CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06935 (6263)

Formula C₁₃H₈F₂O₂

MW 234.2

InChIKey CWWIIKLXUPZDOG-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 -131.21834

PM7_Total_Energy_ev -3226.48836

PM7_Electronic_Energy_ev -17193.56786

PM7_Dipole_Debye 3.70347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 239.43

PM7_COSMO_Volue_cubic_ang 253.01

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -5.511

PM7_Electronigativity_ev 5.511

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 3.4909334482758623

OPENEYE_Name 4-(2,6-difluorophenyl)benzoic acid

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

Canonical_SMILES Fc1cccc(c1c1ccc(cc1)C(=O)O)F

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

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

AuxInfo 1/1/N:1,6,7,2,3,4,5,8,10,11,12,9,13,16,17,14,15/E:(2,3)(4,5)(6,7)(10,11)(14,15)(16,17)/F:1,6,7,2,3,4,5,8,10,11,12,9,13,16,17,15,14/E:(2,3)(4,5)(6,7)(10,11)(14,15)/rA:25nCCCCCCCCCCCCCOOFFHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s8;s4d5;s6d9;d7s9;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;.8675,.4975,0;0,2.0104,0;4.3465,3.4976,0;5.2111,2.9951,0;4.3495,4.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;2.6071,4.0002,0;3.9016,1.7425,0;0,-.5,0;-1.3012,1.7514,0;4.7832,4.7464,0;

Duplicates DB06935

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06935.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06935.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06935.sdf

Formula	C₁₃H₈F₂O₂
MW	234.2
InChIKey	CWWIIKLXUPZDOG-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	-131.21834
PM7_Total_Energy_ev	-3226.48836
PM7_Electronic_Energy_ev	-17193.56786
PM7_Dipole_Debye	3.70347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	239.43
PM7_COSMO_Volue_cubic_ang	253.01
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-5.511
PM7_Electronigativity_ev	5.511
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	3.4909334482758623
OPENEYE_Name	4-(2,6-difluorophenyl)benzoic acid
SMILES	c1cc(c(c(c1)F)c2ccc(cc2)C(=O)O)F
Canonical_SMILES	Fc1cccc(c1c1ccc(cc1)C(=O)O)F
InChI	1/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)/f/h16H
InChI_3D	1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)
AuxInfo	1/1/N:1,6,7,2,3,4,5,8,10,11,12,9,13,16,17,14,15/E:(2,3)(4,5)(6,7)(10,11)(14,15)(16,17)/F:1,6,7,2,3,4,5,8,10,11,12,9,13,16,17,15,14/E:(2,3)(4,5)(6,7)(10,11)(14,15)/rA:25nCCCCCCCCCCCCCOOFFHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s8;s4d5;s6d9;d7s9;s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:-.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;;-.8675,1.5027,0;1.735,2.0001,0;.8675,1.5027,0;3.479,3.0002,0;.8675,.4975,0;0,2.0104,0;4.3465,3.4976,0;5.2111,2.9951,0;4.3495,4.4976,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;2.6071,4.0002,0;3.9016,1.7425,0;0,-.5,0;-1.3012,1.7514,0;4.7832,4.7464,0;
Duplicates	DB06935
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06935.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06935.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06935.sdf