Version2.4 2021-04-30T04:09:33Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 03-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)OC)C(=O)C[NH+](C)[C@H](C)C(C)C C37339012 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)OC)C(=O)C[NH+](C)[C@H](C)C(C)C C01[X(C16H26N1O2)] 129 C1 337 COc1cc(C)ccc1C(=O)C[NH+]([C@@H](C(C)C)C)C COc1cc(C)ccc1C(=O)C[NH+]([C@@H](C(C)C)C)C COc1cc(C)ccc1C(=O)C[NH+](C)[C@H](C)C(C)C InChIKey=NNWPGBBGHGRQLH-CYBMUJFWSA-O InChI=1S/C16H25NO2/c1-11(2)13(4)17(5)10-15(18)14-8-7-12(3)9-16(14)19-6/h7-9,11,13H,10H2,1-6H3/p+1/t13-/m1/s1 InChI=1/C16H25NO2/c1-11(2)13(4)17(5)10-15(18)14-8-7-12(3)9-16(14)19-6/h7-9,11,13H,10H2,1-6H3/p+1/t13-/m1/s1/fC16H26NO2/h17H/q+1 Cc1ccc(c(c1)OC)C(=O)C[NH+](C)[C@H](C)C(C)C C01[X(C16H26N1O2)] 129 C01 337 COc1cc(C)ccc1C(=O)C[NH+]([C@@H](C(C)C)C)C CO[C]1[CH][C]([CH][CH][C]1C(=O)C[NH]([C@@H](C(C)C)C)C)C CO[C]1[CH][C](C)[CH][CH][C]1C(=O)C[NH](C)[C@H](C)C(C)C InChIKey=AXPWKKSUNFDZJZ-CYBMUJFWSA-N InChI=1S/C16H26NO2/c1-11(2)13(4)17(5)10-15(18)14-8-7-12(3)9-16(14)19-6/h7-9,11,13,17H,10H2,1-6H3/t13-/m1/s1 InChI=1/C16H26NO2/c1-11(2)13(4)17(5)10-15(18)14-8-7-12(3)9-16(14)19-6/h7-9,11,13,17H,10H2,1-6H3/t13-/m1/s1 1496.4952563080 -824.99736 1-A 7353.1929 72 265 337 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.69457 -20.68721 -15.82795 -11.47508 -11.43479 -11.43334 -11.42784 -11.42331 -11.37263 -11.37136 -11.36465 -11.36454 -11.35873 -11.35048 -11.33462 -11.33280 -11.32842 -11.32809 -11.31567 -1.54571 -1.52795 -1.46594 -1.27301 -1.24019 -1.19008 -1.15912 -1.13844 -1.13160 -1.09868 -1.06220 -1.05882 -1.04712 -1.01254 -0.95435 -0.93910 -0.92317 -0.89065 -0.85676 -0.84782 -0.81990 -0.80879 -0.79097 -0.78499 -0.77713 -0.76047 -0.74996 -0.74402 -0.73237 -0.72354 -0.71774 -0.71521 -0.70719 -0.68707 -0.68309 -0.68025 -0.67475 -0.67407 -0.65991 -0.65215 -0.64850 -0.64302 -0.63159 -0.61868 -0.61029 -0.60539 -0.60260 -0.59619 -0.59545 -0.56605 -0.54098 -0.45048 -0.41809 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.02837 0.04804 0.06710 0.08750 0.10306 0.11500 0.12084 0.12408 0.14129 0.14485 0.14970 0.15608 0.15939 0.16909 0.17468 0.18064 0.18909 0.19479 0.20240 0.20830 0.21490 0.21790 0.22645 0.22742 0.22934 0.23140 0.23503 0.24565 0.25204 0.26108 0.26548 0.27053 0.27369 0.28097 0.30057 0.30601 0.31534 0.31889 0.33035 0.33882 0.36509 0.37782 0.39248 0.42805 0.45733 0.47587 0.50368 0.54292 0.54393 0.56002 0.57448 0.58459 0.58794 0.60012 0.61951 0.62582 0.64941 0.65600 0.65963 0.66409 0.66715 0.67127 0.68124 0.68676 0.71083 0.71514 0.71690 0.73413 0.73939 0.75085 0.75740 0.76655 0.79168 0.79766 0.80258 0.81170 0.82515 0.82888 0.83903 0.84843 0.86387 0.87512 0.88629 0.88889 0.90672 0.91051 0.91392 0.93063 0.94114 0.95574 0.96508 0.97533 0.99033 0.99437 1.01011 1.01385 1.01752 1.02378 1.03125 1.03554 1.04112 1.04492 1.04819 1.05601 1.06397 1.07088 1.07378 1.07478 1.08150 1.09391 1.09537 1.10348 1.10698 1.12028 1.12575 1.12994 1.13955 1.14505 1.14890 1.15991 1.16966 1.17439 1.18934 1.20184 1.21571 1.22838 1.23365 1.25314 1.26529 1.27859 1.29084 1.31019 1.34373 1.34873 1.38456 1.39595 1.41144 1.42707 1.47600 1.48393 