4.555948|5.187837|7.881263|13.681881|7.872776|53.358707| |1.861046|2.165732|2.391720|3.941725|2.872166|2.852834|3.175737|3.332304|5.363957|4.518780|5.088720|7.698913|13.363497|7.869099|5.158554|9.420026|53.358707| |1.734526|1.996389|2.214106|3.608804|2.718487|2.814459|2.983382|2.915908|4.646170|3.774465|4.450354|6.498948|7.811940|5.236688|3.981872|6.380765|17.908164|36.858105| |1.740134|1.990473|2.182613|3.488605|2.471009|2.447584|2.645108|2.971958|4.986985|3.829177|4.195840|5.721326|7.915184|6.027316|4.335506|8.049143|17.810637|7.896499|36.858105| |17.525127|8.755400|6.804164|6.227707|4.094227|3.497530|3.304904|3.740432|6.725644|2.914386|2.632273|2.213045|2.048777|2.176314|2.571131|2.664349|2.419804|1.679167|1.657492|0.500000| |17.554662|8.781148|5.476060|5.549784|3.593167|2.961695|3.134581|3.602574|6.805854|2.827207|2.472138|2.110869|2.008924|2.189719|2.601518|2.736080|2.382151|1.630424|1.642099|0.301813|0.500000| |17.541201|8.777233|6.824929|6.219120|3.706198|3.142248|3.075345|4.086507|8.058210|3.089460|2.725862|2.282264|2.128967|2.293006|2.747313|2.812834|2.500661|1.705278|1.739185|0.301456|0.301940|0.500000| |8.843400|17.588427|8.917507|9.409249|5.156199|3.781865|4.465077|6.390499|12.756826|4.361936|3.476196|2.831316|2.696899|3.060853|3.933342|3.704015|3.067485|2.040591|2.084692|0.172672|0.211844|0.210929|0.500000| |8.858758|17.510726|8.831344|9.408099|6.367844|4.438798|5.263859|5.259238|8.821982|3.903280|3.283462|2.699448|2.537798|2.798371|3.462542|3.384215|2.920455|1.994974|1.947483|0.210411|0.212781|0.172971|0.302934|0.500000| |6.909773|8.834414|17.547223|12.550699|7.470255|6.237784|4.781413|5.876475|9.268988|4.242510|3.889807|3.041703|2.672682|2.781777|3.387280|3.234109|3.042678|2.114483|2.036838|0.204909|0.140836|0.170339|0.174218|0.210490|0.500000| |6.894015|8.880123|17.646224|12.511540|5.694738|4.706771|4.173929|7.603456|14.230202|4.855251|4.214714|3.231857|2.862645|3.045520|3.834768|3.518765|3.212394|2.169734|2.196282|0.168934|0.140876|0.204876|0.214621|0.173851|0.303379|0.500000| |4.779085|6.748856|7.985037|12.817239|17.597544|9.030067|9.093863|5.814116|8.179715|4.681645|4.198937|3.337781|2.988803|3.151212|3.836637|3.646331|3.376671|2.366186|2.173731|0.134824|0.114088|0.112265|0.151841|0.227863|0.236871|0.154620|0.500000| |2.973113|3.659399|4.742792|8.896557|8.747263|17.610446|6.846153|5.415775|7.245685|5.759502|6.945235|5.312126|4.101753|3.806110|4.288062|4.111857|4.494878|3.300403|2.771540|0.083209|0.072815|0.077987|0.094145|0.103495|0.136746|0.116761|0.174841|0.500000| |3.108816|3.754372|4.576719|7.572297|8.835131|17.537674|6.817682|4.267101|6.069076|4.124167|4.351317|3.636007|3.097631|3.010199|3.373290|3.448175|3.578506|2.650736|2.254164|0.090233|0.076757|0.078703|0.092512|0.112691|0.142639|0.106898|0.222090|0.302095|0.500000| |3.587573|4.314997|6.062654|9.658339|8.781619|17.558942|5.473615|5.089314|7.202034|4.543944|4.883045|3.794807|3.109801|3.015222|3.481182|3.398420|3.526739|2.555374|2.282783|0.104872|0.084681|0.093301|0.103743|0.119940|0.204667|0.144380|0.211970|0.301027|0.301339|0.500000| |3.633899|5.061745|5.095530|9.488693|8.777375|5.472835|17.560291|6.264795|8.729886|5.881240|4.634370|3.853789|3.757526|4.345386|5.546147|5.043749|4.136683|2.782370|2.576446|0.094183|0.094208|0.089523|0.142312|0.163694|0.125290|0.115507|0.213319|0.140176|0.139561|0.122683|0.500000| |3.143820|4.039460|4.302769|7.552049|8.906814|6.837037|17.544492|4.617526|6.541588|4.600910|4.224191|3.648940|3.422140|3.614109|4.151501|4.227362|3.908808|2.782401|2.402875|0.086237|0.081133|0.077615|0.105642|0.131024|0.117524|0.098482|0.226243|0.168423|0.203104|0.140133|0.301548|0.500000| |2.979873|3.880407|4.391656|8.727281|8.692812|6.833386|17.633151|6.098524|7.996805|7.248149|6.442599|5.366682|4.974650|5.319229|6.329581|5.674447|5.228996|3.587331|3.068721|0.079493|0.075952|0.076349|0.106879|0.115915|0.113203|0.105032|0.175050|0.203641|0.169078|0.139722|0.301012|0.302442|0.500000| |2.854250|3.481660|4.583667|8.600810|5.718332|6.377815|4.909834|6.940457|9.314