| DB08957_s0_p7 (8581) |
| Formula | C22H34N2O6 |
| MW | 422.52 |
| InChIKey | OXLZNBCNGJWPRV-GXOPCLRHNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 65 |
| Rotat_Bonds | 19 |
| Unbranched_Chain | 10 |
| Chiral_Centers | 2 |
| ONatoms | 8 |
| HB_Donor | 8 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 10 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 0.2 |
| logP | -0.0368 |
| PSA | 154.6 |
| MR | 117.692 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 90.40991 |
| PM7_Total_Energy_ev | -5290.78822 |
| PM7_Electronic_Energy_ev | -47218.95364 |
| PM7_Dipole_Debye | 21.29416 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.971 |
| PM7_LUMO_Energy_ev | -6.288 |
| PM7_COSMO_Area_square_ang | 424.98 |
| PM7_COSMO_Volue_cubic_ang | 528.89 |
| PM7_Electron_Affinity_ev | 6.288 |
| PM7_Ionization_Energy_ev | 12.971 |
| PM7_Energy_Gap_ev | 6.683 |
| PM7_Global_Hardness_ev | 3.3415 |
| PM7_Global_Softness_ev | 0.2992667963489451 |
| PM7_Chemical_Potential_ev | -9.6295 |
| PM7_Electronigativity_ev | 9.6295 |
| PM7_Back_Donation_Energy_ev | -0.835375 |
| PM7_Electrophilicity_ev | 13.875096550950172 |
| OPENEYE_Name | [(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-[6-[[(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]ammonio]hexyl]ammonium |
| SMILES | c1cc(c(cc1C(C[NH2+]CCCCCC[NH2+]CC(c2ccc(c(c2)O)O)O)O)O)O |
| Canonical_SMILES | O[C@H](c1ccc(c(c1)O)O)C[NH2+]CCCCCC[NH2+]C[C@@H](c1ccc(c(c1)O)O)O |
| InChI | 1/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2/p+2/fC22H34N2O6/h23-24H/q+2 |
| InChI_3D | 1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2/p+2/t21-,22-/m0/s1 |
| AuxInfo | 1/1/N:13,14,15,16,1,2,3,4,17,18,5,6,19,20,7,8,9,10,11,12,21,22,23,24,25,26,27,28,29,30/E:(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)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s13;s14;s15;s16;;;s7s19;s8s20;s17s19;s18s20;s9;s10;s11;s12;s21;s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s23;s24;/rC:;12.9839,-5.5213,0;-.8675,.4975,0;13.8514,-6.0188,0;.8675,1.5027,0;12.1164,-7.024,0;.8675,.4975,0;12.1164,-6.0188,0;-.8675,1.5027,0;13.8514,-7.024,0;0,2.0104,0;12.9839,-7.5317,0;6.0593,-2.51,0;6.9246,-3.0113,0;5.194,-2.0088,0;7.7899,-3.5125,0;4.3287,-1.5075,0;8.6552,-4.0138,0;2.5981,-.505,0;10.3858,-5.0163,0;1.7328,-.0038,0;11.2511,-5.5176,0;3.4634,-1.0063,0;9.5205,-4.5151,0;-1.735,2.0001,0;14.7189,-7.5215,0;0,3.0104,0;12.9839,-8.5317,0;2.2341,.8615,0;10.7498,-6.3829,0;0,-.5,0;12.9839,-5.0213,0;-1.3001,.2469,0;14.284,-5.7682,0;1.3012,1.7514,0;11.6826,-7.2727,0;5.8087,-2.9427,0;6.3099,-2.0774,0;7.1752,-2.5786,0;6.674,-3.4439,0;4.9434,-2.4414,0;5.4446,-1.5761,0;8.0405,-3.0799,0;7.5393,-3.9452,0;4.0781,-1.9402,0;4.5793,-1.0749,0;8.9058,-3.5812,0;8.4046,-4.4464,0;2.8487,-.0724,0;2.3475,-.9377,0;10.1352,-5.449,0;10.6364,-4.5837,0;1.4822,-.4364,0;11.5017,-5.0849,0;3.2128,-1.4389,0;9.7711,-4.0824,0;-2.1673,1.7489,0;15.1512,-7.2702,0;-.433,3.2604,0;13.4169,-8.7817,0;2.7341,.8608,0;10.2498,-6.3821,0;3.714,-.5736,0;9.2699,-4.9477,0; |
| Duplicates | DB08957_s0_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08957_s0_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08957_s0_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08957_s0_p7.sdf |