CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04242 (4559)

Formula C₇H₆O₃

MW 138.12

InChIKey FJKROLUGYXJWQN-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 1.0904

PSA 57.53

MR 35.4243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.01667

PM7_Total_Energy_ev -1826.87565

PM7_Electronic_Energy_ev -7926.89554

PM7_Dipole_Debye 1.71239

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 160.86

PM7_COSMO_Volue_cubic_ang 155.71

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 9.138

PM7_Global_Hardness_ev 4.569

PM7_Global_Softness_ev 0.2188662727073758

PM7_Chemical_Potential_ev -5.262

PM7_Electronigativity_ev 5.262

PM7_Back_Donation_Energy_ev -1.14225

PM7_Electrophilicity_ev 3.0300551543007224

OPENEYE_Name 4-hydroxybenzoic acid

SMILES c1cc(ccc1C(=O)O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)O

InChI 1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H

InChI_3D 1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(1,2)(3,4)(9,10)/F:1,2,3,4,5,6,7,9,10,8/E:(1,2)(3,4)/rA:16nCCCCCCCOOOHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s6;s7;s1;s2;s3;s4;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.866,-2,0;

Duplicates DB04242

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04242.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04242.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04242.sdf

Formula	C₇H₆O₃
MW	138.12
InChIKey	FJKROLUGYXJWQN-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	1.0904
PSA	57.53
MR	35.4243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.01667
PM7_Total_Energy_ev	-1826.87565
PM7_Electronic_Energy_ev	-7926.89554
PM7_Dipole_Debye	1.71239
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	160.86
PM7_COSMO_Volue_cubic_ang	155.71
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	9.138
PM7_Global_Hardness_ev	4.569
PM7_Global_Softness_ev	0.2188662727073758
PM7_Chemical_Potential_ev	-5.262
PM7_Electronigativity_ev	5.262
PM7_Back_Donation_Energy_ev	-1.14225
PM7_Electrophilicity_ev	3.0300551543007224
OPENEYE_Name	4-hydroxybenzoic acid
SMILES	c1cc(ccc1C(=O)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)O
InChI	1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H
InChI_3D	1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(1,2)(3,4)(9,10)/F:1,2,3,4,5,6,7,9,10,8/E:(1,2)(3,4)/rA:16nCCCCCCCOOOHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s6;s7;s1;s2;s3;s4;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;0,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.866,-2,0;
Duplicates	DB04242
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04242.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04242.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04242.sdf