Version2.4 2021-04-28T15:51:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 18-Sep-2018 #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)NC(=O)NC)[NH2+][C@H]1CCCC[C@@H]1O C52013407 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)NC(=O)NC)[NH2+][C@H]1CCCC[C@@H]1O C01[X(C11H22N3O3)] 111 C1 299 CNC(=O)NC(=O)[C@@H]([NH2+][C@H]1CCCC[C@@H]1O)C CNC(=O)NC(=O)[C@@H]([NH2+][C@H]1CCCC[C@@H]1O)C CNC(=O)NC(=O)[C@H](C)[NH2+][C@H]1CCCC[C@@H]1O InChIKey=FQQRLBRYGPGWGE-CIUDSAMLSA-O InChI=1S/C11H21N3O3/c1-7(10(16)14-11(17)12-2)13-8-5-3-4-6-9(8)15/h7-9,13,15H,3-6H2,1-2H3,(H2,12,14,16,17)/p+1/t7-,8-,9-/m0/s1 InChI=1/C11H21N3O3/c1-7(10(16)14-11(17)12-2)13-8-5-3-4-6-9(8)15/h7-9,13,15H,3-6H2,1-2H3,(H2,12,14,16,17)/p+1/t7-,8-,9-/m0/s1/fC11H22N3O3/h12-14H/q+1 C[C@@H](C(=O)NC(=O)NC)[NH2+][C@H]1CCCC[C@@H]1O C01[X(C11H22N3O3)] 111 C01 299 CNC(=O)NC(=O)[C@@H]([NH2+][C@H]1CCCC[C@@H]1O)C CNC(=O)NC(=O)[C@@H]([NH2][C@H]1CCCC[C@@H]1O)C CNC(=O)NC(=O)[C@H](C)[NH2][C@H]1CCCC[C@@H]1O InChIKey=YBUUKBKWXDIKEW-CIUDSAMLSA-N InChI=1S/C11H22N3O3/c1-7(10(16)14-11(17)12-2)13-8-5-3-4-6-9(8)15/h7-9,15H,3-6,13H2,1-2H3,(H2,12,14,16,17)/t7-,8-,9-/m0/s1 InChI=1/C11H22N3O3/c1-7(10(16)14-11(17)12-2)13-8-5-3-4-6-9(8)15/h7-9,15H,3-6,13H2,1-2H3,(H2,12,14,16,17)/t7-,8-,9-/m0/s1/f/h12,14H 1313.8807300353 -817.1383579 1-A 6210.2479 66 233 299 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.71286 -20.69644 -20.64107 -15.83534 -15.74706 -15.69675 -11.51873 -11.50037 -11.46452 -11.44043 -11.43202 -11.38778 -11.37240 -11.35046 -11.34934 -11.34848 -11.34202 -1.57301 -1.52849 -1.52500 -1.47112 -1.39221 -1.33929 -1.26631 -1.21399 -1.15116 -1.13759 -1.08685 -1.05348 -1.00187 -0.99068 -0.96622 -0.94527 -0.91715 -0.90383 -0.88794 -0.86460 -0.84723 -0.82514 -0.81969 -0.78492 -0.77024 -0.76007 -0.75649 -0.74673 -0.73028 -0.72615 -0.72298 -0.70874 -0.69961 -0.69849 -0.69528 -0.68374 -0.67487 -0.65040 -0.64737 -0.64593 -0.64183 -0.60916 -0.59911 -0.59688 -0.58270 -0.57296 -0.55685 -0.54785 -0.50361 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.02124 0.05775 0.07356 0.08647 0.09384 0.10597 0.11462 0.12403 0.13399 0.14411 0.16039 0.16499 0.16894 0.17188 0.18437 0.19111 0.19555 0.19743 0.20557 0.20995 0.21400 0.21940 0.22212 0.22944 0.23396 0.24897 0.25409 0.26144 0.27038 0.28405 0.29321 0.29984 0.30988 0.31513 0.34057 0.35024 0.36886 0.37917 0.42330 0.48797 0.49561 0.55307 0.56057 0.57351 0.57685 0.60812 0.62437 0.63141 0.63798 0.64152 0.65136 0.66160 0.66525 0.68582 0.69197 0.69910 0.71474 0.73158 0.77488 0.78084 0.78539 0.80260 0.81090 0.81528 0.82426 0.83688 0.85566 0.86075 0.86307 0.87339 0.88332 0.90104 0.90749 0.91520 0.92553 0.93989 0.95020 0.96856 0.97268 0.97953 0.98794 1.00185 1.00575 1.01392 1.02506 1.02572 1.03455 1.03855 1.05231 1.05412 1.05569 1.06845 1.07521 1.08353 1.08898 