| ChEBI29086_p0_t0 (8578) |
| Formula | C19H24O6 |
| MW | 348.39 |
| InChIKey | HRJXKKSJPNWKCP-LQFNOIFHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 2 |
| Number_Bonds | 50 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.55 |
| logP | 2.773 |
| PSA | 108.74 |
| MR | 91.9546 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -237.24387 |
| PM7_Total_Energy_ev | -4429.77096 |
| PM7_Electronic_Energy_ev | -33151.46113 |
| PM7_Dipole_Debye | 2.68741 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.417 |
| PM7_LUMO_Energy_ev | -1.103 |
| PM7_COSMO_Area_square_ang | 370.43 |
| PM7_COSMO_Volue_cubic_ang | 423.33 |
| PM7_Electron_Affinity_ev | 1.103 |
| PM7_Ionization_Energy_ev | 9.417 |
| PM7_Energy_Gap_ev | 8.314 |
| PM7_Global_Hardness_ev | 4.157 |
| PM7_Global_Softness_ev | 0.24055809477988935 |
| PM7_Chemical_Potential_ev | -5.26 |
| PM7_Electronigativity_ev | 5.26 |
| PM7_Back_Donation_Energy_ev | -1.03925 |
| PM7_Electrophilicity_ev | 3.327832571566033 |
| OPENEYE_Name | (2~{E},4~{Z})-8-[(3~{a}~{S},4~{S},7~{a}~{S})-7~{a}-methyl-1,5-dioxo-2,3,3~{a},4,6,7-hexahydroinden-4-yl]-2-hydroxy-5-methyl-6-oxo-octa-2,4-dienoic acid |
| SMILES | C1(=O)CCC2(C(=O)CCC2C1CCC(=O)C(=CC=C(C(=O)O)O)C)C |
| Canonical_SMILES | O=C1CC[C@]2([C@H]([C@@H]1CCC(=O)/C(=CC=C(/C(=O)O)O)/C)CCC2=O)C |
| InChI | 1/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/f/h24H |
| InChI_3D | 1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6+/t12-,13-,19-/m0/s1 |
| AuxInfo | 1/1/N:16,17,3,19,12,4,18,10,9,11,5,13,14,7,1,6,2,8,15,22,20,24,21,23,25/E:(24,25)/F:16,17,3,19,12,4,18,10,9,11,5,13,14,7,1,6,2,8,15,22,20,24,21,25,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;w3;w4;s5;s6;s1;s2;s9;s10;s1;s12s13;s2s11s14;s5;s15;s7;s13s18;d1;d2;d7;d8;s6;s8;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;/rC:;2.6938,-1.3184,0;-.2234,4.4918,0;.1168,5.4322,0;-1.2078,4.3162,0;1.1013,5.6077,0;-1.548,3.3759,0;1.7456,4.8429,0;0,-1.0058,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,.311,0;.868,.5079,0;1.736,0,0;1.736,-1.0071,0;-1.8521,5.081,0;1.9154,-2.7479,0;-.9037,2.6111,0;-.2595,1.8463,0;-.8675,.4975,0;3.0028,-2.2695,0;-2.5325,3.2003,0;2.7301,5.0185,0;1.4415,6.5481,0;1.4054,3.9026,0;.0988,4.1094,0;-.2053,5.8146,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4905,.7678,0;3.1268,.561,0;1.1901,.8903,0;1.3023,-.2487,0;-1.4697,5.4032,0;-2.2345,4.7589,0;-2.1742,5.4634,0;2.4128,-2.6966,0;1.9667,-3.2452,0;1.4181,-2.7991,0;-.5214,2.9332,0;-1.2861,2.289,0;-.6419,1.5242,0;.1229,2.1684,0;1.9337,6.6358,0;1.7275,3.5202,0; |
| Duplicates | ChEBI29086_p0_t0;ChEBI63742_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29086_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29086_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29086_p0_t0.sdf |