| ChEBI4532 (1806) |
| Formula | C18H22O8P2 |
| MW | 428.31 |
| InChIKey | NLORYLAYLIXTID-JBOGZDOLNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 51 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 4 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.93 |
| logP | 4.3604 |
| PSA | 153.14 |
| MR | 106.384 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -440.33572 |
| PM7_Total_Energy_ev | -5227.35515 |
| PM7_Electronic_Energy_ev | -38091.6481 |
| PM7_Dipole_Debye | 0.89845 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -8.709 |
| PM7_LUMO_Energy_ev | -0.915 |
| PM7_COSMO_Area_square_ang | 405.13 |
| PM7_COSMO_Volue_cubic_ang | 470.8 |
| PM7_Electron_Affinity_ev | 0.915 |
| PM7_Ionization_Energy_ev | 8.709 |
| PM7_Energy_Gap_ev | 7.794 |
| PM7_Global_Hardness_ev | 3.897 |
| PM7_Global_Softness_ev | 0.25660764690787785 |
| PM7_Chemical_Potential_ev | -4.812 |
| PM7_Electronigativity_ev | 4.812 |
| PM7_Back_Donation_Energy_ev | -0.97425 |
| PM7_Electrophilicity_ev | 2.970919168591224 |
| OPENEYE_Name | [4-[(~{E})-1-ethyl-2-(4-phosphonooxyphenyl)but-1-enyl]phenyl] dihydrogen phosphate |
| SMILES | c1cc(ccc1C(=C(c2ccc(cc2)OP(=O)(O)O)CC)CC)OP(=O)(O)O |
| Canonical_SMILES | CC/C(=C(c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O |
| InChI | 1/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/f/h19-20,22-23H |
| InChI_3D | 1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+ |
| AuxInfo | 1/1/N:15,16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,21,22,20,23,24,25,26,27,28/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)/gE:(1,2)/F:15,16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,22,19,23,24,20,25,26,27,28/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20,22,23)(21,24)(25,26)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;s13s15;s14s16;;;;;;;s11;s12;d19s21s22s25;d20s23s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-4.4975,0;-1.7335,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-5.5027,0;-1.7335,-5.5027,0;;-.866,-4,0;0,2.0104,0;-.866,-6.0104,0;0,-1.75,0;-.866,-2.25,0;1.7321,-2.75,0;-2.5981,-1.25,0;.866,-2.25,0;-1.7321,-1.75,0;-1.7321,4.7604,0;.866,-8.7604,0;-.366,5.1264,0;-1.366,3.3944,0;-.5,-9.1264,0;.5,-7.3944,0;0,3.7604,0;-.866,-7.7604,0;-.866,4.2604,0;0,-8.2604,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-4.2469,0;-2.1662,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.7514,0;-2.1673,-5.7514,0;1.9821,-2.317,0;1.4821,-3.183,0;2.1651,-3,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;1.116,-1.817,0;.616,-2.683,0;-1.4821,-1.317,0;-1.9821,-2.183,0;-.616,5.5594,0;-1.866,3.3944,0;-.25,-9.5594,0;1,-7.3944,0; |
| Duplicates | ChEBI4532 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4532.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4532.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4532.sdf |