| Formula | C2H7NO |
| MW | 61.08 |
| InChIKey | HZAXFHJVJLSVMW-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 11 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 10 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.44 |
| logP | -0.3623 |
| PSA | 46.25 |
| MR | 15.5972 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -43.96057 |
| PM7_Total_Energy_ev | -821.49372 |
| PM7_Electronic_Energy_ev | -2632.73872 |
| PM7_Dipole_Debye | 1.55072 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.783 |
| PM7_LUMO_Energy_ev | 2.543 |
| PM7_COSMO_Area_square_ang | 103.05 |
| PM7_COSMO_Volue_cubic_ang | 85.17 |
| PM7_Electron_Affinity_ev | -2.543 |
| PM7_Ionization_Energy_ev | 9.783 |
| PM7_Energy_Gap_ev | 12.326 |
| PM7_Global_Hardness_ev | 6.163 |
| PM7_Global_Softness_ev | 0.1622586402725945 |
| PM7_Chemical_Potential_ev | -3.62 |
| PM7_Electronigativity_ev | 3.62 |
| PM7_Back_Donation_Energy_ev | -1.54075 |
| PM7_Electrophilicity_ev | 1.0631510627940939 |
| OPENEYE_Name | 2-aminoethanol |
| SMILES | C(CO)N |
| Canonical_SMILES | NCCO |
| InChI | 1/C2H7NO/c3-1-2-4/h4H,1-3H2 |
| InChI_3D | 1S/C2H7NO/c3-1-2-4/h4H,1-3H2 |
| AuxInfo | 1/0/N:1,2,3,4/rA:11nCCNOHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;/rC:;1,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;2.25,.433,0; |
| Duplicates | DB03994_p0;DB06689_m2_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03994_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03994_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03994_p0.sdf |