CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195143 (108339)

Formula C₉H₇F₃O₃

MW 220.15

InChIKey ZMTIBXQPXBUWPQ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.2123

PSA 46.53

MR 44.6698

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.90679

PM7_Total_Energy_ev -3483.64373

PM7_Electronic_Energy_ev -16468.77206

PM7_Dipole_Debye 2.84177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 220.36

PM7_COSMO_Volue_cubic_ang 226.35

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 9.346

PM7_Global_Hardness_ev 4.673

PM7_Global_Softness_ev 0.2139952921035737

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.16825

PM7_Electrophilicity_ev 2.760137063984592

OPENEYE_Name 2-[4-(trifluoromethoxy)phenyl]acetic acid

SMILES c1cc(ccc1CC(=O)O)OC(F)(F)F

Canonical_SMILES OC(=O)Cc1ccc(cc1)OC(F)(F)F

InChI 1/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,13,14,15,10,11,12/E:(1,2)(3,4)(10,11,12)(13,14)/F:1,2,3,4,8,5,6,7,9,13,14,15,11,10,12/E:(1,2)(3,4)(10,11,12)/rA:22nCCCCCCCCCOOOFFFHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;;d7;s7;s6s9;s9;s9;s9;s1;s2;s3;s4;s8;s8;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;-.866,4.2604,0;-.866,-2.5,0;.866,-2.5,0;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;.866,-3,0;

Duplicates ChEBI195143

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195143.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195143.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195143.sdf

Formula	C₉H₇F₃O₃
MW	220.15
InChIKey	ZMTIBXQPXBUWPQ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.2123
PSA	46.53
MR	44.6698
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.90679
PM7_Total_Energy_ev	-3483.64373
PM7_Electronic_Energy_ev	-16468.77206
PM7_Dipole_Debye	2.84177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	220.36
PM7_COSMO_Volue_cubic_ang	226.35
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	9.346
PM7_Global_Hardness_ev	4.673
PM7_Global_Softness_ev	0.2139952921035737
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.16825
PM7_Electrophilicity_ev	2.760137063984592
OPENEYE_Name	2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILES	c1cc(ccc1CC(=O)O)OC(F)(F)F
Canonical_SMILES	OC(=O)Cc1ccc(cc1)OC(F)(F)F
InChI	1/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,13,14,15,10,11,12/E:(1,2)(3,4)(10,11,12)(13,14)/F:1,2,3,4,8,5,6,7,9,13,14,15,11,10,12/E:(1,2)(3,4)(10,11,12)/rA:22nCCCCCCCCCOOOFFFHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;;d7;s7;s6s9;s9;s9;s9;s1;s2;s3;s4;s8;s8;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;-.866,4.2604,0;-.866,-2.5,0;.866,-2.5,0;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;.866,-3,0;
Duplicates	ChEBI195143
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195143.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195143.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195143.sdf