| ChEBI1369 (322) |
| Formula | C10H8O4 |
| MW | 192.17 |
| InChIKey | OHHKDUWFPNAEHQ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 22 |
| Number_Heavy_Atoms | 14 |
| Number_Rings | 2 |
| Number_Bonds | 23 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.3 |
| logP | 1.5126 |
| PSA | 70.67 |
| MR | 51.496 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -140.33153 |
| PM7_Total_Energy_ev | -2517.50921 |
| PM7_Electronic_Energy_ev | -13409.06503 |
| PM7_Dipole_Debye | 6.05202 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.424 |
| PM7_LUMO_Energy_ev | -0.876 |
| PM7_COSMO_Area_square_ang | 202.86 |
| PM7_COSMO_Volue_cubic_ang | 206.66 |
| PM7_Electron_Affinity_ev | 0.876 |
| PM7_Ionization_Energy_ev | 9.424 |
| PM7_Energy_Gap_ev | 8.548 |
| PM7_Global_Hardness_ev | 4.274 |
| PM7_Global_Softness_ev | 0.2339728591483388 |
| PM7_Chemical_Potential_ev | -5.15 |
| PM7_Electronigativity_ev | 5.15 |
| PM7_Back_Donation_Energy_ev | -1.0685 |
| PM7_Electrophilicity_ev | 3.102772578380908 |
| OPENEYE_Name | 6,8-dihydroxy-3-methyl-isochromen-1-one |
| SMILES | c1c2c(c(cc1O)O)c(=O)oc(c2)C |
| Canonical_SMILES | Oc1cc(O)c2c(c1)cc(oc2=O)C |
| InChI | 1/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3 |
| InChI_3D | 1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3 |
| AuxInfo | 1/0/N:10,7,1,2,9,3,5,6,4,8,13,14,11,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;s9;d8;s8s9;s5;s6;s1;s2;s7;s10;s10;s10;s13;s14;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;-.8646,-1.0013,0;.4345,2.7636,0; |
| Duplicates | ChEBI1369 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1369.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1369.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1369.sdf |