Version2.4 2021-04-30T03:33:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c(nc(o1)CC[NH3+])C(=O)N[C@@H]2CCCCNC2=O C35403980 RHF 6-31G(d) (6D,7F) c1c(nc(o1)CC[NH3+])C(=O)N[C@@H]2CCCCNC2=O C01[X(C12H19N4O3)] 108 C1 323 [NH3+]CCc1occ(n1)C(=O)N[C@@H]1CCCCNC1=O [NH3+]CCc1occ(n1)C(=O)N[C@@H]1CCCCNC1=O [NH3+]CCc1occ(n1)C(=O)N[C@@H]2CCCCNC2=O InChIKey=MZTDDDQXKAALPR-MRVPVSSYSA-O InChI=1S/C12H18N4O3/c13-5-4-10-15-9(7-19-10)12(18)16-8-3-1-2-6-14-11(8)17/h7-8H,1-6,13H2,(H,14,17)(H,16,18)/p+1/t8-/m1/s1 InChI=1/C12H18N4O3/c13-5-4-10-15-9(7-19-10)12(18)16-8-3-1-2-6-14-11(8)17/h7-8H,1-6,13H2,(H,14,17)(H,16,18)/p+1/t8-/m1/s1/fC12H19N4O3/h13-14,16H/q+1 c1c(nc(o1)CC[NH3+])C(=O)N[C@@H]2CCCCNC2=O C01[X(C12H19N4O3)] 108 C01 323 [NH3+]CCc1occ(n1)C(=O)N[C@@H]1CCCCNC1=O [NH3]CCc1occ(n1)[C]([NH][C@@H]1CCCC[NH][C]1=O)=O [NH3]CCc1occ(n1)C(=O)N[C@@H]2CCCCNC2=O InChIKey=SYIMCVRTARHDDA-MRVPVSSYSA-N InChI=1S/C12H19N4O3/c13-5-4-10-15-9(7-19-10)12(18)16-8-3-1-2-6-14-11(8)17/h7-8H,1-6H2,13H3,(H,14,17)(H,16,18)/t8-/m1/s1 InChI=1/C12H19N4O3/c13-5-4-10-15-9(7-19-10)12(18)16-8-3-1-2-6-14-11(8)17/h7-8H,1-6H2,13H3,(H,14,17)(H,16,18)/t8-/m1/s1/f/h14,16H 1461.3398251423 -907.6826023 1-A 7514.1381 71 252 323 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.76965 -20.60234 -20.60014 -15.90123 -15.69294 -15.65708 -15.65619 -11.48100 -11.46938 -11.43585 -11.42357 -11.42316 -11.40994 -11.36938 -11.35061 -11.33868 -11.29472 -11.29083 -11.28878 -1.63069 -1.52235 -1.47554 -1.46653 -1.37362 -1.31691 -1.31088 -1.25581 -1.16331 -1.15173 -1.10886 -1.07632 -1.02816 -0.98370 -0.98358 -0.97224 -0.96157 -0.92061 -0.89643 -0.87080 -0.85931 -0.84574 -0.83718 -0.83082 -0.78479 -0.78175 -0.75997 -0.74552 -0.73031 -0.72497 -0.72152 -0.70669 -0.70166 -0.69096 -0.68132 -0.67631 -0.67021 -0.66334 -0.64925 -0.61613 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1201.6866 1204.4769 1226.1218 1229.8028 1236.2839 1241.6278 1296.9825 1312.1591 1362.1216 1366.6719 1387.2012 1406.9470 1411.3033 1428.6583 1438.7970 1454.7869 1463.0530 1484.7016 1509.4864 1527.7023 1537.5121 1545.1384 1550.8432 1582.7994 1596.0340 1623.5827 1631.3226 1632.9629 1635.5264 1638.1348 1647.8437 1660.1195 1686.0037 1713.2069 1803.7026 1826.7666 1829.2533 1831.2740 1924.5366 1945.1492 3198.0538 3207.4928 3207.9750 3214.6608 3218.6161 3243.6075 3246.2475 3254.0809 3254.5351 3289.3808 3291.1256 3312.2063 3380.5111 3521.9326 3624.2642 3724.5061 3728.6870 3860.2696 3861.4367 4.0261 4.6289 3.4135 2.2525 4.0856 4.7923 4.4652 6.6664 4.1338 4.8513 3.9422 1.0759 2.4501 4.5936 4.4209 4.3413 4.2168 2.4867 3.4382 3.9301 5.2533 4.0365 3.2278 2.7372 1.4371 2.3903 1.5295 2.4223 3.0316 3.5994 3.8893 4.3970 3.1598 1.3716 3.5357 3.0648 1.6902 2.4407 3.1428 1.6079 1.1991 2.9071 2.3121 2.1354 1.7870 