Version2.2 2021-02-12T12:05:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1c2ccc(c(c2OC(=O)[C@@H]1CC(=O)NCCC3=c4ccccc4=[NH+]C3)O)O C64165826 RHF 6-31G(d) (6D,7F) C[C@@H]1c2ccc(c(c2OC(=O)[C@@H]1CC(=O)NCCC3=c4ccccc4=[NH+]C3)O)O C01[X(C22H23N2O5)] 150 C1 481 O=C(C[C@H]1C(=O)Oc2c([C@H]1C)ccc(c2O)O)NCCC1=c2ccccc2=[NH+]C1 O=C(C[C@H]1C(=O)Oc2c([C@H]1C)ccc(c2O)O)NCCC1=c2ccccc2=[NH+]C1 C[C@H]1[C@@H](CC(=O)NCCC2=C3C=CC=CC3=[NH+]C2)C(=O)Oc4c(O)c(O)ccc14 InChIKey=YFLNFEZNUADGME-MLGOLLRUSA-O InChI=1S/C22H22N2O5/c1-12-14-6-7-18(25)20(27)21(14)29-22(28)16(12)10-19(26)23-9-8-13-11-24-17-5-3-2-4-15(13)17/h2-7,12,16,25,27H,8-11H2,1H3,(H,23,26)/p+1/t12-,16-/m1/s1 InChI=1/C22H22N2O5/c1-12-14-6-7-18(25)20(27)21(14)29-22(28)16(12)10-19(26)23-9-8-13-11-24-17-5-3-2-4-15(13)17/h2-7,12,16,25,27H,8-11H2,1H3,(H,23,26)/p+1/t12-,16-/m1/s1/fC22H23N2O5/h23-24H/q+1 C[C@@H]1c2ccc(c(c2OC(=O)[C@@H]1CC(=O)NCCC3=c4ccccc4=[NH+]C3)O)O C01[X(C22H23N2O5)] 150 C01 481 O=C(C[C@H]1C(=O)Oc2c([C@H]1C)ccc(c2O)O)NCCC1=c2ccccc2=[NH+]C1 O=C(C[C@H]1C(=O)O[C]2[C]([CH][CH][C]([C]2O)O)[C@H]1C)NCCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 C[C@@H]1[C]2[CH][CH][C](O)[C](O)[C]2OC(=O)[C@@H]1CC(=O)NCCC3=C4C=CC=C[C]4NC3 InChIKey=ZYDOHZNBLMMXTG-MLGOLLRUSA-N InChI=1S/C22H23N2O5/c1-12-14-6-7-18(25)20(27)21(14)29-22(28)16(12)10-19(26)23-9-8-13-11-24-17-5-3-2-4-15(13)17/h2-7,12,16,24-25,27H,8-11H2,1H3,(H,23,26)/t12-,16-/m1/s1 InChI=1/C22H23N2O5/c1-12-14-6-7-18(25)20(27)21(14)29-22(28)16(12)10-19(26)23-9-8-13-11-24-17-5-3-2-4-15(13)17/h2-7,12,16,24-25,27H,8-11H2,1H3,(H,23,26)/t12-,16-/m1/s1/f/h23H 2759.8039261181 -1329.5415077 1-A 14780.6820 104 377 481 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.72782 -20.68117 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12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 4183.4567 24539.1214 25390.1054 0.99998 0.00599 0.00082 -0.00598 0.99984 -0.01693 -0.00092 0.01693 0.99986 1 0.02070 0.00353 0.00341 0.43140 0.07355 0.07108 14.64 29.45 41.51 71.78 79.09 101.50 116.68 131.21 163.66 177.36 205.73 253.26 274.48 281.69 318.15 332.57 357.14 395.82 411.33 429.24 444.61 455.57 476.56 481.76 491.71 532.35 561.72 596.57 618.84 633.15 664.34 693.27 699.14 709.39 727.31 754.94 756.15 789.17 806.97 836.62 855.81 899.61 909.37 926.10 982.40 996.76 1022.47 1058.30 1081.19 1139.61 1144.25 1161.37 1182.93 1202.03 1227.85 1238.71 1299.10 1317.85 1343.90 1367.10 1370.44 1381.39 1426.07 1488.90 1509.49 1512.36 1522.83 1536.50 1541.03 1564.96 1574.30 1607.29 1637.16 1649.87 1661.22 1681.43 1697.39 1719.52 1739.87 1769.07 1776.07 1784.74 1822.92 1855.97 1864.91 1877.43 1905.23 1907.72 1922.68 1976.50 1996.22 2019.22 2026.68 2036.34 2044.89 2048.15 2064.54 2065.45 2095.42 2141.87 2151.89 2179.31 2184.01 2185.11 2209.79 2216.78 2224.85 2256.87 2260.35 2271.28 2299.28 2339.20 2342.51 2348.22 2361.57 2368.12 2377.18 2386.18 2447.93 2466.52 2502.93 2543.90 2606.03 2640.93 2662.00 2776.83 2894.36 4563.77 4629.62 4642.05 4645.06 4672.70 4694.50 4720.69 4727.64 4734.74 4739.83 4753.37 4770.30 4773.07 4873.94 4883.06 4886.16 4903.15 4905.46 4914.67 5584.38 5596.53 5869.63 5889.57 0.455981 0.480320 0.481265 0.399742 -1329.085526 -1329.061187 -1329.060243 -1329.141766 2.734295D-04 MUNgauss RevisionA2.1 retrievium 12-Feb-2021 DUDE C[C@@H]1c2ccc(c(c2OC(=O)[C@@H]1CC(=O)NCCC3=c4ccccc4=[NH+]C3)O)O C64165826 RHF 6-31G(d) (6D,10F) C1 395.160697 |X|Y|Z| 32.370713 39.465190 110.341172 