| Formula | CHO3 |
| MW | 61.02 |
| InChIKey | BVKZGUZCCUSVTD-XLCNKCPPNA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.44 |
| logP | 0.2224 |
| PSA | 57.53 |
| MR | 10.6536 |
| ABS | 0.85 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -144.13006 |
| PM7_Total_Energy_ev | -1023.22087 |
| PM7_Electronic_Energy_ev | -2436.91038 |
| PM7_Dipole_Debye | 4.29179 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -4.291 |
| PM7_LUMO_Energy_ev | 7.281 |
| PM7_COSMO_Area_square_ang | 80.42 |
| PM7_COSMO_Volue_cubic_ang | 61.56 |
| PM7_Electron_Affinity_ev | -7.281 |
| PM7_Ionization_Energy_ev | 4.291 |
| PM7_Energy_Gap_ev | 11.572 |
| PM7_Global_Hardness_ev | 5.786 |
| PM7_Global_Softness_ev | 0.17283097131005876 |
| PM7_Chemical_Potential_ev | 1.495 |
| PM7_Electronigativity_ev | -1.495 |
| PM7_Back_Donation_Energy_ev | -1.4465 |
| PM7_Electrophilicity_ev | 0.19314077082613204 |
| OPENEYE_Name | hydrogen carbonate |
| SMILES | C(=O)([O-])O |
| Canonical_SMILES | OC(=O)O |
| InChI | 1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1/fCHO3/h2H/q-1 |
| InChI_3D | 1S/CH2O3/c2-1(3)4/h(H2,2,3,4) |
| AuxInfo | 1/1/N:1,2,3,4/E:(2,3,4)/F:1,4,2,3/E:(3,4)/rA:5nCO-OOH/rB:s1;d1;s1;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.25,1.299,0; |
| Duplicates | DB01390_m2;DB11098_m2;DB13379_m2;DB15925_m1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01390_m2.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01390_m2.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01390_m2.sdf |