| Formula | C6H2 |
| MW | 74.08 |
| InChIKey | MZHROOGPARRVHS-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 6 |
| 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 | 2.11 |
| logP | 0.2562 |
| PSA | 0 |
| MR | 25.442 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 169.85613 |
| PM7_Total_Energy_ev | -759.44132 |
| PM7_Electronic_Energy_ev | -2327.14318 |
| PM7_Dipole_Debye | 0.00313 |
| PM7_Point_Group | D*h |
| PM7_HOMO_Energy_ev | -10.145 |
| PM7_LUMO_Energy_ev | -0.323 |
| PM7_COSMO_Area_square_ang | 130.42 |
| PM7_COSMO_Volue_cubic_ang | 110.96 |
| PM7_Electron_Affinity_ev | 0.323 |
| PM7_Ionization_Energy_ev | 10.145 |
| PM7_Energy_Gap_ev | 9.822 |
| PM7_Global_Hardness_ev | 4.911 |
| PM7_Global_Softness_ev | 0.20362451639177356 |
| PM7_Chemical_Potential_ev | -5.234 |
| PM7_Electronigativity_ev | 5.234 |
| PM7_Back_Donation_Energy_ev | -1.22775 |
| PM7_Electrophilicity_ev | 2.7891219710853186 |
| OPENEYE_Name | hexa-1,3,5-triyne |
| SMILES | C#CC#CC#C |
| Canonical_SMILES | C#CC#CC#C |
| InChI | 1/C6H2/c1-3-5-6-4-2/h1-2H |
| InChI_3D | 1S/C6H2/c1-3-5-6-4-2/h1-2H |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:8nCCCCCCHH/rB:;t1;t2;s3;s4t5;s1;s2;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;-.5,0,0;5.5,0,0; |
| Duplicates | ChEBI9662 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9662.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9662.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9662.sdf |