Version2.4 2021-04-30T08:47:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 29-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](CNc1ccc(c(n1)OC)N)[NH+]2CCCCC2 C44989065 RHF 6-31G(d) (6D,7F) C[C@H](CNc1ccc(c(n1)OC)N)[NH+]2CCCCC2 C01[X(C14H25N4O1)] 126 C1 335 COc1nc(NC[C@H]([NH+]2CCCCC2)C)ccc1N COc1nc(NC[C@H]([NH+]2CCCCC2)C)ccc1N COc1nc(NC[C@@H](C)[NH+]2CCCCC2)ccc1N InChIKey=UGZVQYVLOMXRNP-LLVKDONJSA-O InChI=1S/C14H24N4O/c1-11(18-8-4-3-5-9-18)10-16-13-7-6-12(15)14(17-13)19-2/h6-7,11H,3-5,8-10,15H2,1-2H3,(H,16,17)/p+1/t11-/m1/s1 InChI=1/C14H24N4O/c1-11(18-8-4-3-5-9-18)10-16-13-7-6-12(15)14(17-13)19-2/h6-7,11H,3-5,8-10,15H2,1-2H3,(H,16,17)/p+1/t11-/m1/s1/fC14H25N4O/h16,18H/q+1 C[C@H](CNc1ccc(c(n1)OC)N)[NH+]2CCCCC2 C01[X(C14H25N4O1)] 126 C01 335 COc1nc(NC[C@H]([NH+]2CCCCC2)C)ccc1N CO[C]1[N][C]([CH][CH][C]1N)NC[C@H]([NH]1CCCCC1)C CO[C]1[N][C]([CH][CH][C]1N)NC[C@@H](C)[NH]2CCCCC2 InChIKey=ONAJJRJKLWBCHW-LLVKDONJSA-N InChI=1S/C14H25N4O/c1-11(18-8-4-3-5-9-18)10-16-13-7-6-12(15)14(17-13)19-2/h6-7,11,18H,3-5,8-10,15H2,1-2H3,(H,16,17)/t11-/m1/s1 InChI=1/C14H25N4O/c1-11(18-8-4-3-5-9-18)10-16-13-7-6-12(15)14(17-13)19-2/h6-7,11,18H,3-5,8-10,15H2,1-2H3,(H,16,17)/t11-/m1/s1/f/h16H 1509.4259533417 -837.1804239 1-A 7271.2758 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| -20.68002 -15.82438 -15.69547 -15.65204 -15.63672 -11.43702 -11.42790 -11.42768 -11.42461 -11.40361 -11.40313 -11.36811 -11.36799 -11.36734 -11.35815 -11.35616 -11.35490 -11.33429 -11.32396 -1.52190 -1.47608 -1.39454 -1.32600 -1.29240 -1.24336 -1.19453 -1.19005 -1.16461 -1.11318 -1.07876 -1.05473 -1.03397 -1.02345 -0.97086 -0.95273 -0.93896 -0.92611 -0.85932 -0.85361 -0.82720 -0.81964 -0.80740 -0.78350 -0.77242 -0.76938 -0.76754 -0.75392 -0.74899 -0.73268 -0.72286 -0.71835 -0.70834 -0.69940 -0.69579 -0.68598 -0.67945 -0.66847 -0.65946 -0.65854 -0.64872 -0.64312 -0.63721 -0.61496 -0.60720 -0.60530 -0.59671 -0.58785 -0.56438 -0.53057 -0.51525 -0.45888 -0.36569 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.04557 0.05781 0.07525 0.08935 0.09132 0.10475 0.12755 0.13462 0.14154 0.14718 0.15167 0.16099 0.16536 0.17089 0.17789 0.18455 0.18729 0.19276 0.19432 0.20922 0.21341 0.22376 0.22608 0.23215 0.23667 0.24048 0.24771 0.25081 0.25604 0.25938 0.26753 0.27050 0.28030 0.28710 0.29746 0.29948 0.31395 0.31825 0.34134 0.35605 0.37132 0.40985 0.42364 0.45209 0.47191 0.49323 0.53913 0.54458 0.55632 0.56766 0.57596 0.58809 0.59754 0.61299 0.62228 0.64213 0.65488 0.66346 0.67644 0.67827 0.68668 0.69275 0.71109 0.72650 0.73058 0.74144 0.74784 0.75378 0.75882 0.77148 0.78211 0.78556 0.79413 0.80684 0.81610 0.84201 0.84835 0.85314 0.85922 0.86538 0.86977 0.87907 0.88432 0.89865 0.92304 0.93365 0.95291 0.95963 0.96271 0.96835 0.98339 0.99646 0.99833 1.00922 1.01523 1.01623 1.02406 1.03221 1.03755 