1.50204 1.50602 1.53512 1.54825 1.55377 1.58564 1.60252 1.61887 1.63002 1.65157 1.65647 1.68247 1.70181 1.70751 1.71772 1.73050 1.78528 1.81038 1.85568 1.85794 1.88404 1.89477 1.91450 1.92320 1.94085 1.96087 1.97496 1.99956 2.00293 2.01670 2.03561 2.04876 2.06130 2.07126 2.09192 2.09341 2.09955 2.10564 2.11470 2.12891 2.14338 2.17527 2.17782 2.20439 2.21239 2.23170 2.23743 2.24567 2.25526 2.26262 2.29802 2.30699 2.31264 2.32031 2.34346 2.34745 2.34851 2.36015 2.39344 2.39610 2.40326 2.41231 2.43642 2.48489 2.49108 2.49663 2.50942 2.51616 2.52345 2.53306 2.54974 2.55180 2.56869 2.58328 2.61198 2.61551 2.63289 2.64300 2.65462 2.66491 2.71525 2.72875 2.75204 2.78006 2.79218 2.82137 2.84193 2.86153 2.89313 2.89851 2.92993 2.94000 2.95962 2.97991 2.98779 3.02683 3.05276 3.06040 3.13434 3.18176 3.23296 3.25779 3.28169 3.34057 3.57883 3.74396 4.29087 4.34005 4.39289 4.42519 4.45017 4.47643 4.53828 4.56144 4.57799 4.58318 4.62409 4.63777 4.68292 4.72217 4.80249 4.83794 4.91112 5.02560 5.16072 10.60474 -4.3929 -2.1085 -2.7166 5.5788 |XX|YY|ZZ|XY|XZ|YZ| -45.3839 -102.1235 -104.0943 3.3878 9.0032 0.9804 |XX|YY|ZZ|XY|XZ|YZ| 38.4833 -18.2563 -20.2270 3.3878 9.0032 0.9804 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 12.3608 21.0136 -18.0451 37.1169 8.3856 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2660.6683 10666.8826 11420.4248 1.00000 0.00106 -0.00039 -0.00106 1.00000 -0.00001 0.00039 0.00001 1.00000 1 0.03255 0.00812 0.00758 0.67830 0.16919 0.15803 23.04 40.81 49.50 64.53 81.86 119.31 133.92 147.34 173.48 265.17 304.03 312.31 346.32 367.89 373.61 404.23 418.86 431.65 440.49 445.47 480.69 495.22 566.83 569.36 594.38 641.08 672.20 712.96 730.77 787.83 843.29 863.56 881.42 904.92 952.75 971.63 1130.18 1172.02 1182.26 1212.66 1298.41 1335.95 1401.92 1415.78 1445.09 1464.06 1466.93 1509.96 1514.81 1560.27 1565.63 1591.14 1601.35 1603.87 1643.69 1669.47 1683.95 1737.33 1778.30 1796.81 1833.16 1851.93 1856.72 1877.95 1887.33 1889.27 1908.16 1924.21 1990.07 2041.27 2057.20 2082.75 2105.24 2114.07 2152.17 2179.32 2221.25 2248.24 2254.07 2261.74 2270.79 2281.07 2289.25 2307.65 2333.08 2339.58 2343.63 2344.82 2349.77 2359.71 2369.64 2371.81 2373.01 2377.74 2378.50 2380.06 2386.67 2391.15 2407.09 2418.03 2496.82 2606.75 2799.94 4617.88 4625.73 4627.70 4632.33 4647.81 4663.13 4697.51 4706.71 4711.08 4712.39 4722.07 4738.16 4745.92 4749.56 4755.22 4755.72 4769.63 4783.60 4830.74 4831.00 4840.75 4854.86 4877.99 4882.26 4921.04 5184.41 0.430675 0.450791 0.451735 0.379820 -824.566685 -824.546569 -824.545625 -824.617540 2.412041D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1ccc(c(c1)OC)C(=O)C[NH+](C)[C@H](C)C(C)C C37339012 RHF 6-31G(d) (6D,10F) C1 264.196354 |X|Y|Z| 74.877702 32.865593 25.813490 39.900674 6 6 6 |36.858105| |12.637016|36.858105| |7.570257|13.618025|36.858105| |5.051421|7.965083|13.918773|36.858105| |4.411509|6.777461|7.841758|13.568138|36.858105| |5.004183|7.856643|6.808134|7.898239|13.495186|36.858105| |7.579253|13.778388|7.936170|6.924051|7.863845|13.651319|36.858105| |3.887520|5.226655|4.623919|5.278938|8.134113|14.407065|7.981141|73.516695| |3.704407|4.538779|3.791490|3.972371|5.205275|7.991326|6.768228|24.009508|36.858105| |3.293795|4.454851|5.066847|7.653208|12.996370|7.575452|5.040049|12.080297|4.524696|36.858105| |2.891907|3.737134|3.966601|5.268843|7.987848|6.484520|4.404427|12.778234|4.844009|15.885378|73.516695| |2.875327|3.688562|4.463707|6.562236|7.382265|4.889197|3.810348|7.798283|3.312128|12.322671|14.549142|36.858105| |2.371000|2.908701|3.320723|4.360160|4.984126|3.834460|3.065695|6.667111|2.963307|7.746217|13.287578|12.754928|53.358707| |2.359087|2.899958|3.207158|4.148285|5.062760|4.051846|3.155840|7.403600|3.256351|8.283255|17.579577|9.555034|25.570156|0.500000| |2.226037|2.682323|3.010855|3.796759|4.255478|3.446888|2.823455|6.080337|2.781113|5.902199|10.463064|7.815376|17.366755|0.262655|36.858105| |2.103889|2.504978|2.858784|3.578492|3.819632|3.073154|2.577378|5.320562|2.470369|5.131057|8.857720|7.541954|16.940840|0.253716|7.439746|36.858105| |2.141578|2.537578|2.967294|3.706024|3.739570|2.967100|2.543223|4.986400|2.328224|4.744270|7.672833|7.395770|12.449811|0.182589|6.509871|17.595003|0.500000| |1.821173|2.118100|2.358013|2.832559|3.020633|2.555949|2.188079|4.535551|2.175049|3.853504|7.012279|4.955926|10.264628|0.181930|6.673256|12.477350|0.247694|36.858105| |2.105122|2.497138|2.808751|3.457855|3.728509|3.073699|2.587273|5.368668|2.512553|4.845080|8.608902|6.117990|10.341548|0.207050|4.941765|12.305454|0.244833|7.402330|36.858105| |1.956888|2.297837|2.489961|2.984663|3.351659|2.918498|2.446607|5.351360|2.556834|4.315577|8.493180|4.726091|8.165299|0.193616|4.367621|7.375361|0.151300|6.292376|12.412283|36.858105| |1.915880|2.214113|2.490997|2.945951|3.021116|2.558474|2.240979|4.412766|2.129860|3.608334|6.253057|4.423670|6.751400|0.130421|3.749205|7.523391|0.199269|5.951607|12.416124|7.536921|36.858105| |17.558710|8.889580|6.766571|4.639676|3.964941|4.296694|5.906699|6.096533|3.261180|3.051417|4.760815|2.739758|3.096166|0.062164|2.176357|2.022182|0.057640|1.765848|1.990831|1.841748|1.822550|0.500000| |17.606562|8.832747|5.567439|4.189223|3.945853|4.743205|7.264803|6.918556|3.942116|3.035896|4.886543|2.613052|3.003077|0.061763|2.085392|1.959191|0.054794|1.715738|1.970299|1.864202|1.791313|0.301329|0.500000| |17.558778|8.890330|6.766690|4.638989|3.965366|4.297477|5.906522|6.095130|3.260745|3.053474|4.777758|2.732282|3.080989|0.062378|2.099048|2.049746|0.058289|1.771374|2.078475|1.922945|1.920008|0.302326|0.301335|0.500000| |7.011114|8.860899|17.732817|8.972057|5.605107|4.919437|5.642777|6.520261|3.134963|4.130404|5.918628|3.929413|4.090350|0.079363|2.755543|2.672755|0.078609|2.228266|2.616436|2.297617|2.386128|0.191829|0.140423|0.191898|0.500000| |4.131720|5.682166|9.093006|17.732278|8.847278|5.614309|4.980057|7.546433|3.308900|7.049444|8.684695|7.638276|6.519814|0.119896|4.097684|4.021941|0.120958|3.101078|3.780762|3.114804|3.254615|0.109628|0.096570|0.109643|0.219821|0.500000| |7.070681|8.993350|5.658551|4.983872|5.613504|8.909773|17.785003|12.790246|7.637637|4.098484|6.759396|3.192309|3.651643|0.077485|2.508880|2.291969|0.062426|1.986621|2.314755|2.235200|2.026827|0.153494|0.225105|0.153448|