1.09114 1.09753 1.10124 1.11573 1.12061 1.12306 1.13921 1.14245 1.16565 1.17364 1.20564 1.21221 1.22484 1.23833 1.25449 1.26467 1.27549 1.27976 1.33555 1.34782 1.38188 1.39749 1.43233 1.44100 1.46178 1.49844 1.50961 1.51903 1.53442 1.58247 1.59969 1.61414 1.64123 1.65828 1.68708 1.70834 1.71340 1.74775 1.76065 1.77975 1.80572 1.82241 1.83106 1.83352 1.87441 1.89771 1.91677 1.94942 1.96066 1.97058 1.99402 1.99596 2.02003 2.04062 2.04648 2.04911 2.05841 2.06673 2.07772 2.09851 2.10384 2.11616 2.13542 2.14109 2.14865 2.18062 2.18317 2.19738 2.20387 2.22033 2.23889 2.24504 2.25854 2.26510 2.29445 2.30755 2.32065 2.33170 2.36519 2.38012 2.41754 2.45457 2.46927 2.49142 2.49871 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0.325627 -816.765664 -816.748072 -816.747128 -816.812731 2.200335D-04 MUNgauss RevisionA2.1 retrievium 28-Apr-2021 DUDE C[C@@H](C(=O)NC(=O)NC)[NH2+][C@H]1CCCC[C@@H]1O C52013407 RHF 6-31G(d) (6D,10F) C1 244.166117 |X|Y|Z| 70.212418 30.979722 17.906770 33.897648 6 6 6 |36.858105| |12.438959|36.858105| |8.811097|17.614780|0.500000| |7.522293|12.387603|0.243156|36.858105| |5.763305|8.089465|0.169037|15.984097|73.516695| |6.083380|7.806352|0.198840|14.042796|14.874199|53.358707| |4.413091|5.022712|0.129408|7.728812|11.684680|18.144447|36.858105| |4.036718|4.436983|0.109767|6.693629|11.944447|11.329169|16.094324|73.516695| |3.652689|4.034729|0.111149|5.323607|8.147661|11.271439|14.115344|14.987402|53.358707| |2.913229|3.118113|0.085252|3.918296|6.461876|7.061445|7.849655|12.151730|17.801378|36.858105| |7.683319|12.744236|0.252547|7.862875|13.145676|7.101375|3.898780|6.543514|4.369792|2.622031|53.358707| |6.458726|9.419745|0.187120|8.293368|17.181632|7.109847|4.076509|7.136592|4.433917|2.693519|25.501763|0.500000| |7.774282|9.167001|0.197891|5.927591|10.068062|5.879450|3.374107|5.755333|3.864262|2.368233|25.642063|0.324021|0.500000| |5.060241|7.403023|0.205480|5.595711|9.621426|5.783972|3.321028|5.511917|3.907756|2.386965|17.168644|0.253978|0.260544|36.858105| |5.074480|7.004173|0.225049|4.960634|7.988483|5.487943|3.132603|5.093391|3.792599|2.310780|12.493128|0.180932|0.223082|17.587675|0.500000| |4.091350|5.968535|0.172607|5.581949|10.003180|6.031323|3.551256|5.845943|4.212820|2.573487|10.236522|0.196345|0.157684|12.485960|0.244463|36.858105| |3.169245|4.148067|0.124015|3.876242|6.919685|4.561951|2.835749|4.703807|3.519525|2.220920|6.704136|0.128791|0.117075|7.624012|0.190440|12.403622|36.858105| |2.849226|3.522090|0.100725|3.248416|5.977961|3.794620|2.416885|4.116506|2.991678|1.929146|5.995006|0.118020|0.111901|6.514479|0.159744|7.498808|12.437739|36.858105| |3.136289|3.774113|0.106513|3.264767|5.919284|3.744075|2.348286|4.008796|2.884601|1.851627|6.821917|0.128282|0.136171|7.627556|0.193115|6.416438|7.525680|12.429283|36.858105