1.03902 1.04987 1.05513 1.06500 1.07012 1.07370 1.07703 1.08914 1.09260 1.10008 1.10410 1.11137 1.11159 1.11672 1.12187 1.13411 1.14666 1.15393 1.15679 1.16592 1.16879 1.18965 1.19459 1.22440 1.23602 1.24744 1.27667 1.28280 1.29268 1.29788 1.30770 1.33649 1.35938 1.39846 1.42484 1.43798 1.44472 1.46021 1.47535 1.50062 1.51891 1.52783 1.56324 1.58207 1.59367 1.61696 1.63564 1.65023 1.65733 1.67976 1.69202 1.71084 1.72389 1.73831 1.74800 1.80503 1.82682 1.84461 1.85051 1.87162 1.88347 1.90406 1.92073 1.96066 1.98629 1.99184 1.99893 2.02903 2.03372 2.05026 2.05365 2.06122 2.07258 2.08607 2.10223 2.11136 2.12568 2.14605 2.15671 2.16664 2.17828 2.18688 2.19786 2.20360 2.22471 2.23555 2.24644 2.26572 2.27962 2.28648 2.32910 2.34490 2.35201 2.36597 2.37022 2.38039 2.38886 2.40998 2.41715 2.43028 2.47186 2.48536 2.49616 2.50559 2.52217 2.53488 2.55564 2.55721 2.56323 2.58054 2.58865 2.59892 2.61493 2.63216 2.64674 2.65375 2.67630 2.69842 2.70419 2.74591 2.75380 2.78248 2.81120 2.82674 2.83793 2.84592 2.85140 2.88993 2.90333 2.90900 2.92768 2.95136 2.99455 3.00704 3.01804 3.04875 3.07852 3.08381 3.10642 3.14527 3.23229 3.30443 3.40403 3.61175 3.79993 4.22039 4.29673 4.37397 4.41501 4.43862 4.47834 4.51094 4.54880 4.56078 4.60411 4.64353 4.68630 4.72858 4.78059 4.81684 4.84193 4.86473 4.95674 5.08452 11.19086 -9.3740 -2.1670 1.1239 9.6867 |XX|YY|ZZ|XY|XZ|YZ| -52.6749 -100.2914 -98.9548 -1.4190 4.8688 5.1367 |XX|YY|ZZ|XY|XZ|YZ| 31.2988 -16.3177 -14.9811 -1.4190 4.8688 5.1367 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -18.7554 -23.2335 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4879.77 5113.18 5428.02 5462.76 5612.30 0.425438 0.443524 0.444468 0.377612 -836.754986 -836.736900 -836.735956 -836.802812 2.242361D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@H](CNc1ccc(c(n1)OC)N)[NH+]2CCCCC2 C44989065 RHF 6-31G(d) (6D,10F) C1 265.202837 |X|Y|Z| 28.405329 31.284768 74.064725 40.375203 15 6 7 12 3 |36.858105| |12.513208|36.858105| |8.916997|17.595198|0.500000| |7.459435|12.418504|0.248097|36.858105| |5.002508|7.819698|0.197075|13.116019|53.358707| |3.823153|5.092063|0.129180|7.667227|18.247656|36.858105| |3.565757|4.401681|0.106981|6.223610|10.529228|13.922856|36.858105| |2.834920|3.329437|0.084018|4.320588|6.986245|8.031118|13.596421|36.858105| |2.513690|2.955494|0.077405|3.733295|6.234126|6.944331|7.905412|13.913049|36.858105| |2.645421|3.208360|0.086488|4.090125|7.369402|8.381402|7.052267|8.087252|13.477805|36.858105| |3.151813|4.029384|0.109378|5.404105|11.251646|14.317381|8.060558|6.964688|7.953186|14.647796|53.358707| |2.294229|2.721638|0.075227|3.302172|5.658228|5.451070|4.727937|5.370836|8.203474|14.341960|11.366031|73.516695| |2.269331|2.705732|0.077170|3.193549|5.463729|4.748529|3.890144|4.034328|5.240100|8.049091|9.669600|23.966213|36