CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195128 (108324)

Formula C₇H₅F₃O

MW 162.12

InChIKey UGEJOEBBMPOJMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -178.21054

PM7_Total_Energy_ev -2620.0607

PM7_Electronic_Energy_ev -10562.29536

PM7_Dipole_Debye 1.97198

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.866

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 168.38

PM7_COSMO_Volue_cubic_ang 166

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 9.866

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -5.38

PM7_Electronigativity_ev 5.38

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 3.226081141328578

OPENEYE_Name 3-(trifluoromethyl)phenol

SMILES c1cc(cc(c1)O)C(F)(F)F

Canonical_SMILES Oc1cccc(c1)C(F)(F)F

InChI 1/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H

InChI_3D 1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,11,8/E:(8,9,10)/rA:16nCCCCCCCOFFFHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s7;s7;s1;s2;s3;s4;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI195128

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195128.sdf

Formula	C₇H₅F₃O
MW	162.12
InChIKey	UGEJOEBBMPOJMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-178.21054
PM7_Total_Energy_ev	-2620.0607
PM7_Electronic_Energy_ev	-10562.29536
PM7_Dipole_Debye	1.97198
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.866
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	168.38
PM7_COSMO_Volue_cubic_ang	166
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	9.866
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-5.38
PM7_Electronigativity_ev	5.38
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	3.226081141328578
OPENEYE_Name	3-(trifluoromethyl)phenol
SMILES	c1cc(cc(c1)O)C(F)(F)F
Canonical_SMILES	Oc1cccc(c1)C(F)(F)F
InChI	1/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
InChI_3D	1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,11,8/E:(8,9,10)/rA:16nCCCCCCCOFFFHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s7;s7;s1;s2;s3;s4;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI195128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195128.sdf