| |4.006025|4.971892|0.132263|4.097894|7.526639|4.430333|2.706031|4.645116|3.227301|2.039921|10.635827|0.194619|0.216208|12.487873|0.248639|7.520504|6.461555|7.572265|12.494856|36.858105| |3.755222|4.600189|0.117009|4.084483|7.990395|4.359863|2.726074|4.790599|3.209318|2.049407|9.680801|0.208735|0.191515|8.896745|0.175001|6.878759|5.745735|6.888870|8.872856|17.478870|0.500000| |4.277301|4.796765|0.125537|3.753346|6.698067|4.125935|2.526951|4.351469|3.028430|1.922630|9.769692|0.170104|0.251373|8.188306|0.209067|5.136401|4.513425|5.033669|7.754642|13.553928|0.258159|73.516695| |17.574054|8.799495|0.212303|5.479448|8.034985|6.326137|3.561930|5.841216|4.201637|2.531314|9.472259|0.154505|0.222444|4.993552|0.147636|3.845840|3.097337|2.844852|3.238098|4.107101|0.103336|8.314720|0.500000| |17.572100|8.783289|0.172800|6.904326|10.581391|7.398789|4.266292|7.371656|4.695210|2.831310|9.471988|0.183607|0.205298|4.532737|0.119978|3.735133|2.920276|2.697852|2.969674|3.829006|0.103968|7.343472|0.299425|0.500000| |17.605570|8.814134|0.210879|6.809879|9.024216|8.935129|4.804553|7.540380|5.551345|3.195530|7.577871|0.137303|0.150750|4.130075|0.117472|3.575379|2.853613|2.538233|2.725586|3.321579|0.087103|6.173778|0.302395|0.302097|0.500000| |6.269582|7.542044|0.218867|9.400246|10.820675|26.013778|9.181829|10.923517|10.588481|4.892889|6.607882|0.127240|0.114996|4.080533|0.113074|4.141035|3.237305|2.684107|2.676104|3.115959|0.083031|5.254437|0.136704|0.144751|0.205041|0.500000| |3.589061|4.064287|0.117566|5.098889|7.597313|10.633728|9.433057|10.947072|26.052396|9.054624|4.379019|0.088636|0.078645|2.957958|0.081123|3.230567|2.728048|2.276996|2.180787|2.410099|0.065667|3.997426|0.085796|0.091352|0.111133|0.230015|0.500000| |2.671720|2.922825|0.079816|3.692803|6.333400|6.311634|6.714642|11.289715|12.265751|17.586914|3.445401|0.073084|0.063212|2.343546|0.062388|2.582641|2.248341|1.952335|1.847304|2.018800|0.056816|3.341409|0.065031|0.072621|0.079261|0.118036|0.201660|0.500000| |2.670172|2.818732|0.078701|3.375852|5.504588|5.947201|5.785064|8.887592|12.538004|17.631317|3.241356|0.066938|0.060364|2.200433|0.060046|2.357540|2.075003|1.806617|1.737098|1.891233|0.052330|3.188602|0.065660|0.071291|0.082028|0.121325|0.226243|0.299428|0.500000| |2.894779|3.001299|0.080233|3.750638|6.301335|6.509492|7.211047|12.842125|12.475864|17.659965|3.459052|0.073153|0.064548|2.274294|0.060896|2.404148|2.070984|1.828887|1.774720|1.969668|0.055314|3.337061|0.069639|0.079955|0.088501|0.123580|0.180288|0.300928|0.300901|0.500000| |4.297364|6.542104|0.204482|6.471563|10.655884|7.316172|4.139649|6.525626|4.942874|2.925688|9.255287|0.174322|0.141805|8.808122|0.212245|17.557375|8.819399|5.481809|4.829148|5.482386|0.140552|7.548757|0.109214|0.105830|0.107813|0.140663|0.107986|0.081200|0.074295|0.074