CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07108 (6472)

Formula C₁₃H₉FO₂

MW 216.21

InChIKey LXWNTLBMNCXRQN-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 -87.2231

PM7_Total_Energy_ev -2774.41225

PM7_Electronic_Energy_ev -14704.40189

PM7_Dipole_Debye 1.31524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 237.44

PM7_COSMO_Volue_cubic_ang 248.25

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -5.413

PM7_Electronigativity_ev 5.413

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 3.3671074465640083

OPENEYE_Name 4-(4-fluorophenyl)benzoic acid

SMILES c1cc(ccc1c2ccc(cc2)F)C(=O)O

Canonical_SMILES Fc1ccc(cc1)c1ccc(cc1)C(=O)O

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

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

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,16,14,15/E:(1,2)(3,4)(5,6)(7,8)(15,16)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,16,15,14/E:(1,2)(3,4)(5,6)(7,8)/rA:25nCCCCCCCCCCCCCOOFHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.866,4.0104,0;

Duplicates DB07108

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07108.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07108.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07108.sdf

Formula	C₁₃H₉FO₂
MW	216.21
InChIKey	LXWNTLBMNCXRQN-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	-87.2231
PM7_Total_Energy_ev	-2774.41225
PM7_Electronic_Energy_ev	-14704.40189
PM7_Dipole_Debye	1.31524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	237.44
PM7_COSMO_Volue_cubic_ang	248.25
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-5.413
PM7_Electronigativity_ev	5.413
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	3.3671074465640083
OPENEYE_Name	4-(4-fluorophenyl)benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2)F)C(=O)O
Canonical_SMILES	Fc1ccc(cc1)c1ccc(cc1)C(=O)O
InChI	1/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)/f/h15H
InChI_3D	1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,16,14,15/E:(1,2)(3,4)(5,6)(7,8)(15,16)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,16,15,14/E:(1,2)(3,4)(5,6)(7,8)/rA:25nCCCCCCCCCCCCCOOFHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;0,-4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.866,4.0104,0;
Duplicates	DB07108
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07108.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07108.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07108.sdf