0.124348|0.108078|0.500000| |3.062938|3.636777|3.188399|3.407902|4.401291|5.908447|4.935543|17.014023|17.676571|4.178651|8.471665|3.130081|3.972066|0.090837|2.762977|2.443255|0.063063|2.187883|2.491649|2.606838|2.103277|0.076610|0.089725|0.076600|0.075152|0.081693|0.148298|0.500000| |3.879789|4.606572|3.743676|3.787176|4.721519|7.008329|6.756315|16.410251|17.595784|4.027739|7.460256|3.047451|3.694279|0.082178|2.504301|2.325682|0.061293|2.042996|2.415736|2.456002|2.080804|0.092089|0.117547|0.096744|0.086795|0.087826|0.228706|0.299908|0.500000| |3.880533|4.606332|3.743086|3.786270|4.717876|6.998668|6.755012|16.407297|17.594357|4.020253|7.389460|3.056513|3.719100|0.081639|2.639541|2.284224|0.060509|2.033671|2.278511|2.290277|1.956220|0.096770|0.117587|0.092098|0.086782|0.087791|0.228896|0.299857|0.298209|0.500000| |2.922035|3.715499|4.630676|6.711108|6.678680|4.545163|3.705942|7.066375|3.082305|8.678865|10.958647|17.651820|12.339154|0.188286|7.808683|6.164939|0.185317|4.486648|4.796094|3.816647|3.797881|0.079221|0.072945|0.076473|0.116009|0.233877|0.086163|0.080227|0.078482|0.081470|0.500000| |2.874741|3.644989|4.522465|6.520520|6.555175|4.479609|3.645793|7.007179|3.059303|8.780229|11.307433|17.673219|12.262703|0.203513|5.757810|7.578158|0.225243|4.752434|6.988876|4.898886|5.194392|0.075471|0.071903|0.077748|0.113509|0.227000|0.084992|0.079865|0.080606|0.078012|0.302769|0.500000| |2.001900|2.367793|2.596539|3.165562|3.556113|3.022974|2.512116|5.497965|2.588474|4.737543|9.034194|5.657935|12.251974|0.227493|17.700815|6.720167|0.154982|7.376945|4.669557|4.444140|3.606712|0.054320|0.052701|0.052651|0.066479|0.093033|0.063232|0.072939|0.064934|0.068164|0.151136|0.126953|0.500000| |2.397299|2.925547|3.240064|4.102546|4.785358|3.908770|3.137957|6.959833|3.130680|6.615392|11.828142|7.466464|12.381008|0.226341|17.657187|5.503049|0.138866|4.890601|4.156725|3.818520|3.221624|0.065221|0.062596|0.061794|0.080837|0.118443|0.077180|0.086106|0.076487|0.083357|0.216701|0.147352|0.301358|0.500000| |2.173143|2.585709|2.954598|3.670397|3.865852|3.127380|2.646117|5.360767|2.496713|4.950442|8.234999|6.904284|12.280373|0.181816|17.644555|6.836060|0.191246|6.332584|4.475535|3.792482|3.625869|0.059759|0.056095|0.057188|0.076858|0.113935|0.065279|0.068095|0.063214|0.066766|0.220965|0.151628|0.299045|0.298760|0.500000| |1.770255|2.055897|2.245906|2.677850|2.934938|2.541360|2.159943|4.628017|2.235235|3.771960|7.240935|4.503339|9.355630|0.189249|6.386281|8.724208|0.173405|17.588769|6.533598|6.793569|5.072616|0.047509|0.046758|0.047621|0.058406|0.079332|0.054977|0.063439|0.057995|0.057767|0.111572|0.116652|0.220903|0.135666|0.154220|0.500000| |1.782752|2.061672|2.301951|2.743931|2.880725|2.443328|2.113096|4.304292|2.076432|3.593108|6.410696|4.642064|9.086580|0.154393|7.158733|8.743729|0.218373|17.612058|5.423793|4.669484|4.676214|0.048502|0.046579|0.047967|0.060887|0.083957|0.053347|0.057805|0.053905|0.054659|0.124857|0.120307|0.224355|0.141989|0.211631|0.300679|0.500000| |1.703580|1.956277|2.171604|2.559565|2.679693|2.300256|2.003821|4.066199|1.980121|3.291949|5.936038|4.107472|7.516621|0.138952