| Formula | CH3O |
| MW | 31.03 |
| InChIKey | NBTOZLQBSIZIKS-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.15 |
| logP | -0.3915 |
| PSA | 20.23 |
| MR | 8.0828 |
| ABS | 0.85 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -29.27929 |
| PM7_Total_Energy_ev | -457.87264 |
| PM7_Electronic_Energy_ev | -930.90417 |
| PM7_Dipole_Debye | 3.31575 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -1.755 |
| PM7_LUMO_Energy_ev | 11.997 |
| PM7_COSMO_Area_square_ang | 62.91 |
| PM7_COSMO_Volue_cubic_ang | 44.51 |
| PM7_Electron_Affinity_ev | -11.997 |
| PM7_Ionization_Energy_ev | 1.755 |
| PM7_Energy_Gap_ev | 13.752 |
| PM7_Global_Hardness_ev | 6.876 |
| PM7_Global_Softness_ev | 0.14543339150668994 |
| PM7_Chemical_Potential_ev | 5.121 |
| PM7_Electronigativity_ev | -5.121 |
| PM7_Back_Donation_Energy_ev | -1.719 |
| PM7_Electrophilicity_ev | 1.9069692408376964 |
| OPENEYE_Name | methanolate |
| SMILES | C[O-] |
| Canonical_SMILES | CO |
| InChI | 1/CH3O/c1-2/h1H3/q-1 |
| InChI_3D | 1S/CH4O/c1-2/h2H,1H3 |
| AuxInfo | 1/0/N:1,2/CRV:2-1/rA:5nCO-HHH/rB:s1;s1;s1;s1;/rC:;0,1,0;.5,0,0;0,-.5,0;-.5,0,0; |
| Duplicates | ChEBI32772_s0;ChEBI52090 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32772_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32772_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32772_s0.sdf |