CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106976 (7410)

Formula C₁₃H₈ClFO₂

MW 250.66

InChIKey WAWQPHGUJGYFMZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.8443

PSA 37.3

MR 63.8053

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.45787

PM7_Total_Energy_ev -3027.86819

PM7_Electronic_Energy_ev -16333.98012

PM7_Dipole_Debye 1.38521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.92

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 255.64

PM7_COSMO_Volue_cubic_ang 270.46

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 9.92

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -5.5865

PM7_Electronigativity_ev 5.5865

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 3.6008979173877926

OPENEYE_Name 4-(3-chloro-4-fluoro-phenyl)benzoic acid

SMILES c1cc(ccc1c2ccc(c(c2)Cl)F)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1ccc(c(c1)Cl)F

InChI 1/C13H8ClFO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)/f/h16H

InChI_3D 1S/C13H8ClFO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)

AuxInfo 1/1/N:1,2,4,5,3,6,7,8,10,9,12,11,13,17,16,14,15/E:(1,2)(3,4)(16,17)/F:1,2,4,5,3,6,7,8,10,9,12,11,13,17,16,15,14/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCCCOOFClHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;s7d11;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-1.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-2.5013,0;-.8698,-1.5039,0;;0,-1,0;0,2.0104,0;-.0001,-3.0052,0;-.8743,-2.509,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;.0043,-4.0051,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-1.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-2.75,0;-1.3024,-1.2532,0;-.866,4.0104,0;

Duplicates CHEMBL106976

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106976.sdf

Formula	C₁₃H₈ClFO₂
MW	250.66
InChIKey	WAWQPHGUJGYFMZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.8443
PSA	37.3
MR	63.8053
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.45787
PM7_Total_Energy_ev	-3027.86819
PM7_Electronic_Energy_ev	-16333.98012
PM7_Dipole_Debye	1.38521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.92
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	255.64
PM7_COSMO_Volue_cubic_ang	270.46
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	9.92
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-5.5865
PM7_Electronigativity_ev	5.5865
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	3.6008979173877926
OPENEYE_Name	4-(3-chloro-4-fluoro-phenyl)benzoic acid
SMILES	c1cc(ccc1c2ccc(c(c2)Cl)F)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1ccc(c(c1)Cl)F
InChI	1/C13H8ClFO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)/f/h16H
InChI_3D	1S/C13H8ClFO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
AuxInfo	1/1/N:1,2,4,5,3,6,7,8,10,9,12,11,13,17,16,14,15/E:(1,2)(3,4)(16,17)/F:1,2,4,5,3,6,7,8,10,9,12,11,13,17,16,15,14/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCCCOOFClHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;s7d11;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-1.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-2.5013,0;-.8698,-1.5039,0;;0,-1,0;0,2.0104,0;-.0001,-3.0052,0;-.8743,-2.509,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;.0043,-4.0051,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-1.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-2.75,0;-1.3024,-1.2532,0;-.866,4.0104,0;
Duplicates	CHEMBL106976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106976.sdf