|4.867822|8.925977|0.210319|17.616623|6.977136|5.978887|6.757445|0.045879|0.044632|0.046436|0.057652|0.077868|0.050858|0.055279|0.052296|0.051476|0.104482|0.115209|0.145062|0.106659|0.133621|0.302930|0.304448|0.500000| |2.362383|2.855654|3.254218|4.109039|4.450355|3.559573|2.956489|6.078645|2.781968|5.804592|9.802179|7.178580|10.030196|0.204545|4.682473|8.879364|0.209788|5.481665|17.542727|8.965669|9.005831|0.061337|0.060956|0.065018|0.083115|0.124809|0.072335|0.075405|0.074876|0.069308|0.146980|0.256408|0.117361|0.115009|0.117723|0.138693|0.122939|0.141002|0.500000| |1.768842|2.045661|2.204815|2.594147|2.863228|2.535197|2.164383|4.662896|2.277675|3.581300|6.999318|3.958709|6.956025|0.157254|4.069608|6.535725|0.137892|6.813530|8.723696|17.580068|6.861111|0.046630|0.046990|0.048288|0.057154|0.075425|0.055494|0.064964|0.060692|0.057433|0.093128|0.111871|0.120711|0.097596|0.100112|0.219597|0.137248|0.193534|0.173897|0.500000| |1.942268|2.262408|2.424368|2.851985|3.181367|2.836491|2.410461|5.209618|2.530302|3.908845|7.608304|4.077289|6.381591|0.148350|3.565849|5.438591|0.123171|4.694316|8.856070|17.585412|6.896456|0.050383|0.051621|0.053478|0.062265|0.081584|0.061650|0.071646|0.068800|0.062458|0.092969|0.120967|0.099331|0.089826|0.088035|0.137025|0.103320|0.129649|0.219951|0.302928|0.500000| |2.038406|2.418525|2.586460|3.127255|3.664746|3.224623|2.635021|6.104509|2.878867|4.916602|10.545975|5.029444|8.957202|0.245384|4.821898|6.699948|0.137154|5.792735|8.648513|17.531359|5.450329|0.053144|0.054265|0.055016|0.065245|0.088641|0.066968|0.082799|0.075564|0.070828|0.111002|0.135639|0.138089|0.120245|0.110489|0.186669|0.125026|0.141488|0.209590|0.301136|0.304160|0.500000| |1.967012|2.266567|2.599751|3.067414|3.031328|2.532543|2.248075|4.272116|2.060075|3.527151|5.878462|4.481320|6.430270|0.118380|3.655694|6.933268|0.218560|5.353544|8.725673|5.469387|17.550789|0.052289|0.050596|0.055044|0.070293|0.096825|0.056110|0.055860|0.055997|0.053052|0.110587|0.152027|0.095069|0.087569|0.102078|0.122095|0.125360|0.165478|0.213138|0.139685|0.140973|0.121649|0.500000| |1.896801|2.175347|2.417353|2.807715|2.882894|2.493261|2.205570|4.316373|2.107522|3.345853|5.849021|3.863178|5.617766|0.113153|3.198247|5.490602|0.145148|4.552188|8.838325|6.915445|17.584700|0.049745|0.049478|0.053249|0.064353|0.084516|0.055795|0.057837|0.057958|0.053449|0.092332|0.126064|0.085824|0.078885|0.085151|0.115098|0.103488|0.139689|0.219267|0.171196|0.207810|0.140671|0.302301|0.500000| |1.738324|1.985350|2.207341|2.570487|2.645429|2.283331|2.015123|3.988147|1.953096|3.138103|5.553525|3.778402|6.011707|0.116816|3.553305|6.667134|0.173495|6.403896|8.711100|6.815932|17.574234|0.046243|0.045435|0.048242|0.059004|0.078142|0.051150|0.054059|0.052815|0.050176|0.092987|0.116637|0.098492|0.084098|0.096324|0.151688|0.138106|0.233083|0.174085|0.203081|0.168929|0.139005|0.301182|0.303148|0.500000| 824.150685 -4899.816152 1869.546147 -115.373420 -2321.492741 1496.495364 -824.997377 2.001027 BBF1B578BFFFFFE8 427C4F7589EFBFFB 4208FDC1CCBE7482 4074000000000000 B7A16C2614EA0800 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