| CHEMBL5185069 (2526827) |
| Formula | C18H20O9S2 |
| MW | 444.47 |
| InChIKey | BDHITUVEXHLKPL-YGZLFCMANA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 50 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 9 |
| HB_Donor | 2 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.78 |
| logP | 5.5607 |
| PSA | 153.19 |
| MR | 107.167 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -313.49479 |
| PM7_Total_Energy_ev | -5491.28458 |
| PM7_Electronic_Energy_ev | -39540.76431 |
| PM7_Dipole_Debye | 4.46799 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.942 |
| PM7_LUMO_Energy_ev | -0.885 |
| PM7_COSMO_Area_square_ang | 440.16 |
| PM7_COSMO_Volue_cubic_ang | 476.56 |
| PM7_Electron_Affinity_ev | 0.885 |
| PM7_Ionization_Energy_ev | 8.942 |
| PM7_Energy_Gap_ev | 8.057 |
| PM7_Global_Hardness_ev | 4.0285 |
| PM7_Global_Softness_ev | 0.24823135161970958 |
| PM7_Chemical_Potential_ev | -4.9135 |
| PM7_Electronigativity_ev | 4.9135 |
| PM7_Back_Donation_Energy_ev | -1.007125 |
| PM7_Electrophilicity_ev | 2.9964605001861737 |
| OPENEYE_Name | [3-[(~{E})-2-(4-butoxyphenyl)vinyl]-5-sulfooxy-phenyl] hydrogen sulfate |
| SMILES | c1cc(ccc1C=Cc2cc(cc(c2)OS(=O)(=O)O)OS(=O)(=O)O)OCCCC |
| Canonical_SMILES | CCCCOc1ccc(cc1)/C=C/c1cc(cc(c1)OS(=O)(=O)O)OS(=O)(=O)O |
| InChI | 1/C18H20O9S2/c1-2-3-10-25-16-8-6-14(7-9-16)4-5-15-11-17(26-28(19,20)21)13-18(12-15)27-29(22,23)24/h4-9,11-13H,2-3,10H2,1H3,(H,19,20,21)(H,22,23,24)/f/h19,22H |
| InChI_3D | 1S/C18H20O9S2/c1-2-3-10-25-16-8-6-14(7-9-16)4-5-15-11-17(26-28(19,20)21)13-18(12-15)27-29(22,23)24/h4-9,11-13H,2-3,10H2,1H3,(H,19,20,21)(H,22,23,24)/b5-4+ |
| AuxInfo | 1/1/N:15,16,17,13,14,1,2,3,4,18,5,6,7,8,9,10,11,12,19,20,23,21,22,24,25,26,27,28,29/E:(6,7)(8,9)(11,12)(17,18)(19,20,21,22,23,24)(26,27)(28,29)/gE:(1,2)/F:15,16,17,13,14,1,2,3,4,18,5,6,7,8,9,10,11,12,23,19,20,24,21,22,25,26,27,28,29/E:(6,7)(8,9)(11,12)(17,18)(19,22)(20,21,23,24)(26,27)(28,29)/CRV:28.6,29.6/rA:49nCCCCCCCCCCCCCCCCCCOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;s15;s16;s17;;;;;;;s10s18;s11;s12;d19d20s23s26;d21d22s24s27;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;.8661,-4.5052,0;;.866,-2.5,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;-.5246,-5.8748,0;-2.5246,-5.869,0;3.6226,-3.5207,0;4.6201,-5.2542,0;-1.5275,-6.8719,0;4.9881,-3.8887,0;0,3.0104,0;-1.5217,-4.8719,0;3.2546,-4.8862,0;-1.5246,-5.8719,0;4.1213,-4.3875,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;-1.0953,-7.1231,0;4.9888,-3.3887,0; |
| Duplicates | CHEMBL5185069 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185069.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185069.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185069.sdf |