| Formula | HO3 |
| MW | 49.01 |
| InChIKey | JSPLKZUTYZBBKA-ZRKUHPEQNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.47 |
| logP | -0.051 |
| PSA | 49.69 |
| MR | 6.3426 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -14.37135 |
| PM7_Total_Energy_ev | -894.49404 |
| PM7_Electronic_Energy_ev | -1867.37338 |
| PM7_Dipole_Debye | 2.14651 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -2.041 |
| PM7_LUMO_Energy_ev | 7.643 |
| PM7_COSMO_Area_square_ang | 67.66 |
| PM7_COSMO_Volue_cubic_ang | 48.35 |
| PM7_Electron_Affinity_ev | -7.643 |
| PM7_Ionization_Energy_ev | 2.041 |
| PM7_Energy_Gap_ev | 9.684 |
| PM7_Global_Hardness_ev | 4.842 |
| PM7_Global_Softness_ev | 0.20652622883106153 |
| PM7_Chemical_Potential_ev | 2.801 |
| PM7_Electronigativity_ev | -2.801 |
| PM7_Back_Donation_Energy_ev | -1.2105 |
| PM7_Electrophilicity_ev | 0.8101611937216027 |
| OPENEYE_Name | BLAH |
| SMILES | [O-]OO |
| Canonical_SMILES | OOO |
| InChI | 1/H2O3/c1-3-2/h1-2H/p-1/fHO3/h1h/q-1 |
| InChI_3D | 1S/H2O3/c1-3-2/h1-2H |
| AuxInfo | 1/1/N:1,2,3/E:(1,2)/F:m/rA:4nO-OOH/rB:;s1s2;s2;/rC:;1.5,-.866,0;1,0,0;2,-.866,0; |
| Duplicates | ChEBI29411_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29411_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29411_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29411_s0.sdf |