52.043682 24 6 7 8 21 2 1 |36.858105| |12.460060|36.858105| |8.997181|17.482317|0.500000| |7.423445|12.570423|0.250249|36.858105| |6.321504|7.355989|0.167990|13.754168|36.858105| |4.334052|4.951340|0.122063|7.890272|13.733642|36.858105| |3.649087|4.414622|0.111906|6.793060|7.925397|13.788970|36.858105| |3.823654|5.053485|0.128601|7.845962|6.882745|7.959321|13.696239|36.858105| |5.003054|7.717916|0.186308|13.751242|8.063249|6.971926|7.997068|13.844255|36.858105| |4.437003|6.813266|0.178761|7.874694|5.216279|4.629444|5.272295|8.174336|13.759062|73.516695| |4.896202|7.579032|0.195710|6.668729|4.509894|3.815967|4.024614|5.363819|8.012535|25.415460|36.858105| |3.908736|5.315544|0.146176|4.715417|3.522470|3.108742|3.314738|4.262977|5.531037|15.604302|16.032895|73.516695| |7.434728|12.346157|0.250442|7.663658|5.085695|3.950595|3.827946|4.638457|6.863832|13.884784|12.547312|14.160857|36.858105| 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|17.557011|8.813234|0.212334|5.457163|4.662926|3.484875|3.057398|3.247409|4.140088|7.017758|4.591871|6.851648|6.974828|0.206853|5.773287|4.380544|7.739495|4.631285|2.811659|2.552390|2.673153|2.514760|2.268199|2.126436|2.162282|2.347216|2.562072|3.727466|0.075951|2.840257|4.838398|4.482061|0.300886|0.500000| |17.586832|8.817943|0.220740|6.611734|6.422492|4.414994|3.591732|3.617198|4.517098|6.947761|4.086793|5.966670|5.461552|0.141621|4.593407|3.464508|5.839830|3.935187|2.407263|2.202598|2.245467|2.096439|1.913291|1.796453|1.814404|1.950254|2.116519|3.083696|0.063074|2.379312|5.177300|5.157398|0.302481|0.302861|0.500000| |7.078974|6.711755|0.156200|8.918967|17.751857|8.973452|5.661016|4.960060|5.693699|7.453404|3.874212|5.552432|4.587260|0.107656|4.266452|3.183628|5.055119|3.872499|2.343006|2.120110|2.070862|1.898004|1.748959|1.621323|1.604555|1.702566|1.864622|2.705560|0.054527|2.152150|6.520764|7.562398|0.205388|0.140735|0.221893|0.500000| |3.778654|4.026338|0.101521|5.620449|8.872923|17.746511|9.003268|5.671400|5.005576|6.528075|3.148619|4.707738|3.290546|0.078412|3.207189|2.585676|4.074817|3.364800|2.088673|1.913854|1.822621|1.660667|1.544262|1.427329|1.399511|1.472784|1.612388|2.331852|0.046792|1.875331|7.588746|13.161260|0.109599|0.086376|0.109974|0.215483|0.500000| |7.039898|6.851463|0.141799|5.485298|4.525578|3.611137|3.343818|3.682367|4.670344|8.144900|5.564260|8.184274|8.850335|0.211595|17.597051|9.109023|12.678535|8.393425|4.402021|3.563700|3.492405|3.139728|2.834046|2.522548|2.431931|2.584423|2.954031|4.198425|0.080449|3.445149|5.568101|4.900042|0.231970|0.189272|0.140894|0.122947|0.087693|0.500000| 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|2.750742|2.899849|0.072826|2.680039|2.362618|2.167391|2.196867|2.448683|2.736209|5.345824|3.521969|6.579415|3.684044|0.103463|4.685253|7.188167|12.905953|12.514172|17.616404|8.774573|7.002080|6.210974|6.070236|4.436857|3.655580|3.629158|4.449650|5.550665|0.094785|4.827299|4.224288|3.518688|0.079903|0.078689|0.066086|0.062710|0.054954|0.121768|0.120085|0.186628|0.500000| |2.529931|2.741197|0.068747|2.671811|2.377934|2.247107|2.339516|2.624256|2.833974|5.521666|3.454134|6.406003|3.399019|0.090586|4.281739|5.810354|8.974654|12.690379|17.619617|8.923592|5.539488|4.539634|4.369103|3.377741|2.871021|2.880664|3.473828|4.585528|0.080546|4.157330|4.656084|3.801656|0.073814|0.069960|0.061671|0.061926|0.056908|0.106797|0.120747|0.236200|0.302791|0.500000| |2.204888|2.411