| Formula | C2H6 |
| MW | 30.07 |
| InChIKey | OTMSDBZUPAUEDD-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| 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 | 1.35 |
| logP | 1.0262 |
| PSA | 0 |
| MR | 11.728 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -17.93146 |
| PM7_Total_Energy_ev | -326.9546 |
| PM7_Electronic_Energy_ev | -939.29938 |
| PM7_Dipole_Debye | 0.00034 |
| PM7_Point_Group | D3d |
| PM7_HOMO_Energy_ev | -11.973 |
| PM7_LUMO_Energy_ev | 4.515 |
| PM7_COSMO_Area_square_ang | 75.79 |
| PM7_COSMO_Volue_cubic_ang | 57.26 |
| PM7_Electron_Affinity_ev | -4.515 |
| PM7_Ionization_Energy_ev | 11.973 |
| PM7_Energy_Gap_ev | 16.488 |
| PM7_Global_Hardness_ev | 8.244 |
| PM7_Global_Softness_ev | 0.121300339640951 |
| PM7_Chemical_Potential_ev | -3.729 |
| PM7_Electronigativity_ev | 3.729 |
| PM7_Back_Donation_Energy_ev | -2.061 |
| PM7_Electrophilicity_ev | 0.8433673580786026 |
| OPENEYE_Name | ethane |
| SMILES | CC |
| Canonical_SMILES | CC |
| InChI | 1/C2H6/c1-2/h1-2H3 |
| InChI_3D | 1S/C2H6/c1-2/h1-2H3 |
| AuxInfo | 1/0/N:1,2/E:(1,2)/rA:8nCCHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;.5,1,0; |
| Duplicates | ChEBI42266 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42266.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42266.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42266.sdf |