| ChEBI193384_s0 (106729) |
| Formula | C19H26O9 |
| MW | 398.41 |
| InChIKey | CMASJDXQJZXJPI-LQFNOIFHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 55 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 5 |
| ONatoms | 9 |
| HB_Donor | 4 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.42 |
| logP | -0.1157 |
| PSA | 142.75 |
| MR | 96.3282 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -364.24205 |
| PM7_Total_Energy_ev | -5342.21934 |
| PM7_Electronic_Energy_ev | -44476.65619 |
| PM7_Dipole_Debye | 3.86086 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.715 |
| PM7_LUMO_Energy_ev | 0.268 |
| PM7_COSMO_Area_square_ang | 382.81 |
| PM7_COSMO_Volue_cubic_ang | 469.07 |
| PM7_Electron_Affinity_ev | -0.268 |
| PM7_Ionization_Energy_ev | 8.715 |
| PM7_Energy_Gap_ev | 8.983 |
| PM7_Global_Hardness_ev | 4.4915 |
| PM7_Global_Softness_ev | 0.22264276967605476 |
| PM7_Chemical_Potential_ev | -4.2235 |
| PM7_Electronigativity_ev | 4.2235 |
| PM7_Back_Donation_Energy_ev | -1.122875 |
| PM7_Electrophilicity_ev | 1.9857455471446064 |
| OPENEYE_Name | (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[4-(4-methoxyphenyl)-1,1-dimethyl-2-oxo-butoxy]tetrahydropyran-2-carboxylic acid |
| SMILES | c1cc(ccc1CCC(=O)C(C)(C)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC |
| Canonical_SMILES | COc1ccc(cc1)CCC(=O)C(O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)(C)C |
| InChI | 1/C19H26O9/c1-19(2,12(20)9-6-10-4-7-11(26-3)8-5-10)28-18-15(23)13(21)14(22)16(27-18)17(24)25/h4-5,7-8,13-16,18,21-23H,6,9H2,1-3H3,(H,24,25)/f/h24H |
| InChI_3D | 1S/C19H26O9/c1-19(2,12(20)9-6-10-4-7-11(26-3)8-5-10)28-18-15(23)13(21)14(22)16(27-18)17(24)25/h4-5,7-8,13-16,18,21-23H,6,9H2,1-3H3,(H,24,25)/t13-,14+,15+,16+,18-/m1/s1 |
| AuxInfo | 1/1/N:14,15,16,1,2,17,3,4,18,5,6,8,11,10,12,9,7,13,19,21,25,24,26,20,23,27,22,28/E:(1,2)(4,5)(7,8)(24,25)/F:14,15,16,1,2,17,3,4,18,5,6,8,11,10,12,9,7,13,19,21,25,24,26,23,20,27,22,28/E:(1,2)(4,5)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s11;s12;;;;s5;s8s17;s8s14s15;d7;d8;s9s13;s7;s10;s11;s12;s6s16;s13s19;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;/rC:5.4634,6.4702,0;5.7579,4.7603,0;6.454,6.6408,0;6.7485,4.931,0;5.1204,5.5308,0;7.1016,5.8721,0;-1.2132,2.441,0;2.1639,5.0215,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.7566,3.7374,0;.8799,4.4288,0;8.4328,6.9802,0;4.1349,5.361,0;3.1494,5.1912,0;1.8182,4.0831,0;-.5734,3.2096,0;1.5242,5.79,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;8.0871,6.0419,0;1.4725,3.1448,0;5.1429,6.854,0;5.5844,4.2914,0;6.6255,7.1105,0;7.0673,4.5458,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.9294,4.2066,0;2.5837,3.2683,0;3.2257,3.5646,0;.707,3.9597,0;1.0527,4.898,0;.4107,4.6017,0;7.9636,7.1531,0;8.6056,7.4494,0;8.902,6.8074,0;4.2198,4.8683,0;4.05,5.8538,0;3.0645,5.684,0;3.2343,4.6985,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0; |
| Duplicates | ChEBI193384_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193384_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193384_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193384_s0.sdf |