| Formula | C3H4O |
| MW | 56.06 |
| InChIKey | TVDSBUOJIPERQY-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.15 |
| logP | -0.3881 |
| PSA | 20.23 |
| MR | 15.8588 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 14.75909 |
| PM7_Total_Energy_ev | -716.00625 |
| PM7_Electronic_Energy_ev | -2003.23623 |
| PM7_Dipole_Debye | 2.17832 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.601 |
| PM7_LUMO_Energy_ev | 1.213 |
| PM7_COSMO_Area_square_ang | 98.9 |
| PM7_COSMO_Volue_cubic_ang | 79.85 |
| PM7_Electron_Affinity_ev | -1.213 |
| PM7_Ionization_Energy_ev | 10.601 |
| PM7_Energy_Gap_ev | 11.814 |
| PM7_Global_Hardness_ev | 5.907 |
| PM7_Global_Softness_ev | 0.16929067208396817 |
| PM7_Chemical_Potential_ev | -4.694 |
| PM7_Electronigativity_ev | 4.694 |
| PM7_Back_Donation_Energy_ev | -1.47675 |
| PM7_Electrophilicity_ev | 1.865044523446758 |
| OPENEYE_Name | prop-2-yn-1-ol |
| SMILES | C#CCO |
| Canonical_SMILES | OCC#C |
| InChI | 1/C3H4O/c1-2-3-4/h1,4H,3H2 |
| InChI_3D | 1S/C3H4O/c1-2-3-4/h1,4H,3H2 |
| AuxInfo | 1/0/N:1,2,3,4/rA:8nCCCOHHHH/rB:t1;s2;s3;s1;s3;s3;s4;/rC:;1,0,0;2,0,0;3,0,0;-.5,0,0;2,.5,0;2,-.5,0;3.25,.433,0; |
| Duplicates | ChEBI28905 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28905.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28905.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28905.sdf |