| DB05143 (5352) |
| Formula | C18H22O12P2 |
| MW | 492.31 |
| InChIKey | GSOXMQLWUDQTNT-JBOGZDOLNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 55 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 12 |
| HB_Donor | 4 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 2.42 |
| logP | 2.8344 |
| PSA | 190.06 |
| MR | 113.124 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -565.0025 |
| PM7_Total_Energy_ev | -6406.38373 |
| PM7_Electronic_Energy_ev | -56094.88024 |
| PM7_Dipole_Debye | 2.16523 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.76 |
| PM7_LUMO_Energy_ev | -1.431 |
| PM7_COSMO_Area_square_ang | 385.26 |
| PM7_COSMO_Volue_cubic_ang | 527.89 |
| PM7_Electron_Affinity_ev | 1.431 |
| PM7_Ionization_Energy_ev | 8.76 |
| PM7_Energy_Gap_ev | 7.329 |
| PM7_Global_Hardness_ev | 3.6645 |
| PM7_Global_Softness_ev | 0.27288852503752214 |
| PM7_Chemical_Potential_ev | -5.0955 |
| PM7_Electronigativity_ev | 5.0955 |
| PM7_Back_Donation_Energy_ev | -0.916125 |
| PM7_Electrophilicity_ev | 3.542655239459681 |
| OPENEYE_Name | [3-methoxy-2-phosphonooxy-6-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] dihydrogen phosphate |
| SMILES | c1cc(c(c(c1C=Cc2cc(c(c(c2)OC)OC)OC)OP(=O)(O)O)OP(=O)(O)O)OC |
| Canonical_SMILES | COc1cc(/C=Cc2ccc(c(c2OP(=O)(O)O)OP(=O)(O)O)OC)cc(c1OC)OC |
| InChI | 1/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)/f/h19-20,22-23H |
| InChI_3D | 1S/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)/b6-5- |
| AuxInfo | 1/1/N:15,16,17,18,14,13,1,2,3,4,6,5,7,8,9,10,11,12,19,21,22,20,23,24,25,26,27,28,29,30,31,32/E:(2,3)(9,10)(14,15)(19,20,21)(22,23,24)(26,27)/F:15,16,17,18,14,13,1,2,3,4,6,5,7,8,9,10,11,12,21,22,19,23,24,20,25,26,27,28,29,30,31,32/E:(2,3)(9,10)(14,15)(19,20)(22,23)(26,27)/rA:54nCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s2;s3;d4;d5;d8s9;d7s10;s5;s6w13;;;;;;;;;;;s7s15;s8s16;s9s17;s11s18;s10;s12;d19s21s22s29;d20s23s24s30;s1;s2;s3;s4;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;-.8675,.4975,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;3.4621,-3.0089,0;4.3318,-1.5076,0;.8675,1.5027,0;4.3362,-2.5127,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;-2.5995,1.4976,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;.738,3.0031,0;-1.366,3.3944,0;1.7409,4.0001,0;2.7379,2.9972,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.735,2.0001,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;1.735,2.0001,0;0,3.7604,0;1.7379,3.0001,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;1.298,-1.2531,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;2.8376,-4.9392,0;2.3414,-4.071,0;2.1554,-4.7532,0;4.6955,-.0071,0;5.6955,-.0056,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;1.3086,4.2514,0;2.9867,2.5634,0;-2.1651,4.5104,0;.134,5.1264,0; |
| Duplicates | DB05143 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05143.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05143.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05143.sdf |