5.7951 4.2918 2.2349 2.3443 2.1898 3.2989 1.5111 2.7976 2.1569 2.3944 1.4329 2.0853 3.0101 1.3541 1.3307 1.2643 1.4561 1.3704 1.5750 2.0280 1.0979 1.2655 1.4558 1.7631 1.5071 1.5118 1.4348 1.7467 2.0775 1.1659 1.1049 1.0985 1.1009 1.3504 1.2614 1.2445 1.1835 2.3273 6.5379 1.3206 3.4192 1.0427 8.3338 9.4988 1.0697 1.0645 1.0699 1.0611 1.0723 1.0870 1.0961 1.1062 1.1000 1.0962 1.0983 1.0608 1.1145 1.1043 1.0327 1.0949 1.0955 1.0777 1.0783 0.0018 0.0043 0.0037 0.0043 0.0147 0.0225 0.0258 0.0522 0.0555 0.0902 0.0886 0.0386 0.0913 0.2134 0.2730 0.2803 0.2848 0.1836 0.3052 0.3983 0.6023 0.4971 0.5429 0.4891 0.2815 0.5753 0.3840 0.6534 0.8448 1.1922 1.3988 1.7563 1.3160 0.5854 1.5475 1.4107 0.8484 1.2582 1.6657 0.9020 0.7100 1.7301 1.4256 1.3649 1.2076 4.0839 3.1044 1.7096 1.8609 1.8631 2.8198 1.3385 2.4930 1.9423 2.1749 1.4201 2.1153 3.2905 1.4901 1.5087 1.4745 1.7088 1.6480 1.9211 2.5288 1.3847 1.6435 1.9543 2.4243 2.0991 2.1265 2.0331 2.5782 3.1181 1.8108 1.7324 1.7259 1.7350 2.1351 2.0180 2.0208 1.9821 4.0246 12.5320 2.5965 6.7410 2.0602 18.1864 21.1750 6.4458 6.4522 6.4874 6.4604 6.5450 6.7380 6.8053 6.9014 6.8649 6.9879 7.0090 6.8565 7.5037 8.0706 7.9923 8.9489 8.9734 9.4623 9.4734 8.4228 16.7720 6.9410 0.0773 0.4802 4.2824 5.7262 3.5723 6.0561 5.2209 3.6778 0.0076 3.9994 23.5571 12.6682 17.9028 3.6105 0.4845 3.9775 8.8818 15.7006 2.5759 2.5012 15.8198 84.5287 36.8001 62.1161 20.2237 25.6248 6.0192 50.8186 5.9746 16.7926 22.6790 6.0749 5.3320 7.4106 75.3633 46.0801 9.0470 7.7661 28.2150 6.2040 5.3653 3.8562 13.3465 18.2235 6.0288 10.4471 8.9168 50.7122 5.8135 13.4624 23.2881 31.1348 0.6306 51.1496 25.0950 0.5969 7.0006 0.6097 52.4490 15.6290 13.0738 63.0226 9.8257 17.6749 32.3389 7.7165 46.3312 1.4307 41.8477 140.1277 28.4944 41.5960 1.1702 2.8789 6.7286 38.4562 57.6124 96.4848 215.4511 326.0361 279.8494 49.3456 19.3344 64.5678 681.5974 130.0684 12.5982 24.4348 24.0883 11.3929 14.8681 22.0150 31.7318 4.2494 84.2409 16.7326 34.8662 0.2983 0.0292 12.2677 87.8888 127.1049 119.3705 75.8625 93.0793 0.3482 0.2505 0.3166 0.9004 0.8671 1.0643 0.3597 0.3442 0.0703 0.5086 0.8488 0.0654 0.3742 0.7157 1.2447 0.8755 1.2011 1.3080 0.8983 1.3887 1.7274 1.4357 1.5747 1.2343 1.3838 2.5991 0.7339 2.1357 3.5512 1.3461 7.7251 1.8245 5.8453 0.9296 0.5417 2.9919 1.0148 2.1026 11.5918 3.5923 0.7629 1.5949 3.9616 6.9249 2.5753 7.2956 9.5498 6.4177 3.5242 7.7448 5.4607 0.6640 3.0422 4.8282 2.3012 3.2638 3.3723 5.6456 8.4565 2.4333 3.7598 14.9829 9.6637 7.8574 11.7157 10.7364 7.6784 1.2048 2.8133 3.0996 1.4858 5.2796 2.9911 12.9169 16.8738 16.1025 15.9854 4.8706 2.4590 2.4822 6.8095 0.3395 6.9962 74.9117 5.8201 14.5461 7.1262 4.3090 16.8379 71.0911 112.4708 33.0276 136.6250 65.0807 80.7206 99.8310 86.3968 57.2129 59.7415 113.6586 