| DB13984 (11739) |
| Formula | C3H6 |
| MW | 42.08 |
| InChIKey | LVZWSLJZHVFIQJ-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 1 |
| Number_Bonds | 9 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| 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 | 1.52 |
| logP | 1.1703 |
| PSA | 0 |
| MR | 14.421 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 13.03284 |
| PM7_Total_Energy_ev | -448.7117 |
| PM7_Electronic_Energy_ev | -1443.3471 |
| PM7_Dipole_Debye | 0.00057 |
| PM7_Point_Group | D3h |
| PM7_HOMO_Energy_ev | -11.589 |
| PM7_LUMO_Energy_ev | 2.483 |
| PM7_COSMO_Area_square_ang | 88.38 |
| PM7_COSMO_Volue_cubic_ang | 70.7 |
| PM7_Electron_Affinity_ev | -2.483 |
| PM7_Ionization_Energy_ev | 11.589 |
| PM7_Energy_Gap_ev | 14.072 |
| PM7_Global_Hardness_ev | 7.036 |
| PM7_Global_Softness_ev | 0.14212620807276863 |
| PM7_Chemical_Potential_ev | -4.553 |
| PM7_Electronigativity_ev | 4.553 |
| PM7_Back_Donation_Energy_ev | -1.759 |
| PM7_Electrophilicity_ev | 1.4731245736213758 |
| OPENEYE_Name | cyclopropane |
| SMILES | C1CC1 |
| Canonical_SMILES | C1CC1 |
| InChI | 1/C3H6/c1-2-3-1/h1-3H2 |
| InChI_3D | 1S/C3H6/c1-2-3-1/h1-3H2 |
| AuxInfo | 1/0/N:1,2,3/E:(1,2,3)/rA:9nCCCHHHHHH/rB:s1;s1s2;s1;s1;s2;s2;s3;s3;/rC:;1,0,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.1169,1.1895,0;.8831,1.1895,0; |
| Duplicates | DB13984 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13984.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13984.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13984.sdf |