CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195150 (108347)

Formula C₈H₇F₃O₂

MW 192.14

InChIKey ZLSOZAOCYJDPKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.0775

PSA 29.46

MR 39.2528

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.75511

PM7_Total_Energy_ev -3064.92764

PM7_Electronic_Energy_ev -13707.54353

PM7_Dipole_Debye 3.34086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 198.08

PM7_COSMO_Volue_cubic_ang 198.55

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 9.402

PM7_Global_Hardness_ev 4.701

PM7_Global_Softness_ev 0.21272069772388855

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -1.17525

PM7_Electrophilicity_ev 2.6462607955754094

OPENEYE_Name [4-(trifluoromethoxy)phenyl]methanol

SMILES c1cc(ccc1CO)OC(F)(F)F

Canonical_SMILES OCc1ccc(cc1)OC(F)(F)F

InChI 1/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2

InChI_3D 1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,11,12,13,9,10/E:(1,2)(3,4)(9,10,11)/rA:20nCCCCCCCCOOFFFHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s6s8;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;0,-1,0;-.866,4.2604,0;0,-2,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI195150

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195150.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195150.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195150.sdf

Formula	C₈H₇F₃O₂
MW	192.14
InChIKey	ZLSOZAOCYJDPKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.0775
PSA	29.46
MR	39.2528
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.75511
PM7_Total_Energy_ev	-3064.92764
PM7_Electronic_Energy_ev	-13707.54353
PM7_Dipole_Debye	3.34086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	198.08
PM7_COSMO_Volue_cubic_ang	198.55
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	9.402
PM7_Global_Hardness_ev	4.701
PM7_Global_Softness_ev	0.21272069772388855
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-1.17525
PM7_Electrophilicity_ev	2.6462607955754094
OPENEYE_Name	[4-(trifluoromethoxy)phenyl]methanol
SMILES	c1cc(ccc1CO)OC(F)(F)F
Canonical_SMILES	OCc1ccc(cc1)OC(F)(F)F
InChI	1/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
InChI_3D	1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,11,12,13,9,10/E:(1,2)(3,4)(9,10,11)/rA:20nCCCCCCCCOOFFFHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s6s8;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;0,-1,0;-.866,4.2604,0;0,-2,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI195150
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195150.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195150.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195150.sdf