51.0282 25.9992 64.8950 67.4262 42.1012 33.5135 90.5954 24.9171 0.7499 0.7468 0.7500 0.7500 0.7464 0.6987 0.6137 0.7381 0.7448 0.4909 0.4481 0.7493 0.4746 0.2380 0.1940 0.2883 0.5029 0.3110 0.7415 0.1456 0.6920 0.5629 0.6874 0.7419 0.6197 0.3826 0.7492 0.5736 0.2577 0.6911 0.0652 0.7117 0.2264 0.6150 0.6102 0.1367 0.3203 0.1407 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0.4487 0.8524 0.8519 0.8465 0.4983 0.6751 0.8566 0.8381 0.6825 0.2925 0.2404 0.8332 0.8239 0.8571 0.8142 0.3005 0.4102 0.2932 0.5345 0.1354 0.4453 0.1514 0.5792 0.8571 0.8470 0.5070 0.5625 0.1523 0.8571 0.4426 0.0065 0.8508 0.8571 0.3831 0.2499 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 7 6 8 6 6 7 1 1 1 6 8 7 6 1 6 6 6 6 7 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2578.9617 10897.4903 12941.1475 0.99980 0.01994 -0.00008 -0.01994 0.99980 -0.00188 0.00005 0.00189 1.00000 1 0.03358 0.00795 0.00669 0.69979 0.16561 0.13946 40.06 56.80 61.72 81.94 112.50 128.41 142.47 165.84 217.21 255.59 281.01 355.02 361.78 404.05 465.76 476.29 487.13 509.29 558.45 596.69 634.68 657.79 768.77 792.37 829.54 919.59 939.14 973.49 989.48 1078.77 1124.11 1184.67 1209.68 1224.58 1240.06 1271.71 1328.03 1345.82 1364.63 1403.89 1442.32 1446.05 1471.88 1498.56 1540.90 1573.53 1594.18 1639.42 1670.02 1728.96 1732.97 1764.12 1769.41 1778.74 1786.43 1866.07 1887.90 1959.79 1966.34 1995.87 2024.28 2030.55 2055.52 2070.11 2093.11 2105.01 2136.15 2171.81 2198.02 2212.14 2223.11 2231.32 2277.30 2296.34 2335.97 2347.11 2349.47 2353.16 2356.91 2370.88 2388.54 2425.78 2464.92 2595.13 2628.31 2631.89 2634.79 2768.98 2798.64 4601.29 4614.87 4615.56 4625.18 4630.87 4666.83 4670.63 4681.90 4682.55 4732.69 4735.20 4765.53 4863.80 5067.28 5214.51 5358.73 5364.75 5554.07 5555.75 0.351088 0.368439 0.369383 0.303450 -907.331515 -907.314163 -907.313219 -907.379152 2.211404D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1c(nc(o1)CC[NH3+])C(=O)N[C@@H]2CCCCNC2=O C35403980 RHF 6-31G(d) (6D,10F) C1 267.145716 |X|Y|Z| 77.007143 36.506420 15.835088 35.441077 14 6 7 8 10 3 1 |36.858105| |14.271468|36.858105| |8.618636|13.686261|53.358707| |8.964465|9.067879|20.482432|36.858105| |14.046562|8.767933|11.873513|14.373992|73.516695| |5.368473|5.336499|10.520720|12.749709|13.941927|36.858105| |4.193584|4.617953|9.403326|7.782701|9.173161|12.501658|36.858105| |3.217367|3.390231|6.077996|5.018288|6.899294|7.643029|12.564338|53.358707| |2.866755|3.082751|5.411688|4.195582|5.900376|5.637195|9.057739|25.627917|0.500000| |3.084162|3.175740|5.513932|4.648559|6.657377|6.982403|9.016547|25.642338|0.325030|0.500000| |3.077645|3.172246|5.514808|4.644175|6.640873|6.982752|9.015102|25.642730|0.324994|0.324688|0.500000| |7.527092|12.795894|10.172602|5.385340|9.339871|3.845023|3