| Formula | CHO3 |
| MW | 61.02 |
| InChIKey | SCKXCAADGDQQCS-PNLPHQDINA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.86 |
| logP | 0.2683 |
| PSA | 46.53 |
| MR | 10.1668 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -66.82852 |
| PM7_Total_Energy_ev | -1019.867 |
| PM7_Electronic_Energy_ev | -2397.88599 |
| PM7_Dipole_Debye | 2.27549 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -3.168 |
| PM7_LUMO_Energy_ev | 6.112 |
| PM7_COSMO_Area_square_ang | 82.23 |
| PM7_COSMO_Volue_cubic_ang | 63.2 |
| PM7_Electron_Affinity_ev | -6.112 |
| PM7_Ionization_Energy_ev | 3.168 |
| PM7_Energy_Gap_ev | 9.28 |
| PM7_Global_Hardness_ev | 4.64 |
| PM7_Global_Softness_ev | 0.21551724137931033 |
| PM7_Chemical_Potential_ev | 1.472 |
| PM7_Electronigativity_ev | -1.472 |
| PM7_Back_Donation_Energy_ev | -1.16 |
| PM7_Electrophilicity_ev | 0.2334896551724138 |
| OPENEYE_Name | oxido formate |
| SMILES | C(=O)O[O-] |
| Canonical_SMILES | OOC=O |
| InChI | 1/CH2O3/c2-1-4-3/h1,3H/p-1/fCHO3/h3h/q-1 |
| InChI_3D | 1S/CH2O3/c2-1-4-3/h1,3H |
| AuxInfo | 1/1/N:1,3,2,4/F:m/rA:5nCO-OOH/rB:;d1;s1s2;s1;/rC:;0,-1.7321,0;1,0,0;-.5,-.866,0;-.25,.433,0; |
| Duplicates | ChEBI29788_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29788_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29788_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29788_s0.sdf |