| Formula | C2H6O |
| MW | 46.07 |
| InChIKey | LCGLNKUTAGEVQW-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.18 |
| logP | 0.2626 |
| PSA | 9.23 |
| MR | 12.813 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -43.89461 |
| PM7_Total_Energy_ev | -621.59067 |
| PM7_Electronic_Energy_ev | -1788.51566 |
| PM7_Dipole_Debye | 1.76542 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -9.937 |
| PM7_LUMO_Energy_ev | 2.413 |
| PM7_COSMO_Area_square_ang | 88.12 |
| PM7_COSMO_Volue_cubic_ang | 70 |
| PM7_Electron_Affinity_ev | -2.413 |
| PM7_Ionization_Energy_ev | 9.937 |
| PM7_Energy_Gap_ev | 12.35 |
| PM7_Global_Hardness_ev | 6.175 |
| PM7_Global_Softness_ev | 0.16194331983805668 |
| PM7_Chemical_Potential_ev | -3.762 |
| PM7_Electronigativity_ev | 3.762 |
| PM7_Back_Donation_Energy_ev | -1.54375 |
| PM7_Electrophilicity_ev | 1.1459630769230769 |
| OPENEYE_Name | methoxymethane |
| SMILES | COC |
| Canonical_SMILES | COC |
| InChI | 1/C2H6O/c1-3-2/h1-2H3 |
| InChI_3D | 1S/C2H6O/c1-3-2/h1-2H3 |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:9nCCOHHHHHH/rB:;s1s2;s1;s1;s1;s2;s2;s2;/rC:;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0; |
| Duplicates | ChEBI28887;ChEBI193135 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28887.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28887.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28887.sdf |