Version2.2 2021-02-22T05:05:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)C2=N[C@H]([NH2+][C@H](C2)c3ccccc3O)c4ccccc4OC C04729328 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)C2=N[C@H]([NH2+][C@H](C2)c3ccccc3O)c4ccccc4OC C01[X(C24H25N2O3)] 156 C1 485 COc1ccc(cc1)C1=N[C@H]([NH2+][C@H](C1)c1ccccc1O)c1ccccc1OC COc1ccc(cc1)C1=N[C@H]([NH2+][C@H](C1)c1ccccc1O)c1ccccc1OC COc1ccc(cc1)C2=N[C@H]([NH2+][C@H](C2)c3ccccc3O)c4ccccc4OC InChIKey=VRDNSINOMLALEM-HNNXBMFYSA-N InChI=1S/C24H24N2O3/c1-28-17-13-11-16(12-14-17)20-15-21(18-7-3-5-9-22(18)27)26-24(25-20)19-8-4-6-10-23(19)29-2/h3-14,21,24,26-27H,15H2,1-2H3/p+1/t21-,24-/m1/s1 InChI=1/C24H24N2O3/c1-28-17-13-11-16(12-14-17)20-15-21(18-7-3-5-9-22(18)27)26-24(25-20)19-8-4-6-10-23(19)29-2/h3-14,21,24,26-27H,15H2,1-2H3/p+1/t21-,24-/m1/s1/fC24H25N2O3/h26H/q+1 COc1ccc(cc1)C2=N[C@H]([NH2+][C@H](C2)c3ccccc3O)c4ccccc4OC C01[X(C24H25N2O3)] 156 C01 485 COc1ccc(cc1)C1=N[C@H]([NH2+][C@H](C1)c1ccccc1O)c1ccccc1OC CO[C]1[CH][CH][C]([CH][CH]1)C1=N[C@H]([NH2][C@H](C1)[C]1[CH][CH][CH][CH][C]1O)[C]1[CH][CH][CH][CH][C]1OC CO[C]1[CH][CH][C]([CH][CH]1)C2=N[C@H]([NH2][C@H](C2)[C]3[CH][CH][CH][CH][C]3O)[C]4[CH][CH][CH][CH][C]4OC InChIKey=FPDRMKHJDHJTIE-ZJSXRUAMSA-N InChI=1S/C24H25N2O3/c1-28-17-13-11-16(12-14-17)20-15-21(18-7-3-5-9-22(18)27)26-24(25-20)19-8-4-6-10-23(19)29-2/h3-14,21,24,27H,15,26H2,1-2H3/t21-,24-/m1/s1 InChI=1/C24H25N2O3/c1-28-17-13-11-16(12-14-17)20-15-21(18-7-3-5-9-22(18)27)26-24(25-20)19-8-4-6-10-23(19)29-2/h3-14,21,24,27H,15,26H2,1-2H3/t21-,24-/m1/s1 2656.6545136410 -1256.676215 1-A 14754.1013 103 382 485 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.72792 -20.71124 -20.67147 -15.80635 -15.67417 -11.44797 -11.43292 -11.42742 -11.41977 -11.41236 -11.39232 -11.38867 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2.2249 1.7572 1.4139 1.7256 1.2469 1.2462 1.6149 1.1935 1.5032 1.4866 1.7482 1.3874 1.4967 2.1781 1.9077 2.1129 2.3865 3.1833 2.0237 2.1694 1.9791 3.1897 1.8085 1.8424 1.7208 2.1766 2.2036 1.6809 1.8510 2.9504 3.3205 2.3924 2.2700 2.2621 2.0572 2.5118 1.6838 1.6824 1.7035 1.7905 3.5185 4.0300 4.4507 10.0425 11.1969 10.1874 9.9339 10.9413 11.5411 2.1420 23.1220 6.3189 6.5643 6.3567 6.8590 6.8873 7.0665 7.0711 7.1650 7.2899 7.2920 7.2764 7.3370 7.3359 7.3666 7.4424 7.4431 7.4275 7.5211 7.5147 7.5189 7.5435 7.5471 8.2662 8.9163 10.5570 0.6190 0.0894 0.6013 0.0161 0.1501 0.0376 1.4153 5.3318 2.1450 0.9464 0.7830 1.5590 0.7269 2.7074 1.1079 7.1215 0.4850 6.8699 1.6021 13.6918 5.7242 5.4754 7.0780 15.5521 106.6766 23.3138 7.8453 0.2803 0.7767 1.8410 6.1412 3.5901 6.3168 4.6283 7.3470 5.3253 11.0019 9.0445 8.8366 9.6838 10.1923 4.1934 9.2663 6.0288 2.1419 16.7195 0.9076 1.3051 0.4913 4.0109 76.6088 36.2161 67.8838 1.1488 10.9760 11.6174 18.2810 25.7581 41.8253 6.1374 5.3138 39.7221 2.9599 32.7510 2.8908 3.0364 2.5935 0.6408 0.2556 1.4270 0.2190 5.0313 43.9347 2.9289 13.3756 82.1118 64.6291 24.6425 