CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107840 (8386)

Formula C₁₀H₄F₄O₃

MW 248.14

InChIKey MVPUSEPONWSARE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 17

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 1.87

logP 2.6565

PSA 50.44

MR 49.467

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.77793

PM7_Total_Energy_ev -4030.4929

PM7_Electronic_Energy_ev -19885.2729

PM7_Dipole_Debye 2.06925

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.018

PM7_LUMO_Energy_ev -1.978

PM7_COSMO_Area_square_ang 220.59

PM7_COSMO_Volue_cubic_ang 232.68

PM7_Electron_Affinity_ev 1.978

PM7_Ionization_Energy_ev 10.018

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.998

PM7_Electronigativity_ev 5.998

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 4.474627363184079

OPENEYE_Name 6-fluoro-7-hydroxy-4-(trifluoromethyl)chromen-2-one

SMILES c1c2c(cc(c1F)O)oc(=O)cc2C(F)(F)F

Canonical_SMILES O=c1oc2cc(O)c(cc2c(c1)C(F)(F)F)F

InChI 1/C10H4F4O3/c11-6-1-4-5(10(12,13)14)2-9(16)17-8(4)3-7(6)15/h1-3,15H

InChI_3D 1S/C10H4F4O3/c11-6-1-4-5(10(12,13)14)2-9(16)17-8(4)3-7(6)15/h1-3,15H

AuxInfo 1/0/N:1,7,2,3,8,6,5,4,9,10,14,15,16,17,13,11,12/E:(12,13,14)/rA:21nCCCCCCCCCCOOOFFFFHHHH/rB:;d1;d2s3;s2;s1d5;;s3d7;s7;s8;d9;s4s9;s5;s6;s10;s10;s10;s1;s2;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;-.8653,-.5013,0;3.5978,-2.2559,0;1.5978,-2.2504,0;2.595,-3.2532,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-1.2998,1.2518,0;

Duplicates CHEMBL107840

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107840.sdf

Formula	C₁₀H₄F₄O₃
MW	248.14
InChIKey	MVPUSEPONWSARE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	17
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	1.87
logP	2.6565
PSA	50.44
MR	49.467
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.77793
PM7_Total_Energy_ev	-4030.4929
PM7_Electronic_Energy_ev	-19885.2729
PM7_Dipole_Debye	2.06925
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.018
PM7_LUMO_Energy_ev	-1.978
PM7_COSMO_Area_square_ang	220.59
PM7_COSMO_Volue_cubic_ang	232.68
PM7_Electron_Affinity_ev	1.978
PM7_Ionization_Energy_ev	10.018
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.998
PM7_Electronigativity_ev	5.998
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	4.474627363184079
OPENEYE_Name	6-fluoro-7-hydroxy-4-(trifluoromethyl)chromen-2-one
SMILES	c1c2c(cc(c1F)O)oc(=O)cc2C(F)(F)F
Canonical_SMILES	O=c1oc2cc(O)c(cc2c(c1)C(F)(F)F)F
InChI	1/C10H4F4O3/c11-6-1-4-5(10(12,13)14)2-9(16)17-8(4)3-7(6)15/h1-3,15H
InChI_3D	1S/C10H4F4O3/c11-6-1-4-5(10(12,13)14)2-9(16)17-8(4)3-7(6)15/h1-3,15H
AuxInfo	1/0/N:1,7,2,3,8,6,5,4,9,10,14,15,16,17,13,11,12/E:(12,13,14)/rA:21nCCCCCCCCCCOOOFFFFHHHH/rB:;d1;d2s3;s2;s1d5;;s3d7;s7;s8;d9;s4s9;s5;s6;s10;s10;s10;s1;s2;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;-.8653,-.5013,0;3.5978,-2.2559,0;1.5978,-2.2504,0;2.595,-3.2532,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-1.2998,1.2518,0;
Duplicates	CHEMBL107840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107840.sdf