CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106402 (6741)

Formula C₁₃H₉FO₂

MW 216.21

InChIKey SJIIGBFXZWSXJP-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

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 2.96

logP 3.1909

PSA 37.3

MR 58.7953

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.00534

PM7_Total_Energy_ev -2774.40215

PM7_Electronic_Energy_ev -14766.2433

PM7_Dipole_Debye 1.70834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 237.45

PM7_COSMO_Volue_cubic_ang 248.02

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -5.485

PM7_Electronigativity_ev 5.485

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 3.4383114285714287

OPENEYE_Name 4-(3-fluorophenyl)benzoic acid

SMILES c1cc(cc(c1)F)c2ccc(cc2)C(=O)O

Canonical_SMILES Fc1cccc(c1)c1ccc(cc1)C(=O)O

InChI 1/C13H9FO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)/f/h15H

InChI_3D 1S/C13H9FO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,9,11,10,12,13,16,14,15/E:(4,5)(6,7)(15,16)/F:1,2,7,3,4,5,6,8,9,11,10,12,13,16,15,14/E:(4,5)(6,7)/rA:25nCCCCCCCCCCCCCOOFHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;s11;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;4.3377,-1.5127,0;4.3362,-2.5127,0;5.2044,-1.014,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6371,-1.2646,0;

Duplicates CHEMBL106402

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106402.sdf

Formula	C₁₃H₉FO₂
MW	216.21
InChIKey	SJIIGBFXZWSXJP-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
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	2.96
logP	3.1909
PSA	37.3
MR	58.7953
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.00534
PM7_Total_Energy_ev	-2774.40215
PM7_Electronic_Energy_ev	-14766.2433
PM7_Dipole_Debye	1.70834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	237.45
PM7_COSMO_Volue_cubic_ang	248.02
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-5.485
PM7_Electronigativity_ev	5.485
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	3.4383114285714287
OPENEYE_Name	4-(3-fluorophenyl)benzoic acid
SMILES	c1cc(cc(c1)F)c2ccc(cc2)C(=O)O
Canonical_SMILES	Fc1cccc(c1)c1ccc(cc1)C(=O)O
InChI	1/C13H9FO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)/f/h15H
InChI_3D	1S/C13H9FO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,9,11,10,12,13,16,14,15/E:(4,5)(6,7)(15,16)/F:1,2,7,3,4,5,6,8,9,11,10,12,13,16,15,14/E:(4,5)(6,7)/rA:25nCCCCCCCCCCCCCOOFHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;s11;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;4.3377,-1.5127,0;4.3362,-2.5127,0;5.2044,-1.014,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6371,-1.2646,0;
Duplicates	CHEMBL106402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106402.sdf