| Formula | C4H6 |
| MW | 54.09 |
| InChIKey | KDKYADYSIPSCCQ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 10 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 9 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.33 |
| logP | 1.0296 |
| PSA | 0 |
| MR | 19.504 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 43.1343 |
| PM7_Total_Energy_ev | -571.01812 |
| PM7_Electronic_Energy_ev | -1881.72393 |
| PM7_Dipole_Debye | 0.92729 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.747 |
| PM7_LUMO_Energy_ev | 1.768 |
| PM7_COSMO_Area_square_ang | 107.48 |
| PM7_COSMO_Volue_cubic_ang | 90.39 |
| PM7_Electron_Affinity_ev | -1.768 |
| PM7_Ionization_Energy_ev | 10.747 |
| PM7_Energy_Gap_ev | 12.515 |
| PM7_Global_Hardness_ev | 6.2575 |
| PM7_Global_Softness_ev | 0.15980823012385137 |
| PM7_Chemical_Potential_ev | -4.4895 |
| PM7_Electronigativity_ev | 4.4895 |
| PM7_Back_Donation_Energy_ev | -1.564375 |
| PM7_Electrophilicity_ev | 1.6105162005593288 |
| OPENEYE_Name | but-1-yne |
| SMILES | C#CCC |
| Canonical_SMILES | CCC#C |
| InChI | 1/C4H6/c1-3-4-2/h1H,4H2,2H3 |
| InChI_3D | 1S/C4H6/c1-3-4-2/h1H,4H2,2H3 |
| AuxInfo | 1/0/N:1,3,2,4/rA:10nCCCCHHHHHH/rB:t1;;s2s3;s1;s3;s3;s3;s4;s4;/rC:;1,0,0;3,0,0;2,0,0;-.5,0,0;3,.5,0;3.5,0,0;3,-.5,0;2,.5,0;2,-.5,0; |
| Duplicates | ChEBI48087 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48087.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48087.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48087.sdf |