.624278|3.828678|0.073573|0.073403|0.073318|36.858105| |6.570268|8.155627|7.171092|4.301179|8.064789|3.226071|2.992453|3.290969|0.063393|0.063961|0.063817|15.837394|73.516695| |5.218949|8.010403|9.155048|4.701905|7.501641|3.611650|3.673766|3.892717|0.076719|0.073666|0.073716|14.256571|15.004375|53.358707| |3.848939|5.077221|6.077112|3.468241|5.724090|2.847008|2.936925|3.274486|0.065747|0.062591|0.062471|7.802375|11.985136|17.944660|36.858105| |3.748582|4.734186|5.472277|3.231270|5.499235|2.656955|2.686167|3.034441|0.060635|0.058886|0.057883|7.250480|12.775146|12.564955|17.562301|0.500000| |3.394920|4.208571|5.043423|3.015896|5.097792|2.527031|2.580983|2.945716|0.059232|0.056045|0.057354|5.959090|10.281244|10.457915|12.347990|0.245716|36.858105| |2.772889|3.248660|3.938709|2.456991|4.235695|2.113576|2.149910|2.521902|0.050956|0.048560|0.049291|4.296693|8.008369|6.780540|7.372845|0.197750|12.442163|36.858105| |2.385500|2.774302|3.502842|2.205872|3.748668|1.945333|2.018411|2.404073|0.049184|0.046436|0.046759|3.484594|6.240530|5.637704|5.968299|0.161773|7.341194|12.450079|36.858105| |2.433108|2.860529|3.659005|2.286729|3.844109|2.021228|2.118709|2.516841|0.051697|0.048900|0.048348|3.579401|6.255433|5.951455|6.448825|0.186103|6.069577|7.424565|12.469426|36.858105| |2.642101|3.203916|4.235026|2.582060|4.218475|2.284934|2.455286|2.879616|0.059614|0.055499|0.054712|3.973752|6.508089|7.165131|7.771338|0.195098|6.216020|5.951808|7.610275|13.075753|53.358707| |3.189194|4.071863|5.410242|3.147834|5.030050|2.713993|2.934966|3.329634|0.068449|0.063510|0.062782|5.239277|7.979034|10.909687|12.463761|0.246362|7.490743|5.767520|5.939176|7.560490|19.340264|36.858105| |3.231030|4.168967|5.989504|3.431518|5.268477|3.017001|3.407657|3.818494|0.079580|0.071999|0.070904|4.916842|7.137603|10.058516|7.988782|0.170415|5.562151|4.324321|4.417784|5.279091|11.627913|15.766980|73.516695| |17.872717|8.599915|7.935572|6.097974|16.272403|4.263256|3.422250|3.756534|0.069049|0.074439|0.074258|6.326191|11.490470|6.048740|3.504479|0.097666|3.187896|2.684575|2.291879|2.314234|3.334062|2.880615|5.065095|0.500000| |4.868644|4.621355|8.205864|8.995807|12.512804|17.535642|8.789678|9.447034|0.143921|0.206409|0.172452|3.446078|5.289350|4.370762|2.597839|0.068778|2.295731|1.958185|1.816611|1.902711|2.901529|2.491150|4.873658|0.112026|0.500000| |4.849695|4.618566|8.227789|8.987023|12.419983|17.534342|8.788857|9.431003|0.143785|0.172033|0.206010|3.443937|5.274848|4.381503|2.593676|0.067154|2.373906|2.000094|1.834220|1.877409|2.853891|2.457335|4.789792|0.111518|0.302239|0.500000| |4.084021|4.674214|9.508398|6.988729|8.480414|8.768091|17.668652|12.358435|0.221248|0.179022|0.218173|3.768950|5.464180|5.356996|3.129190|0.077555|2.793996|2.289174|2.141229|2