CompChem-Database: details for selected entry

ChEBI194904 (108092)

FormulaC8H10O2
MW138.17
InChIKeyIFNDEOYXGHGERA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms20
Number_Heavy_Atoms10
Number_Rings1
Number_Bonds20
Rotat_Bonds2
Unbranched_Chain2
Chiral_Centers0
ONatoms2
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors0
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP1.45
logP1.7092
PSA29.46
MR39.923
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-63.50005
PM7_Total_Energy_ev-1707.78108
PM7_Electronic_Energy_ev-8309.96478
PM7_Dipole_Debye1.7769
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.483
PM7_LUMO_Energy_ev0.095
PM7_COSMO_Area_square_ang176.66
PM7_COSMO_Volue_cubic_ang172.99
PM7_Electron_Affinity_ev-0.095
PM7_Ionization_Energy_ev8.483
PM7_Energy_Gap_ev8.578
PM7_Global_Hardness_ev4.289
PM7_Global_Softness_ev0.23315458148752624
PM7_Chemical_Potential_ev-4.194
PM7_Electronigativity_ev4.194
PM7_Back_Donation_Energy_ev-1.07225
PM7_Electrophilicity_ev2.0505521100489625
OPENEYE_Name2-methoxy-5-methyl-phenol
SMILESc1cc(c(cc1C)O)OC
Canonical_SMILESCOc1ccc(cc1O)C
InChI1/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3
InChI_3D1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3
AuxInfo1/0/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;
DuplicatesChEBI194904
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