| Formula | C2H4 |
| MW | 28.05 |
| InChIKey | VGGSQFUCUMXWEO-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| 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 | 1.25 |
| logP | 0.8022 |
| PSA | 0 |
| MR | 11.254 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 14.64741 |
| PM7_Total_Energy_ev | -298.88354 |
| PM7_Electronic_Energy_ev | -738.64243 |
| PM7_Dipole_Debye | 0.00114 |
| PM7_Point_Group | D2h |
| PM7_HOMO_Energy_ev | -10.711 |
| PM7_LUMO_Energy_ev | 0.991 |
| PM7_COSMO_Area_square_ang | 71.38 |
| PM7_COSMO_Volue_cubic_ang | 53.11 |
| PM7_Electron_Affinity_ev | -0.991 |
| PM7_Ionization_Energy_ev | 10.711 |
| PM7_Energy_Gap_ev | 11.702 |
| PM7_Global_Hardness_ev | 5.851 |
| PM7_Global_Softness_ev | 0.17091095539224063 |
| PM7_Chemical_Potential_ev | -4.86 |
| PM7_Electronigativity_ev | 4.86 |
| PM7_Back_Donation_Energy_ev | -1.46275 |
| PM7_Electrophilicity_ev | 2.0184242009912836 |
| OPENEYE_Name | ethylene |
| SMILES | C=C |
| Canonical_SMILES | C=C |
| InChI | 1/C2H4/c1-2/h1-2H2 |
| InChI_3D | 1S/C2H4/c1-2/h1-2H2 |
| AuxInfo | 1/0/N:1,2/E:(1,2)/rA:6nCCHHHH/rB:d1;s1;s1;s2;s2;/rC:;1,0,0;-.25,-.433,0;-.25,.433,0;1.25,.433,0;1.25,-.433,0; |
| Duplicates | ChEBI18153 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18153.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18153.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18153.sdf |