CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07753 (7235)

Formula C₁₃H₈F₂O₂

MW 234.2

InChIKey VCEFNMHMLWBFNV-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 3.1

logP 3.33

PSA 37.3

MR 58.7533

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.80561

PM7_Total_Energy_ev -3226.56657

PM7_Electronic_Energy_ev -16690.2843

PM7_Dipole_Debye 1.21061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.121

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 245.35

PM7_COSMO_Volue_cubic_ang 256.89

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 10.121

PM7_Energy_Gap_ev 8.801

PM7_Global_Hardness_ev 4.4005

PM7_Global_Softness_ev 0.22724690376093626

PM7_Chemical_Potential_ev -5.7205

PM7_Electronigativity_ev 5.7205

PM7_Back_Donation_Energy_ev -1.100125

PM7_Electrophilicity_ev 3.7182275025565277

OPENEYE_Name 4-(3,5-difluorophenyl)benzoic acid

SMILES c1cc(ccc1c2cc(cc(c2)F)F)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cc(F)cc(c1)F

InChI 1/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)/f/h16H

InChI_3D 1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,16,17,14,15/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17)/F:1,2,3,4,5,6,7,8,10,9,11,12,13,16,17,15,14/E:(1,2)(3,4)(5,6)(11,12)(14,15)/rA:25nCCCCCCCCCCCCCOOFFHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;d6s7;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;-.866,4.0104,0;

Duplicates DB07753

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07753.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07753.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07753.sdf

Formula	C₁₃H₈F₂O₂
MW	234.2
InChIKey	VCEFNMHMLWBFNV-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	3.1
logP	3.33
PSA	37.3
MR	58.7533
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.80561
PM7_Total_Energy_ev	-3226.56657
PM7_Electronic_Energy_ev	-16690.2843
PM7_Dipole_Debye	1.21061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.121
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	245.35
PM7_COSMO_Volue_cubic_ang	256.89
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	10.121
PM7_Energy_Gap_ev	8.801
PM7_Global_Hardness_ev	4.4005
PM7_Global_Softness_ev	0.22724690376093626
PM7_Chemical_Potential_ev	-5.7205
PM7_Electronigativity_ev	5.7205
PM7_Back_Donation_Energy_ev	-1.100125
PM7_Electrophilicity_ev	3.7182275025565277
OPENEYE_Name	4-(3,5-difluorophenyl)benzoic acid
SMILES	c1cc(ccc1c2cc(cc(c2)F)F)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cc(F)cc(c1)F
InChI	1/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)/f/h16H
InChI_3D	1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13,16,17,14,15/E:(1,2)(3,4)(5,6)(11,12)(14,15)(16,17)/F:1,2,3,4,5,6,7,8,10,9,11,12,13,16,17,15,14/E:(1,2)(3,4)(5,6)(11,12)(14,15)/rA:25nCCCCCCCCCCCCCOOFFHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;d6s7;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;-.866,4.0104,0;
Duplicates	DB07753
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07753.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07753.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07753.sdf