931|8.905756|17.751498|8.916978|5.628866|4.932607|5.647913|4.935282|5.626938|3.857792|3.556501|0.076843|0.069792|0.078576|0.095066|0.091866|0.119905|0.126688|0.121915|0.235131|0.134295|0.167151|0.117189|0.113031|0.155983|0.500000| |2.121666|2.484580|2.935781|4.991812|3.636156|3.959302|3.679399|4.100073|6.223084|5.667910|8.951249|17.727366|8.951204|5.641927|4.979164|5.710616|9.567063|7.094765|5.505307|0.057183|0.053910|0.058413|0.069578|0.067446|0.077807|0.081013|0.083826|0.139709|0.096703|0.100949|0.091296|0.090801|0.123991|0.216475|0.500000| |2.959859|3.787705|3.962837|6.910106|4.378612|3.529621|4.992622|7.166872|12.102049|8.934540|5.659840|4.978342|5.630690|8.933244|17.714641|9.791390|5.697224|3.333076|3.695560|0.073729|0.077304|0.080085|0.121294|0.102140|0.092410|0.106320|0.104133|0.102501|0.085905|0.088196|0.158477|0.110327|0.153013|0.124282|0.107979|0.500000| |1.923366|2.258740|2.382230|3.885796|2.808108|2.603191|3.268188|3.340685|5.546069|4.335487|4.086494|4.882202|7.499449|9.516203|5.891659|25.974898|10.951814|5.380713|6.543958|0.050192|0.051160|0.052324|0.067142|0.062816|0.060564|0.064559|0.068789|0.079519|0.067311|0.065217|0.092929|0.081684|0.107172|0.092547|0.114720|0.148110|0.500000| |2.173961|2.598991|2.668796|4.357336|3.069232|2.699122|3.631064|3.855189|6.549973|4.831057|4.063586|4.327804|5.853183|9.438707|7.399196|26.004080|7.012786|3.859144|4.526587|0.055742|0.058236|0.058880|0.079484|0.072278|0.066254|0.071908|0.075700|0.080095|0.069176|0.067563|0.109534|0.088464|0.115453|0.092052|0.099080|0.219512|0.319781|0.500000| |1.710955|1.953281|2.194784|3.545417|2.649552|2.816101|2.809272|2.842496|4.543334|3.617184|4.459642|6.514222|6.630608|4.501533|3.633903|5.346515|12.148105|17.455373|7.020756|0.046250|0.044432|0.046998|0.055054|0.053818|0.058707|0.060298|0.064136|0.092641|0.073299|0.072234|0.072068|0.072847|0.092227|0.111709|0.229306|0.084701|0.118903|0.091786|0.500000| |1.589150|1.809194|1.976028|3.157345|2.379918|2.446156|2.615748|2.528513|4.102729|3.155646|3.564892|4.771000|5.710002|4.350423|3.382434|5.753494|12.518637|17.566931|7.163079|0.042777|0.041807|0.043419|0.051450|0.050364|0.052586|0.053853|0.058592|0.077819|0.064930|0.062230|0.068759|0.068847|0.085316|0.087881|0.141383|0.081559|0.139528|0.098827|0.301565|0.500000| |1.794743|2.081084|2.310070|3.812852|2.967514|3.104641|3.339765|3.014517|4.700956|3.898755|4.602126|6.460957|7.256387|5.132805|4.042229|6.113488|12.454047|17.597226|5.690431|0.048477|0.046828|0.048557|0.058632|0.058447|0.061670|0.061921|0.071295|0.102377|0.082302|0.076604|0.084824|0.087635|0.114222|0.111311|0.191197|0.093917|0.141323|0.106175|0.300013|0.301331|0.500000| |1.798450|2.061093|2.237679|3.558807|2.468981|2.386785|2.642861|3.102241|5.329599|3.971278|4.106963|5.224191|7.332493|6.630391|4.727175|9.593054|12.418639|5.697533|17.621738|0.047150|0.047295|0.050131|0.060788|0.055675|0.057279|0.062939|0.060574|0.073902|0.060704|0.062051|0.072972|0.066014|0.084187|0.095667|0.131402|0.114364|0.202714|0.145586|0.142203|0.146247|0.127347|0.500000| |1.590682|1.800823|1.950653|3.070172|2.203765|2.191542|2.370257|2.559235|4.322747|3.179232|3.429291|4.441471|5.730361|4.736049|3.572351|6.800600|12.445244|7.235063|17.561713|0.042249|0.041976|0.044079|0.052223|0.049240|0.050966|0.054325|0.054590|0.068185|0.056932|0.056922|0.064359|0.060869|0.075448|0.083169|0.122708|0.087672|0.161968|0.111512|0.176073|0.219000|0.145990|0.301304|0.500000| |1.729977|1.964110|2.182719|3.460727|2.427965|2.450057|2.527243|2.934770|4.944621|3.725055|4.257945|5.800672|6.832871|5.093152|3.975904|6.359340|12.202717|6.971362|17.456848|0.045959|0.045082|0.048361|0.056755|0.052952|0.056911|0.061694|0.059334|0.077507|0.062298|0.064404|0.067664|0.063797|0.080573|0.103226|0.166618|0.093960|0.135343|0.104409|0.204992|0.170638|0.142433|0.300092|0.299917|0.500000| 819.932758 -4920.011051 1892.510633 -115.118712 -2322.686372 1501.906561 -820.779811 2.001033 3CF800000000000E 42838FBFE0C0DFFF 42116355398EFFFF 4074000000000000 B7A16C2614EA0800 40E323FFFFFFFFFF