| Formula | C2H5NO |
| MW | 59.07 |
| InChIKey | LYIIBVSRGJSHAV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.95 |
| logP | -0.1557 |
| PSA | 43.09 |
| MR | 14.6354 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -29.33767 |
| PM7_Total_Energy_ev | -794.2086 |
| PM7_Electronic_Energy_ev | -2368.96432 |
| PM7_Dipole_Debye | 2.36707 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.909 |
| PM7_LUMO_Energy_ev | 0.093 |
| PM7_COSMO_Area_square_ang | 94.88 |
| PM7_COSMO_Volue_cubic_ang | 78.79 |
| PM7_Electron_Affinity_ev | -0.093 |
| PM7_Ionization_Energy_ev | 9.909 |
| PM7_Energy_Gap_ev | 10.002 |
| PM7_Global_Hardness_ev | 5.001 |
| PM7_Global_Softness_ev | 0.19996000799840033 |
| PM7_Chemical_Potential_ev | -4.908 |
| PM7_Electronigativity_ev | 4.908 |
| PM7_Back_Donation_Energy_ev | -1.25025 |
| PM7_Electrophilicity_ev | 2.408364727054589 |
| OPENEYE_Name | 2-aminoacetaldehyde |
| SMILES | C(=O)CN |
| Canonical_SMILES | NCC=O |
| InChI | 1/C2H5NO/c3-1-2-4/h2H,1,3H2 |
| InChI_3D | 1S/C2H5NO/c3-1-2-4/h2H,1,3H2 |
| AuxInfo | 1/0/N:2,1,3,4/rA:9nCCNOHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0; |
| Duplicates | ChEBI17628_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17628_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17628_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17628_p0.sdf |