CompChem-Database: details for selected entry

DB03610 (3892)

FormulaC7H5F3O
MW162.12
InChIKeyBAYGVMXZJBFEMB-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms16
Number_Heavy_Atoms11
Number_Rings1
Number_Bonds16
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms1
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors0
Lipinski_HB_Donors1
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP1.98
logP2.411
PSA20.23
MR33.467
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-179.83541
PM7_Total_Energy_ev-2620.13267
PM7_Electronic_Energy_ev-10507.37803
PM7_Dipole_Debye3.29238
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-10.016
PM7_LUMO_Energy_ev-0.668
PM7_COSMO_Area_square_ang168.97
PM7_COSMO_Volue_cubic_ang166.92
PM7_Electron_Affinity_ev0.668
PM7_Ionization_Energy_ev10.016
PM7_Energy_Gap_ev9.348
PM7_Global_Hardness_ev4.674
PM7_Global_Softness_ev0.2139495079161318
PM7_Chemical_Potential_ev-5.342
PM7_Electronigativity_ev5.342
PM7_Back_Donation_Energy_ev-1.1685
PM7_Electrophilicity_ev3.052734702610184
OPENEYE_Name4-(trifluoromethyl)phenol
SMILESc1cc(ccc1C(F)(F)F)O
Canonical_SMILESFC(c1ccc(cc1)O)(F)F
InChI1/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
InChI_3D1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
AuxInfo1/0/N:1,2,3,4,5,6,7,9,10,11,8/E:(1,2)(3,4)(8,9,10)/rA:16nCCCCCCCOFFFHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;s7;s7;s1;s2;s3;s4;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
DuplicatesDB03610
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03610.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03610.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03610.sdf