| Formula | CHNO |
| MW | 43.03 |
| InChIKey | OTXBWGUYZNKPMG-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.59 |
| logP | 0.06468 |
| PSA | 44.02 |
| MR | 8.4565 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 49.42982 |
| PM7_Total_Energy_ev | -614.38009 |
| PM7_Electronic_Energy_ev | -1292.6012 |
| PM7_Dipole_Debye | 2.06764 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.052 |
| PM7_LUMO_Energy_ev | -0.137 |
| PM7_COSMO_Area_square_ang | 76.03 |
| PM7_COSMO_Volue_cubic_ang | 56.08 |
| PM7_Electron_Affinity_ev | 0.137 |
| PM7_Ionization_Energy_ev | 11.052 |
| PM7_Energy_Gap_ev | 10.915 |
| PM7_Global_Hardness_ev | 5.4575 |
| PM7_Global_Softness_ev | 0.1832340815391663 |
| PM7_Chemical_Potential_ev | -5.5945 |
| PM7_Electronigativity_ev | 5.5945 |
| PM7_Back_Donation_Energy_ev | -1.364375 |
| PM7_Electrophilicity_ev | 2.867469560238204 |
| OPENEYE_Name | hydroxynitriliomethane |
| SMILES | [C-]#[N+]O |
| Canonical_SMILES | O[N]#C |
| InChI | 1/CHNO/c1-2-3/h3H |
| InChI_3D | 1S/CH2NO/c1-2-3/h1,3H |
| AuxInfo | 1/0/N:1,2,3/CRV:1-1,2+1/rA:4nC-N+OH/rB:t1;s2;s3;/rC:;1,0,0;2,0,0;2.25,.433,0; |
| Duplicates | ChEBI29813_t1;ChEBI29814_t0;ChEBI29814_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29813_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29813_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29813_t1.sdf |