CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195111 (108304)

Formula C₈H₇F₃O

MW 176.14

InChIKey TWQNSHZTQSLJEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.1977

PSA 20.23

MR 37.5718

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.50233

PM7_Total_Energy_ev -2769.71196

PM7_Electronic_Energy_ev -12427.84278

PM7_Dipole_Debye 3.88975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.175

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 179.63

PM7_COSMO_Volue_cubic_ang 184.62

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 10.175

PM7_Energy_Gap_ev 9.523

PM7_Global_Hardness_ev 4.7615

PM7_Global_Softness_ev 0.21001785151737898

PM7_Chemical_Potential_ev -5.4135

PM7_Electronigativity_ev 5.4135

PM7_Back_Donation_Energy_ev -1.190375

PM7_Electrophilicity_ev 3.077389714375722

OPENEYE_Name [2-(trifluoromethyl)phenyl]methanol

SMILES c1ccc(c(c1)CO)C(F)(F)F

Canonical_SMILES OCc1ccccc1C(F)(F)F

InChI 1/C8H7F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2

InChI_3D 1S/C8H7F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,10,11,12,9/E:(9,10,11)/rA:19nCCCCCCCCOFFFHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8;s8;s8;s1;s2;s3;s4;s7;s7;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;3.2531,2.8707,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.6343,1.9395,0;3.2546,3.3707,0;

Duplicates ChEBI195111

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195111.sdf

Formula	C₈H₇F₃O
MW	176.14
InChIKey	TWQNSHZTQSLJEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.1977
PSA	20.23
MR	37.5718
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.50233
PM7_Total_Energy_ev	-2769.71196
PM7_Electronic_Energy_ev	-12427.84278
PM7_Dipole_Debye	3.88975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.175
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	179.63
PM7_COSMO_Volue_cubic_ang	184.62
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	10.175
PM7_Energy_Gap_ev	9.523
PM7_Global_Hardness_ev	4.7615
PM7_Global_Softness_ev	0.21001785151737898
PM7_Chemical_Potential_ev	-5.4135
PM7_Electronigativity_ev	5.4135
PM7_Back_Donation_Energy_ev	-1.190375
PM7_Electrophilicity_ev	3.077389714375722
OPENEYE_Name	[2-(trifluoromethyl)phenyl]methanol
SMILES	c1ccc(c(c1)CO)C(F)(F)F
Canonical_SMILES	OCc1ccccc1C(F)(F)F
InChI	1/C8H7F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2
InChI_3D	1S/C8H7F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,10,11,12,9/E:(9,10,11)/rA:19nCCCCCCCCOFFFHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8;s8;s8;s1;s2;s3;s4;s7;s7;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;3.2531,2.8707,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.6343,1.9395,0;3.2546,3.3707,0;
Duplicates	ChEBI195111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195111.sdf