.858105| |2.128343|2.431314|0.064358|2.937538|4.677364|4.610801|5.134584|7.813176|13.689716|7.833786|7.119999|12.583348|4.643884|53.358707| |7.481142|12.567104|0.256260|7.716540|9.477914|4.891215|4.394628|3.347358|2.944401|3.145324|5.270755|4.738315|2.622077|3.315808|53.358707| |5.728282|9.568866|0.223386|8.034695|12.474447|6.078344|5.164149|3.820927|3.370436|3.675149|6.371141|5.425430|2.990231|3.711968|25.504506|0.500000| |6.364427|7.472366|0.155533|5.983444|7.215063|4.325280|4.353124|3.369322|2.857188|2.900636|4.626686|4.355225|2.342890|3.262643|17.275276|0.259335|36.858105| |4.258194|4.924871|0.116334|4.326228|5.897558|3.820614|3.919740|3.201585|2.753880|2.761232|4.270300|4.203320|2.251528|3.207240|10.438931|0.201385|12.493113|36.858105| |3.826656|4.324320|0.110014|3.602594|4.959266|3.164553|3.105735|2.629024|2.357316|2.416724|3.721473|3.790982|2.082525|2.801383|8.838032|0.165801|7.557151|12.459605|36.858105| |4.081121|4.940808|0.134728|3.915064|5.547935|3.362043|3.112921|2.609972|2.397654|2.545757|4.025107|4.024916|2.266782|2.825003|10.419049|0.199810|6.524589|7.588588|12.459181|36.858105| |5.817802|7.548857|0.210086|5.043257|6.638608|3.710858|3.336380|2.711808|2.475363|2.664195|4.337535|4.170817|2.365925|2.873297|17.278223|0.257999|7.706327|6.519967|7.536376|12.491157|36.858105| |17.584840|8.747803|0.210982|5.438699|5.627839|3.250859|3.046378|2.491549|2.240446|2.355907|3.761116|3.695326|2.074420|2.624067|9.286597|0.142181|5.924546|4.183152|4.009245|4.319333|6.306572|0.500000| |17.584561|8.952011|0.218429|6.802336|6.268556|3.608939|3.326858|2.699505|2.433186|2.580323|4.163686|4.024225|2.258946|2.821634|7.503770|0.128934|4.726951|3.450998|3.160397|3.400390|4.600651|0.303372|0.500000| |17.591075|8.745508|0.173275|6.799296|6.298808|3.750681|3.694915|2.937941|2.543768|2.604682|4.138783|3.983167|2.173373|2.939742|8.942485|0.144677|6.805805|4.424813|3.776238|3.768843|4.957145|0.300369|0.302777|0.500000| |6.885249|8.811641|0.174469|17.643128|12.460085|7.271104|7.132814|4.763221|3.864744|3.977282|6.737368|5.630120|2.957076|4.136786|9.224066|0.189780|6.379595|4.516201|3.566160|3.644185|4.462177|0.140437|0.170007|0.205279|0.500000| |6.836371|8.919634|0.218055|17.531910|12.202554|6.393704|5.237587|3.923795|3.517977|3.902202|6.860778|5.758816|3.187373|3.836229|7.625919|0.157110|4.565501|3.487839|3.026808|3.296495|4.175214|0.139917|0.203923|0.169354|0.304537|0.500000| |4.536567|6.823759|0.200486|9.326721|25.885128|9.712474|5.878287|4.399828|4.234235|5.341447|11.442094|7.695553|4.462342|4.442620|8.023355|0.205129|4.384940|3.725300|3.319076|3.856221|4.620146|0.107477|0.120909|0.112432|0.182010|0.225552|0.500000| |3.944973|4.735862|0.109582|6.525359|9.419453|8.880243|17.748818|8.879215|5.645891|5.047088|7.757811|6.637338|3.205413|5.663675|6.554632|0.150872|5.167480