| Formula | CH2O2 |
| MW | 46.03 |
| InChIKey | BDAGIHXWWSANSR-QEZKKOIZNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.82 |
| logP | 0.3367 |
| PSA | 37.3 |
| MR | 9.0818 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -78.72401 |
| PM7_Total_Energy_ev | -740.20048 |
| PM7_Electronic_Energy_ev | -1631.06431 |
| PM7_Dipole_Debye | 4.11787 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.096 |
| PM7_LUMO_Energy_ev | 0.571 |
| PM7_COSMO_Area_square_ang | 71.8 |
| PM7_COSMO_Volue_cubic_ang | 52.82 |
| PM7_Electron_Affinity_ev | -0.571 |
| PM7_Ionization_Energy_ev | 11.096 |
| PM7_Energy_Gap_ev | 11.667 |
| PM7_Global_Hardness_ev | 5.8335 |
| PM7_Global_Softness_ev | 0.17142367360932545 |
| PM7_Chemical_Potential_ev | -5.2625 |
| PM7_Electronigativity_ev | 5.2625 |
| PM7_Back_Donation_Energy_ev | -1.458375 |
| PM7_Electrophilicity_ev | 2.373695572983629 |
| OPENEYE_Name | formic acid |
| SMILES | C(=O)O |
| Canonical_SMILES | OC=O |
| InChI | 1/CH2O2/c2-1-3/h1H,(H,2,3)/f/h2H |
| InChI_3D | 1S/CH2O2/c2-1-3/h1H,(H,2,3) |
| AuxInfo | 1/1/N:1,2,3/E:(2,3)/F:1,3,2/rA:5nCOOHH/rB:d1;s1;s1;s3;/rC:;1,0,0;-.5,-.866,0;-.25,.433,0;-.25,-1.299,0; |
| Duplicates | DB01942 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01942.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01942.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01942.sdf |