| ChEBI192793 (106328) |
| Formula | C21H18O10 |
| MW | 430.37 |
| InChIKey | CAIGUMKGQLGFBR-FVSGIUNQNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 2 |
| Number_Bonds | 52 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 10 |
| HB_Donor | 5 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.46 |
| logP | 1.1744 |
| PSA | 170.82 |
| MR | 106.428 |
| ABS | 0.11 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -368.1089 |
| PM7_Total_Energy_ev | -5775.4994 |
| PM7_Electronic_Energy_ev | -44923.15775 |
| PM7_Dipole_Debye | 33.2382 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -1.853 |
| PM7_LUMO_Energy_ev | 3.123 |
| PM7_COSMO_Area_square_ang | 413.94 |
| PM7_COSMO_Volue_cubic_ang | 480.66 |
| PM7_Electron_Affinity_ev | -3.123 |
| PM7_Ionization_Energy_ev | 1.853 |
| PM7_Energy_Gap_ev | 4.976 |
| PM7_Global_Hardness_ev | 2.488 |
| PM7_Global_Softness_ev | 0.40192926045016075 |
| PM7_Chemical_Potential_ev | 0.635 |
| PM7_Electronigativity_ev | -0.635 |
| PM7_Back_Donation_Energy_ev | -0.622 |
| PM7_Electrophilicity_ev | 0.08103396302250804 |
| OPENEYE_Name | (2~{R},3~{S})-2-hydroxy-3-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioate |
| SMILES | c1cc(c(cc1C=CC(=O)OC(C(=O)[O-])C(C(=O)[O-])(Cc2ccc(cc2)O)O)OC)O |
| Canonical_SMILES | COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(cc2)O)O)C(=O)O)ccc1O |
| InChI | 1/C21H20O10/c1-30-16-10-12(4-8-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/p-2/fC21H18O10/q-2 |
| InChI_3D | 1S/C21H20O10/c1-30-16-10-12(4-8-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1 |
| AuxInfo | 1/1/N:18,2,3,1,13,5,6,4,14,7,19,8,9,10,11,12,15,20,16,17,21,27,28,24,22,25,23,26,29,30,31/E:(2,3)(6,7)(25,26)(27,28)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;s14;;;;s9;s16;s17s19s20;s16;s17;d15;d16;d17;s10;s11;s21;s12s18;s15s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s20;s27;s28;s29;/rC:;7.7007,2.5828,0;6.1994,3.4524,0;-.8675,.4975,0;8.2045,3.4526,0;6.7033,4.3222,0;.8675,1.5027,0;.8675,.4975,0;6.7007,2.5871,0;7.7084,4.3267,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.6956,-.8741,0;6.5635,.3553,0;.866,3.5104,0;6.1994,1.7218,0;5.1969,-.0088,0;5.6982,.8565,0;5.1944,-1.7408,0;6.562,-.6447,0;3.4634,-1.0063,0;3.6956,-.8726,0;7.4302,.854,0;8.2096,5.192,0;-1.735,2.0001,0;4.8329,1.3578,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;7.9494,2.149,0;5.6994,3.4524,0;-1.3001,.2469,0;8.7045,3.4504,0;6.4526,4.7549,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.7668,1.9724,0;6.6321,1.4712,0;5.6295,-.2594,0;8.7096,5.1913,0;-2.1673,1.7489,0;4.8336,1.8578,0; |
| Duplicates | ChEBI192793 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192793.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192793.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192793.sdf |