452|0.500000| |3.845358|5.409645|0.143738|5.644976|11.383642|5.949275|3.647196|6.220853|4.225269|2.620281|9.404216|0.211729|0.146955|8.856889|0.173267|17.544278|8.799135|6.722790|5.625376|6.789397|0.203452|8.380524|0.098105|0.101943|0.093555|0.108556|0.087844|0.074115|0.065724|0.068532|0.303325|0.500000| |3.135378|4.027934|0.126713|3.625851|6.200686|4.404443|2.715775|4.431690|3.441703|2.164635|6.188423|0.113730|0.110924|6.847533|0.201737|8.835905|17.520168|8.837482|6.754997|5.643760|0.132049|7.637100|0.086838|0.078556|0.079416|0.089619|0.075239|0.060282|0.056902|0.055847|0.215779|0.173342|0.500000| |2.825275|3.625452|0.107425|3.591982|6.505686|4.370301|2.802392|4.662842|3.526859|2.254713|5.558058|0.110994|0.097687|5.546357|0.140305|8.871667|17.582206|8.813837|5.488352|4.858189|0.128904|6.454906|0.075631|0.073116|0.072208|0.085476|0.076202|0.064372|0.058554|0.057928|0.212965|0.215356|0.303851|0.500000| |2.489755|2.986445|0.086464|2.776392|5.052049|3.341470|2.163796|3.682915|2.726744|1.779854|4.848116|0.095211|0.092582|4.887698|0.128919|5.481155|8.833768|17.582534|8.845217|5.517994|0.140833|7.376492|0.069615|0.065496|0.062671|0.066403|0.057900|0.050138|0.046723|0.046822|0.123303|0.138463|0.215514|0.211114|0.500000| |2.720969|3.334076|0.092301|3.197144|6.109674|3.708641|2.407793|4.175732|2.953618|1.923867|5.702219|0.118627|0.106241|5.679174|0.132187|6.732749|8.840294|17.521377|8.833388|6.807060|0.203071|8.208567|0.074312|0.073167|0.067384|0.071541|0.061702|0.054545|0.049699|0.050918|0.138648|0.196615|0.173632|0.215274|0.304084|0.500000| |3.117932|3.686454|0.107982|3.100467|5.435294|3.635824|2.265915|3.819002|2.822380|1.807042|6.330597|0.113993|0.128853|6.913312|0.207348|5.646357|6.749772|8.782716|17.531598|8.915769|0.174339|12.746125|0.091633|0.080261|0.075992|0.073761|0.059829|0.049736|0.047507|0.047978|0.126817|0.130694|0.197613|0.138614|0.213563|0.173002|0.500000| |2.784545|3.215440|0.089080|2.840204|5.220748|3.297162|2.111437|3.651702|2.603896|1.695267|5.666978|0.110310|0.117348|5.542383|0.142052|4.822452|5.482991|8.794049|17.547659|8.891889|0.215069|12.327964|0.080212|0.074797|0.067739|0.065324|0.054277|0.047078|0.044275|0.045456|0.106459|0.126143|0.138808|0.123078|0.211382|0.214540|0.303000|0.500000| |3.612748|3.904042|0.102512|3.210282|5.824372|3.612694|2.268680|3.950018|2.742063|1.766823|7.350268|0.137532|0.180993|5.975516|0.154834|4.271273|3.963318|4.658668|7.155401|9.711544|0.225364|35.676410|0.109150|0.099343|0.083706|0.071790|0.056341|0.048168|0.045934|0.048131|0.099464|0.112692|0.104566|0.091116|0.110492|0.122058|0.180982|0.206684|0.500000| 816.009322 -4522.332517 1684.880763 -109.576763 -2131.019194 1313.880825 -817.138370 2.001384 BBF1B578BFFFFFF5 42564B02D2510000 41E5747634464172 40A5180000000000 BBF1B578C0000000 40E323FFFFFFFFFF