67.6661 111.2444 11.3243 2.6832 10.9510 13.2610 3.6104 3.3817 5.4116 10.0543 106.2800 84.8195 63.0145 16.3135 3.0597 34.8986 106.8643 87.4478 107.0057 31.2199 81.7702 91.5319 57.6653 394.2200 10.5554 95.7130 153.7615 55.7133 119.0103 38.1228 54.8348 174.2281 239.6945 59.2242 12.9569 67.5976 7.7657 5.2620 13.7039 6.8595 33.7669 39.7249 55.2812 19.3597 103.1144 136.6490 76.6208 12.4381 347.9663 54.7399 54.0194 44.8122 420.6303 48.0930 4.5139 42.8109 3.9341 3.8794 43.6380 4.2975 27.8554 26.4168 29.8343 6.1071 17.7376 1.6578 0.6010 10.9894 12.1978 2.3215 6.1560 7.8084 9.8406 2.0181 1.3177 133.4554 71.6344 152.8687 2.0906 6.3385 2.9799 3.1924 3.8295 1.0039 1.8795 1.4880 1.4994 3.8141 1.7962 0.9501 2.1091 2.6261 2.4722 1.4527 1.8577 1.3678 1.1950 1.3162 1.1716 2.5231 1.0681 1.4644 2.7566 1.7715 1.0696 0.9963 0.2841 1.9108 0.7200 1.1819 1.2532 2.4637 1.5684 1.4208 3.3781 1.3734 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0.7639 0.6151 0.5841 0.6163 0.2018 0.3823 0.3885 0.1977 0.4453 0.0918 0.8434 0.4321 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 8 6 6 6 6 6 6 6 7 6 1 7 1 1 6 1 6 6 6 6 6 6 6 8 6 6 6 6 6 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 14.00307 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9529.3908 17786.4938 25712.8673 0.99989 -0.01390 -0.00451 0.01391 0.99990 0.00376 0.00446 -0.00383 0.99998 1 0.00909 0.00487 0.00337 0.18939 0.10147 0.07019 40.52 43.94 50.10 56.65 75.09 86.78 113.26 132.98 153.41 179.46 206.99 238.73 241.42 275.88 304.84 336.80 356.67 368.16 378.27 413.37 420.07 451.16 467.70 520.21 532.16 534.96 572.65 665.31 673.73 687.24 715.66 735.99 744.31 791.13 817.10 825.10 851.65 861.22 867.34 894.94 909.74 953.72 961.51 989.17 1002.98 1037.52 1152.46 1158.86 1172.69 1195.66 1230.86 1237.86 1241.53 1258.01 1291.52 1304.96 1323.66 1366.84 1374.49 1400.88 1413.46 1429.22 1439.29 1470.47 1545.56 1549.27 1563.28 1578.63 1592.93 1614.22 1625.67 1629.77 1641.68 1652.31 1660.28 1673.88 1684.23 1704.24 1722.68 1734.38 1759.54 1768.16 1769.57 1812.36 1857.69 1860.14 1866.35 1868.51 1874.31 1880.32 1891.81 1899.64 1910.91 1930.55 1931.77 1956.59 1986.03 1999.76 2018.76 2029.85 2068.20 2089.68 2099.20 2104.65 2120.10 2148.13 2199.13 2210.84 2247.68 2273.18 2283.38 2327.97 2342.22 2346.05 2349.46 2355.87 2369.96 2375.89 2382.20 2385.68 2405.67 2417.77 2443.83 2534.14 2573.43 2580.76 2598.42 2603.90 2616.31 2631.88 2745.40 4633.59 4642.98 4652.72 4708.46 4718.66 4732.81 4759.66 4764.78 4812.58 4820.02 4839.24 4863.76 4864.29 4872.77 4888.51 4889.67 4890.48 4906.64 4913.08 4914.65 4918.67 4920.44 5241.08 5349.92 5895.88 0.485618 0.509401 0.510345 0.430318 -1256.190597 -1256.166814 -1256.165870 -1256.245897 2.684119D-04 MUNgauss RevisionA2.1 retrievium 22-Feb-2021 DUDE COc1ccc(cc1)C2=N[C@H]([NH2+][C@H](C2)c3ccccc3O)c4ccccc4OC C04729328 RHF 6-31G(d) (6D,10F) C1 389.186518 |X|Y|Z| 69.545330 96.586227 24.261240 54.621723 24 6 7 22 2 |36.858105| |13.546553|73.516695| |8.009661|25.415508|36.858105| |5.250927|14.632026|13.608215|36.858105| |3.987653|9.464729|7.930857|13.916935|36.858105| |3.773008|8.198187|6.799844|7.890264|13.574208|36.858105| |4.509199|9.282115|7.947839|6.906115|7.972592|13.733469|36.858105| |6.708357|14.048530|13.730379|7.914996|6.869496|7.859127|13.734008|36.858105| |2.926055|6.035565|4.448099|5.065053|7.631355|12.858669|7.577534|5.023498|36.858105| |2.596544|5.391165|3.809461|4.574620|6.806085|8.057351|5.252717|3.984257|15.105201|53.358707| |2.180986|4.399893|2.971547|3.420636|4.532713|5.126160|3.904193|3.114276|8.023122|18.309006|36.858105| |2.070789|4.169260|2.776657|3.202303|4.142201|4.497070|3.506146|2.869882|6.418185|12.673142|17.602699|0.500000| |2.063787|4.048987|2.707392|2.955851|3.728878|4.493438|3.741197|2.953472|6.894706|10.589459|12.507704|0.255681|53.358707| |1.866375|3.632925|2.382433|2.590075|3.173975|3.666345|3.139199|2.564423|5.128319|7.931241|9.240712|0.237459|25.610417|0.500000| |2.054565|4.002857|2.665957|2.872062|3.564491|4.307801|3.691968|2.930275|6.274766|9.182286|9.116556|0.182507|25.686966|0.325730|0.500000| |2.206739|4.283184|2.893836|3.066419|3.833760|4.929968|4.294506|3.277574|7.560576|9.160891|7.566289|0.188731|17.289285|0.254303|0.255120|36.858105| |2.168927|4.234006|2.843785|3.054082|3.811586|4.704795|4.030416|3.152945|6.829091|8.755393|7.218174|0.211717|12.608882|0.222878|0.181985|17.604911|0.500000| |2.655047|5.202865|3.668874|3.821208|4.936675|7.396388|6.446275|4.390246|12.511460|10.580927|6.559869|0.153417|10.707115|0.159423|0.200926|12.528960|0.247625|36.858105| |1.981859|3.746246|2.461764|2.527718|2.996343|3.705422|3.502391|2.804076|4.877159|6.018495|4.953630|0.129321|10.478805|0.200895|0.194521|12.571189|0.248461|7.377227|36.858105| |2.015356|3.734283|2.435561|2.424533|2.795704|3.481155|3.507120|2.841828|4.258955|5.046898|3.876338|0.099546|7.277487|0.136751|0.150843|7.433250|0.160868|6.399522|13.717538|36.858105| |1.797613|3.284630|2.094389|2.070026|2.326593|2.787196|2.842037|2.405789|3.251960|3.994500|3.095142|0.081442|5.494017|0.109637|0.114603|4.972968|0.119072|4.369506|7.881047|13.750997|36.858105| |1.617706|2.968158|1.874528|1.877264|2.105602|2.456548|2.446701|2.104618|2.872487|3.661869|2.929414|0.079170|5.157190|0.109075|0.104919|4.428627|0.111866|3.664788|6.832868|7.963136|13.774704|36.858105| |1.597216|2.968161|1.882208|1.919552|2.181962|2.524687|2.438713|2.084290|3.032201|3.975250|3.311088|0.091669|5.978665|0.134161|0.116495|5.033011|0.131515|3.810589|7.868946|6.883874|7.930604|13.749758|36.858105| |1.745153|3.288918|2.119186|2.192357|2.554637|3.006764|2.823340|2.350639|3.797578|5.004500|4.320533|0.119968|8.512674|0.195755|0.155013|7.628162|0.195922|4.947011|13.649704|7.980561|6.893951|7.974663|13.795089|36.858105| |1.691205|3.225084|2.073868|2.192245|2.576921|2.949603|2.677718|2.248303|3.763984|5.264098|4.847905|0.144514|9.110