.221427|3.533519|3.137786|6.556365|0.092769|0.172257|0.209821|0.500000| |4.100269|4.685588|9.500870|7.004277|8.517610|8.768012|17.667546|12.358566|0.221233|0.218257|0.179007|3.778007|5.487466|5.347278|3.141189|0.080201|2.671959|2.229128|2.115367|2.266107|3.629689|3.214030|6.788592|0.093148|0.209563|0.172240|0.301822|0.500000| |4.954974|7.589224|10.677615|5.157080|7.641657|4.035568|4.324635|4.444125|0.088277|0.082831|0.082767|9.379892|10.810733|26.014185|9.135144|0.187654|6.063386|4.207669|3.732424|4.021266|6.960400|7.981974|16.181110|0.113516|0.097760|0.097788|0.131356|0.131587|0.500000| |3.161465|3.902368|4.934164|2.960662|4.899621|2.533011|2.642561|3.031963|0.061528|0.057054|0.059277|5.076873|8.293118|9.082846|8.817083|0.174411|17.518098|8.774808|6.632264|5.423223|8.128675|7.179983|10.312213|0.081338|0.063240|0.066625|0.081170|0.075345|0.163947|0.500000| |3.794018|4.644250|5.287440|3.190542|5.532699|2.619632|2.604245|2.956469|0.058717|0.056270|0.058060|6.756178|12.495273|10.172457|8.961701|0.205420|17.606302|8.940285|5.452342|4.624578|6.336230|5.568734|8.107133|0.100487|0.065817|0.069043|0.078194|0.073678|0.158313|0.303203|0.500000| |2.580890|2.952184|3.600531|2.287952|3.978184|1.987056|2.010516|2.382111|0.048102|0.045808|0.046992|3.752709|7.062053|5.667348|5.453306|0.144048|8.924677|17.551058|8.901101|5.471244|6.252808|4.491666|6.432111|0.070139|0.051080|0.052914|0.059709|0.057159|0.100304|0.212723|0.220153|0.500000| |2.832067|3.262876|3.855534|2.428472|4.264152|2.073745|2.077522|2.438347|0.048958|0.047348|0.047604|4.372672|8.685091|6.489539|6.780187|0.213431|8.895984|17.509624|8.869326|6.727629|7.098929|5.084968|6.908218|0.077578|0.053905|0.054362|0.060582|0.060011|0.109578|0.173387|0.217394|0.304589|0.500000| |2.267132|2.636327|3.407829|2.151807|3.617592|1.921759|2.019041|2.420286|0.049871|0.046464|0.047213|3.219142|5.612660|5.269794|5.265518|0.133204|6.599154|8.802224|17.529994|8.900456|9.698539|5.653463|7.895773|0.060028|0.049573|0.050595|0.060131|0.058488|0.100380|0.193101|0.138108|0.214436|0.173453|0.500000| |2.156709|2.450415|3.088726|1.981552|3.407051|1.762258|1.814801|2.186962|0.044702|0.042494|0.042709|3.008264|5.513920|4.654433|4.586192|0.130565|5.440086|8.909311|17.536109|8.941327|7.636947|4.503876|6.328530|0.058326|0.046079|0.046410|0.053079|0.052632|0.086248|0.137715|0.124153|0.217161|0.217294|0.303141|0.500000| |2.152433|2.484861|3.232125|2.055227|3.456373|1.848849|1.947926|2.350702|0.048583|0.045871|0.045199|2.994659|5.235000|4.837490|4.771879|0.136942|4.566246|5.477669|8.868257|17.616034|12.729775|5.733182|7.951764|0.057090|0.048689|0.047866|0.056468|0.057890|0.093608|0.119369|0.102369|0.124021|0.141731|0.209857|0.223152|0.500000| 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