| Formula | C4H6O |
| MW | 70.09 |
| InChIKey | OTJZCIYGRUNXTP-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 11 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 10 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 5 |
| 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 | -0.07 |
| logP | 0.002 |
| PSA | 20.23 |
| MR | 20.6658 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 7.86881 |
| PM7_Total_Energy_ev | -866.05327 |
| PM7_Electronic_Energy_ev | -2879.72858 |
| PM7_Dipole_Debye | 2.31738 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.683 |
| PM7_LUMO_Energy_ev | 1.745 |
| PM7_COSMO_Area_square_ang | 117.92 |
| PM7_COSMO_Volue_cubic_ang | 102.07 |
| PM7_Electron_Affinity_ev | -1.745 |
| PM7_Ionization_Energy_ev | 10.683 |
| PM7_Energy_Gap_ev | 12.428 |
| PM7_Global_Hardness_ev | 6.214 |
| PM7_Global_Softness_ev | 0.160926939169617 |
| PM7_Chemical_Potential_ev | -4.469 |
| PM7_Electronigativity_ev | 4.469 |
| PM7_Back_Donation_Energy_ev | -1.5535 |
| PM7_Electrophilicity_ev | 1.6070132764724816 |
| OPENEYE_Name | but-3-yn-1-ol |
| SMILES | C#CCCO |
| Canonical_SMILES | OCCC#C |
| InChI | 1/C4H6O/c1-2-3-4-5/h1,5H,3-4H2 |
| InChI_3D | 1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2 |
| AuxInfo | 1/0/N:1,2,3,4,5/rA:11nCCCCOHHHHHH/rB:t1;s2;s3;s4;s1;s3;s3;s4;s4;s5;/rC:;1,0,0;2,0,0;3,0,0;4,0,0;-.5,0,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4.25,.433,0; |
| Duplicates | ChEBI27444 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27444.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27444.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27444.sdf |