092|0.242447|0.152352|7.018345|0.207629|4.504082|8.142434|5.284199|4.622371|5.218931|7.935092|14.016440|73.516695| |1.998754|4.015299|2.642887|3.041482|3.839038|4.051222|3.232293|2.704312|5.390661|10.609038|12.565836|0.247461|10.545904|0.195865|0.207737|5.000216|0.129968|4.575448|3.863756|3.208745|2.686471|2.582080|2.882422|3.553740|7.042718|36.858105| |2.094307|4.247920|2.785631|3.250126|4.050235|4.080350|3.263014|2.791832|4.971067|9.230886|7.505913|0.161194|7.345036|0.133558|0.157472|4.002049|0.103198|4.032731|3.216324|2.822797|2.397313|2.270600|2.455753|2.916758|5.539004|13.760934|36.858105| |1.881319|3.766598|2.399327|2.746002|3.234997|3.193318|2.684444|2.379849|3.661125|6.183971|4.997826|0.118937|5.544694|0.107087|0.120479|3.168059|0.082600|3.149691|2.699252|2.423270|2.122058|2.036532|2.188555|2.521416|4.777476|7.910085|13.734566|36.858105| |1.667602|3.293342|2.072095|2.331320|2.702009|2.703013|2.322348|2.070181|3.122630|5.156173|4.443243|0.111589|5.209772|0.106629|0.111748|2.959710|0.078055|2.814391|2.600197|2.315279|2.064956|2.024368|2.203632|2.513041|4.852538|6.872403|7.970883|13.798373|36.858105| |1.615065|3.174823|2.006667|2.245089|2.629038|2.686478|2.305107|2.028925|3.208252|5.342738|5.027506|0.130712|6.032289|0.131028|0.125636|3.292870|0.087675|2.972184|2.902250|2.509468|2.237832|2.233206|2.493632|2.882650|5.762819|7.889618|6.863706|7.906948|13.715382|36.858105| |1.744376|3.448417|2.217372|2.497222|3.014619|3.153972|2.641692|2.267119|3.983057|6.961646|7.592206|0.194303|8.594658|0.191480|0.169420|4.258573|0.113493|3.677631|3.574140|2.960341|2.567024|2.551830|2.909932|3.517987|7.260827|13.617568|7.935825|6.865851|7.965397|13.780783|36.858105| |1.664742|3.260835|2.090509|2.321182|2.780452|2.964549|2.525316|2.161228|3.778543|6.305100|7.023643|0.207471|9.242613|0.246763|0.166409|4.642462|0.128212|3.695737|4.005244|3.179279|2.778115|2.846127|3.389522|4.196756|9.433720|8.177990|5.287451|4.613703|5.199487|7.870504|14.035751|73.516695| |1.484902|2.881187|1.816146|1.994822|2.323017|2.438463|2.132690|1.866397|2.964238|4.720010|4.645738|0.139951|6.324859|0.161467|0.118971|3.600696|0.101302|2.944565|3.329291|2.733855|2.488654|2.623896|3.135577|3.663185|8.233633|5.241306|3.977334|3.781164|4.499588|6.685852|7.946875|23.986031|36.858105| |17.578256|16.428953|7.033945|4.757758|3.793663|3.722685|4.570732|6.707786|2.917588|3.477991|2.159266|0.057400|2.813230|0.052032|0.056753|2.251940|0.061903|2.708287|2.035987|2.081182|1.859737|1.669723|1.643037|1.790953|3.070570|1.951279|2.010716|1.798375|1.608496|1.574621|1.711663|2.937153|1.476420|0.500000| |17.577923|16.428168|7.027378|4.752847|3.790772|3.718457|4.563794|6.702112|2.917219|3.502691|2.171922|0.056619|2.829888|0.052074|0.058220|2.215402|0.059589|2.684719|2.006216|2.065677|1.844765|1.647449|1.613792|1.756666|3.001286|2.005659|2.115622|1.907133|1.685771|1.625417|1.749391|2.955835|1.481104|0.298392|0.500000| |17.669066