DB03610 (3892) |
Formula | C7H5F3O |
MW | 162.12 |
InChIKey | BAYGVMXZJBFEMB-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 16 |
Number_Heavy_Atoms | 11 |
Number_Rings | 1 |
Number_Bonds | 16 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
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 | 1.98 |
logP | 2.411 |
PSA | 20.23 |
MR | 33.467 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -179.83541 |
PM7_Total_Energy_ev | -2620.13267 |
PM7_Electronic_Energy_ev | -10507.37803 |
PM7_Dipole_Debye | 3.29238 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -10.016 |
PM7_LUMO_Energy_ev | -0.668 |
PM7_COSMO_Area_square_ang | 168.97 |
PM7_COSMO_Volue_cubic_ang | 166.92 |
PM7_Electron_Affinity_ev | 0.668 |
PM7_Ionization_Energy_ev | 10.016 |
PM7_Energy_Gap_ev | 9.348 |
PM7_Global_Hardness_ev | 4.674 |
PM7_Global_Softness_ev | 0.2139495079161318 |
PM7_Chemical_Potential_ev | -5.342 |
PM7_Electronigativity_ev | 5.342 |
PM7_Back_Donation_Energy_ev | -1.1685 |
PM7_Electrophilicity_ev | 3.052734702610184 |
OPENEYE_Name | 4-(trifluoromethyl)phenol |
SMILES | c1cc(ccc1C(F)(F)F)O |
Canonical_SMILES | FC(c1ccc(cc1)O)(F)F |
InChI | 1/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H |
InChI_3D | 1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H |
AuxInfo | 1/0/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; |
Duplicates | DB03610 |
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 |