|4.488484|3.380368|3.269189|3.527586|0.092571|0.099593|0.118493|0.238669|0.146213|0.143278|0.500000| |2.629279|2.982634|0.074808|3.720697|5.639788|5.689870|8.878346|17.710830|8.992498|5.693588|6.804204|7.641349|3.346804|9.641498|4.122738|0.093414|3.169821|3.060540|2.502623|2.423209|2.488207|0.064806|0.069425|0.077113|0.116944|0.094649|0.099748|0.214966|0.500000| |2.013885|2.349217|0.067029|2.707891|4.452218|3.765952|3.249624|3.445927|4.415676|5.917096|6.952576|16.979232|17.667059|5.797434|3.114438|0.071314|2.073013|2.011704|1.880254|2.032208|2.099969|0.051655|0.055871|0.053799|0.070545|0.075490|0.099283|0.076425|0.082341|0.500000| |2.405171|2.865373|0.082646|3.429632|5.765241|4.842291|3.858357|3.854855|4.761512|7.089299|9.674238|16.433016|17.621883|5.599750|3.658050|0.084245|2.369350|2.226611|2.060516|2.257877|2.412735|0.060614|0.067539|0.063449|0.086683|0.098204|0.135133|0.089120|0.088987|0.298838|0.500000| |2.341766|2.842997|0.082034|3.281199|5.795042|4.845214|3.862348|3.858183|4.767566|7.104534|9.671865|16.440566|17.624200|5.636955|3.832277|0.090659|2.475392|2.407613|2.251205|2.491480|2.572643|0.059903|0.064019|0.061753|0.083114|0.088922|0.134353|0.089273|0.089097|0.298942|0.299750|0.500000| |2.054635|2.303037|0.060474|2.768317|4.251565|4.070697|4.738813|7.204158|9.424726|5.853503|5.918410|9.397770|3.802520|26.001245|3.126959|0.070336|2.300931|2.254990|1.961503|1.953096|1.990067|0.051712|0.055718|0.058564|0.081092|0.074219|0.081562|0.111627|0.209708|0.098760|0.097164|0.095153|0.500000| |2.008129|2.286790|0.061438|2.735429|4.344398|4.141747|4.312232|5.835429|9.458789|7.455369|6.735632|14.656296|5.227135|26.012229|3.087641|0.070220|2.199216|2.154990|1.915614|1.954818|1.994310|0.050769|0.054832|0.056073|0.077122|0.074169|0.086631|0.098675|0.145587|0.138759|0.125765|0.123311|0.320913|0.500000| |7.000296|6.726035|0.144310|5.097608|5.859565|3.575209|3.602865|2.895826|2.494656|2.525502|3.960878|3.866953|2.098081|2.905893|12.387713|0.181626|17.630738|8.806065|6.832294|5.801728|7.087247|0.197386|0.139520|0.218677|0.150440|0.115435|0.103339|0.117072|0.076904|0.052147|0.059344|0.061105|0.057462|0.054877|0.500000| |6.159036|7.094001|0.143386|6.791088|7.840536|4.918805|5.285894|3.924432|3.190113|3.161220|5.021768|4.640378|2.443194|3.585867|12.343815|0.222719|17.653078|8.796345|5.495732|4.885089|5.616473|0.146416|0.132118|0.199902|0.232197|0.140165|0.125900|0.190439|0.103183|0.059763|0.068768|0.070647|0.070802|0.066275|0.301519|0.500000| |3.781969|4.089974|0.097145|3.734162|4.981109|3.377100|3.613755|3.047464|2.598150|2.539353|3.821618|3.890592|2.062789|3.078980|7.609059|0.146468|8.963079|17.576117|8.790872|5.508345|4.891573|0.103510|0.086912|0.113648|0.112228|0.086187|0.088089|0.117183|0.083417|0.051708|0.056547|0.060527|0.060984|0.057220|0.214207|0.213528|0.500000