|16.988704|5.897492|4.425929|3.422881|3.176223|3.618959|4.900403|2.548875|3.151096|1.976336|0.052505|2.538833|0.047312|0.051559|1.973286|0.054154|2.320427|1.786003|1.809543|1.631761|1.482538|1.466913|1.592847|2.759869|1.834731|1.927569|1.755003|1.564876|1.511292|1.617792|2.744707|1.388872|0.299933|0.299946|0.500000| |4.873977|13.533504|8.940286|17.746641|8.929099|5.612664|4.971745|5.654145|4.115600|5.376294|3.083320|0.081616|3.597038|0.065529|0.071281|2.687449|0.075103|3.203751|2.249983|2.149663|1.864189|1.712316|1.757966|1.991329|3.578013|2.827640|3.056086|2.649253|2.259490|2.157448|2.361434|3.887190|1.903225|0.120050|0.119897|0.121860|0.500000| |3.334131|7.644955|5.647873|9.001643|17.764382|8.895333|5.666939|4.953844|7.094109|10.451579|5.062631|0.130576|5.266180|0.092462|0.101081|3.786499|0.106573|4.553554|2.927537|2.663608|2.231687|2.054575|2.163358|2.548994|4.689286|4.359548|4.646203|3.635952|2.999792|2.909773|3.356492|5.409822|2.520795|0.088240|0.088174|0.082419|0.215315|0.500000| |3.928940|7.508439|5.682292|4.971051|5.639784|8.868878|17.732739|9.040921|6.917204|6.500441|3.773070|0.093868|5.255506|0.089872|0.107296|4.655989|0.117295|7.320168|3.935314|4.125799|3.275216|2.732211|2.667646|3.074170|5.018463|3.110061|3.072043|2.551432|2.243335|2.252264|2.586841|4.465087|2.127906|0.113515|0.113427|0.089361|0.107879|0.123922|0.500000| |7.412407|12.494810|8.864939|5.621241|4.954849|5.630902|8.956756|17.773926|4.105702|4.536698|2.721590|0.070173|3.614087|0.064923|0.073795|2.968500|0.078999|3.865406|2.636922|2.745002|2.367118|2.058302|2.007192|2.224378|3.735120|2.395999|2.459939|2.137981|1.885276|1.851970|2.050117|3.503732|1.722857|0.222251|0.222508|0.145222|0.124031|0.107618|0.220388|0.500000| |2.645633|5.095516|3.552178|3.589844|4.450746|6.454808|6.235746|4.340070|8.941249|8.560957|5.528642|0.126159|9.309956|0.143141|0.204704|8.805331|0.173778|17.542160|6.823296|6.845690|4.632663|3.721866|3.706927|4.592584|7.151429|4.297226|3.957145|3.153891|2.801329|2.906065|3.497730|6.102306|2.773893|0.074274|0.076055|0.064125|0.083970|0.112585|0.211181|0.109044|0.500000| |2.802782|5.409860|3.812589|3.816122|4.717380|7.005110|6.982686|4.738131|8.878769|8.018900|4.997974|0.126814|7.728390|0.127472|0.144752|8.959239|0.218632|17.623635|6.616980|6.266896|4.392395|3.633388|3.686374|4.606982|7.319514|3.689409|3.326955|2.693574|2.437649|2.563194|3.089115|5.608071|2.607550|0.081355|0.078077|0.067472|0.088310|0.116892|0.238784|0.118138|0.303432|0.500000| |2.228175|4.107481|2.707803|2.645275|3.040485|3.905232|4.104945|3.256498|4.651130|5.237381|3.804855|0.095525|6.776507|0.121175|0.144591|6.818569|0.146809|7.279544|8.897342|17.752179|8.992786|5.677457|4.960702|5.655448|7.565389|3.156215|2.860114|2.440339|2.284313|2.421729|2.829641|5.225210|2.511645|0.064001|0.064057|0.054964|0.064229|0.078584|0.141354|0.088057|0.243195|0.204962|0.500000| 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