CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17879 (6694)

Formula C₇H₅O₃

MW 137.11

InChIKey FJKROLUGYXJWQN-LVTVCWJSNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.0904

PSA 57.53

MR 35.4243

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.43711

PM7_Total_Energy_ev -1814.87083

PM7_Electronic_Energy_ev -7669.10395

PM7_Dipole_Debye 11.66056

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.88

PM7_LUMO_Energy_ev 3.41

PM7_COSMO_Area_square_ang 159.36

PM7_COSMO_Volue_cubic_ang 154.22

PM7_Electron_Affinity_ev -3.41

PM7_Ionization_Energy_ev 4.88

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -0.735

PM7_Electronigativity_ev 0.735

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 0.0651658624849216

OPENEYE_Name 4-hydroxybenzoate

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)/p-1/fC7H5O3/q-1

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:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:15nCCCCCCCO-OOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s1;s2;s3;s4;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;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI17879;ChEBI113449_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17879.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17879.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17879.sdf

Formula	C₇H₅O₃
MW	137.11
InChIKey	FJKROLUGYXJWQN-LVTVCWJSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.0904
PSA	57.53
MR	35.4243
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.43711
PM7_Total_Energy_ev	-1814.87083
PM7_Electronic_Energy_ev	-7669.10395
PM7_Dipole_Debye	11.66056
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.88
PM7_LUMO_Energy_ev	3.41
PM7_COSMO_Area_square_ang	159.36
PM7_COSMO_Volue_cubic_ang	154.22
PM7_Electron_Affinity_ev	-3.41
PM7_Ionization_Energy_ev	4.88
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-0.735
PM7_Electronigativity_ev	0.735
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	0.0651658624849216
OPENEYE_Name	4-hydroxybenzoate
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)/p-1/fC7H5O3/q-1
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:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:15nCCCCCCCO-OOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s1;s2;s3;s4;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;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI17879;ChEBI113449_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17879.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17879.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17879.sdf