| ChEBI1269 (308) |
| Formula | C11H14O |
| MW | 162.23 |
| InChIKey | GLOBOHBQKQLVIS-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 26 |
| Number_Heavy_Atoms | 12 |
| Number_Rings | 1 |
| Number_Bonds | 26 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.26 |
| logP | 2.9009 |
| PSA | 20.23 |
| MR | 52.185 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -28.56566 |
| PM7_Total_Energy_ev | -1835.31478 |
| PM7_Electronic_Energy_ev | -10343.9605 |
| PM7_Dipole_Debye | 0.66648 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.018 |
| PM7_LUMO_Energy_ev | 0.138 |
| PM7_COSMO_Area_square_ang | 215.01 |
| PM7_COSMO_Volue_cubic_ang | 223.56 |
| PM7_Electron_Affinity_ev | -0.138 |
| PM7_Ionization_Energy_ev | 9.018 |
| PM7_Energy_Gap_ev | 9.156 |
| PM7_Global_Hardness_ev | 4.578 |
| PM7_Global_Softness_ev | 0.218435998252512 |
| PM7_Chemical_Potential_ev | -4.44 |
| PM7_Electronigativity_ev | 4.44 |
| PM7_Back_Donation_Energy_ev | -1.1445 |
| PM7_Electrophilicity_ev | 2.1530799475753604 |
| OPENEYE_Name | 2-(3-methylbut-2-enyl)phenol |
| SMILES | c1ccc(c(c1)CC=C(C)C)O |
| Canonical_SMILES | CC(=CCc1ccccc1O)C |
| InChI | 1/C11H14O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-7,12H,8H2,1-2H3 |
| InChI_3D | 1S/C11H14O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-7,12H,8H2,1-2H3 |
| AuxInfo | 1/0/N:9,10,1,2,3,4,7,11,8,5,6,12/E:(1,2)/rA:26nCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s8;s5s7;s6;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0; |
| Duplicates | ChEBI1269 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1269.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1269.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1269.sdf |