203|0.062977|2.297979|2.027403|1.915623|2.007374|2.273546|2.460715|4.986514|3.172090|6.361395|2.981449|0.083417|3.362530|4.474248|7.997603|7.638374|8.893069|17.548861|9.055951|6.823462|6.125735|4.302050|3.577709|3.638255|4.658193|5.996713|0.100152|5.646096|4.125403|3.289648|0.062052|0.062292|0.054564|0.052973|0.048650|0.083965|0.090134|0.134140|0.205440|0.228487|0.500000| |2.515028|2.877134|0.074998|2.764943|2.366590|2.230270|2.383557|2.800284|3.073822|6.555047|4.240653|8.955088|3.701310|0.100995|4.093211|5.479651|9.113855|9.698039|8.823327|17.589617|8.950808|5.596832|4.458704|3.420012|3.088996|3.334319|4.381771|6.391973|0.108618|7.025403|5.152386|3.848596|0.069907|0.070045|0.061652|0.060540|0.055588|0.096171|0.110779|0.171110|0.173711|0.207587|0.302870|0.500000| |2.078265|2.159424|0.056679|1.995680|1.794950|1.671452|1.697658|1.866223|2.039103|3.989003|2.561056|4.952948|2.593706|0.075595|2.917287|3.790515|7.558526|5.598422|5.686566|6.169110|6.558180|8.712560|17.741807|9.035155|5.591977|4.822477|5.504211|5.841558|0.098186|4.429572|3.285787|2.781385|0.058784|0.060468|0.051683|0.048206|0.043088|0.077974|0.075327|0.097420|0.193271|0.141277|0.196213|0.127927|0.500000| |1.841768|1.863720|0.049786|1.703027|1.553503|1.442592|1.445951|1.564814|1.706650|3.287161|2.090775|3.990040|2.158444|0.064209|2.332326|2.823977|5.752545|3.867717|3.397016|3.568485|4.101059|5.627189|9.041431|17.755532|8.771518|5.590485|4.928560|5.022106|0.089952|3.356086|2.733431|2.380236|0.051626|0.054493|0.046571|0.042379|0.037588|0.064329|0.059763|0.069708|0.109944|0.086536|0.104948|0.083216|0.215853|0.500000| |1.853922|1.871711|0.051111|1.678068|1.522104|1.401524|1.398268|1.516415|1.669764|3.237317|2.076615|3.999189|2.145981|0.065626|2.211798|2.596641|5.426833|3.382421|2.776895|2.991937|3.681655|4.958865|5.657915|8.800939|17.722409|9.095642|5.698400|5.714930|0.108481|3.397886|2.636945|2.291319|0.050821|0.055819|0.047250|0.041711|0.036474|0.061073|0.055782|0.061215|0.085828|0.069362|0.083325|0.073089|0.124112|0.215565|0.500000| |2.100116|2.168451|0.060483|1.904089|1.691342|1.541965|1.544672|1.701743|1.904996|3.784815|2.485104|4.933762|2.526540|0.079748|2.482316|2.901480|6.227129|3.646720|2.876429|3.227285|4.294454|5.500561|4.823390|5.525725|8.953064|17.752434|8.750070|9.240285|0.192658|4.543044|2.957609|2.505628|0.056091|0.063914|0.053318|0.046028|0.039712|0.067125|0.061470|0.065436|0.085317|0.069902|0.085431|0.081267|0.105344|0.123206|0.216850|0.500000| |2.454294|2.817692|0.077782|2.576585|2.179745|2.018203|2.126302|2.493830|2.807848|6.170053|4.174901|9.854255|3.576748|0.106136|3.451133|4.259508|8.231064|5.809241|4.523966|6.482877|8.932284|6.279369|4.328268|3.582925|3.616693|4.399295|6.349444|12.362366|0.203729|17.525966|4.535495|3.416547|0.065318|0.070530|0.060965|0.056448|0.050425|0.083546|0.087878|0.103175|0.113240|0.106142|0.150234|0.196266|0.108419|0.083590|0.084448|0.110565|0.500000| |3.153698|3.707749|0.100869|3.215626|2.622428|2.350453|2.436598|2.894352|3.438689|7.763153|5.943431|15.036177|5.180617|0.162406|4.847112|6.328087|13.042756|7.574569|5.251125|6.446730|8.860373|6.181297|4.270721|3.546468|3.590278|4.375073|6.293409|12.318855|0.206988|17.615516|5.057311|3.803836|0.082891|0.091967|0.075824|0.067808|0.057883|0.112965|0.115340|0.127180|0.132623|0.115293|0.135551|0.183931|0.106939|0.082807|0.083960|0.110341|0.300811|0.500000| 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