ChEBI194904 (108092) |
Formula | C8H10O2 |
MW | 138.17 |
InChIKey | IFNDEOYXGHGERA-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 20 |
Number_Heavy_Atoms | 10 |
Number_Rings | 1 |
Number_Bonds | 20 |
Rotat_Bonds | 2 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.45 |
logP | 1.7092 |
PSA | 29.46 |
MR | 39.923 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -63.50005 |
PM7_Total_Energy_ev | -1707.78108 |
PM7_Electronic_Energy_ev | -8309.96478 |
PM7_Dipole_Debye | 1.7769 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.483 |
PM7_LUMO_Energy_ev | 0.095 |
PM7_COSMO_Area_square_ang | 176.66 |
PM7_COSMO_Volue_cubic_ang | 172.99 |
PM7_Electron_Affinity_ev | -0.095 |
PM7_Ionization_Energy_ev | 8.483 |
PM7_Energy_Gap_ev | 8.578 |
PM7_Global_Hardness_ev | 4.289 |
PM7_Global_Softness_ev | 0.23315458148752624 |
PM7_Chemical_Potential_ev | -4.194 |
PM7_Electronigativity_ev | 4.194 |
PM7_Back_Donation_Energy_ev | -1.07225 |
PM7_Electrophilicity_ev | 2.0505521100489625 |
OPENEYE_Name | 2-methoxy-5-methyl-phenol |
SMILES | c1cc(c(cc1C)O)OC |
Canonical_SMILES | COc1ccc(cc1O)C |
InChI | 1/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3 |
InChI_3D | 1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3 |
AuxInfo | 1/0/N:7,8,1,2,3,4,6,5,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s6;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.3886,3.3732,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.433,3.2604,0; |
Duplicates | ChEBI194904 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194904.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194904.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194904.sdf |