CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104679 (4862)

Formula C₁₀H₅F₃O₃

MW 230.15

InChIKey CCKWMCUOHJAVOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

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 1.74

logP 2.5174

PSA 50.44

MR 49.509

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.75134

PM7_Total_Energy_ev -3578.49408

PM7_Electronic_Energy_ev -17718.48765

PM7_Dipole_Debye 4.68859

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.949

PM7_LUMO_Energy_ev -1.744

PM7_COSMO_Area_square_ang 213.63

PM7_COSMO_Volue_cubic_ang 224.29

PM7_Electron_Affinity_ev 1.744

PM7_Ionization_Energy_ev 9.949

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -5.8465

PM7_Electronigativity_ev 5.8465

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 4.165942992078001

OPENEYE_Name 7-hydroxy-4-(trifluoromethyl)chromen-2-one

SMILES c1cc(cc2c1c(cc(=O)o2)C(F)(F)F)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F

InChI 1/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H

InChI_3D 1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H

AuxInfo 1/0/N:2,1,3,7,6,4,8,5,9,10,14,15,16,13,11,12/E:(11,12,13)/rA:21nCCCCCCCCCCOOOFFFHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;s8;d9;s5s9;s6;s10;s10;s10;s1;s2;s3;s7;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5978,-2.2532,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;3.5978,-2.2559,0;1.5978,-2.2504,0;2.595,-3.2532,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-1.2998,1.2518,0;

Duplicates CHEMBL104679

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104679.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104679.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104679.sdf

Formula	C₁₀H₅F₃O₃
MW	230.15
InChIKey	CCKWMCUOHJAVOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
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	1.74
logP	2.5174
PSA	50.44
MR	49.509
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.75134
PM7_Total_Energy_ev	-3578.49408
PM7_Electronic_Energy_ev	-17718.48765
PM7_Dipole_Debye	4.68859
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.949
PM7_LUMO_Energy_ev	-1.744
PM7_COSMO_Area_square_ang	213.63
PM7_COSMO_Volue_cubic_ang	224.29
PM7_Electron_Affinity_ev	1.744
PM7_Ionization_Energy_ev	9.949
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-5.8465
PM7_Electronigativity_ev	5.8465
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	4.165942992078001
OPENEYE_Name	7-hydroxy-4-(trifluoromethyl)chromen-2-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C(F)(F)F)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F
InChI	1/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H
InChI_3D	1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H
AuxInfo	1/0/N:2,1,3,7,6,4,8,5,9,10,14,15,16,13,11,12/E:(11,12,13)/rA:21nCCCCCCCCCCOOOFFFHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;s8;d9;s5s9;s6;s10;s10;s10;s1;s2;s3;s7;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5978,-2.2532,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;3.5978,-2.2559,0;1.5978,-2.2504,0;2.595,-3.2532,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-1.2998,1.2518,0;
Duplicates	CHEMBL104679
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104679.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104679.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104679.sdf