| |3.810910|4.630334|0.111733|4.384551|6.471672|4.357121|4.502132|3.661844|3.131896|3.131613|4.839319|4.701401|2.487890|3.602773|9.395424|0.213417|8.871636|17.522983|8.807729|6.765737|5.688175|0.101034|0.088556|0.108459|0.126414|0.097431|0.112107|0.140259|0.096041|0.061301|0.067376|0.074576|0.069568|0.066612|0.173435|0.214743|0.303727|0.500000| |3.851607|4.056603|0.103266|3.311953|4.373652|2.798005|2.767409|2.367353|2.126513|2.168834|3.312824|3.430949|1.890231|2.552502|7.681100|0.135931|6.772506|8.846456|17.526164|8.841695|6.736274|0.116790|0.088137|0.106684|0.091859|0.079018|0.082049|0.084269|0.063257|0.047746|0.052351|0.056183|0.050077|0.048694|0.199902|0.139174|0.215281|0.173357|0.500000| |3.149589|3.526604|0.091703|3.084738|4.362108|2.890425|2.865551|2.496943|2.264415|2.305058|3.479101|3.656981|2.004842|2.730973|6.650649|0.133101|5.508119|8.834190|17.589797|8.839642|5.502068|0.090720|0.074582|0.086911|0.085267|0.073393|0.082188|0.085330|0.066603|0.050704|0.054489|0.060385|0.053110|0.051921|0.139583|0.123283|0.209282|0.214984|0.303598|0.500000| |3.577262|4.108871|0.116514|3.299607|4.628391|2.864898|2.655604|2.282292|2.130914|2.266179|3.529866|3.654934|2.082774|2.551580|7.601922|0.145480|4.900326|5.507868|8.786879|17.576629|8.961261|0.108289|0.085202|0.091243|0.085260|0.079997|0.091999|0.076641|0.059266|0.052481|0.057693|0.063538|0.049133|0.049486|0.130192|0.107736|0.123150|0.138522|0.215209|0.209168|0.500000| |3.667634|4.633285|0.128794|3.924416|5.975623|3.668950|3.326700|2.800321|2.605860|2.805928|4.462620|4.435671|2.507544|3.053534|9.349996|0.210611|5.671344|6.764039|8.821283|17.521748|8.883012|0.103514|0.087232|0.094433|0.100319|0.091517|0.116859|0.094471|0.071273|0.062059|0.068509|0.078016|0.057943|0.058715|0.132804|0.126934|0.138602|0.196857|0.173468|0.215739|0.303830|0.500000| |5.365424|7.208179|0.242329|4.951383|6.744175|3.693903|3.194411|2.623415|2.451867|2.705643|4.462137|4.294192|2.494320|2.848453|12.382774|0.222697|5.622230|4.895210|5.488789|8.797116|17.629768|0.158832|0.125982|0.122067|0.115793|0.118405|0.139549|0.090857|0.066086|0.061342|0.071320|0.076073|0.054414|0.055530|0.144803|0.126672|0.107773|0.127805|0.138399|0.123318|0.212606|0.216142|0.500000| |6.322842|6.810089|0.185348|4.491665|5.547959|3.208515|2.963886|2.448233|2.230195|2.366966|3.779129|3.739085|2.116227|2.622415|12.382550|0.181093|7.051758|5.749369|6.756189|8.781211|17.614645|0.217599|0.135949|0.148536|0.113949|0.107428|0.107429|0.088298|0.063369|0.052737|0.060287|0.063012|0.050981|0.050676|0.214684|0.144552|0.128917|0.132289|0.196675|0.138553|0.214503|0.173344|0.301367|0.500000| 836.298887 -4954.496088 1887.950336 -116.359644 -2346.606509 1509.426062 -837.180447 2.001054 3D12000000000013 428D9B99146BFFFA 421A22F49834F727 416BEF8380000000 4045000000000002 425C18EB3F848002