CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3668_m1 (1432)

Formula C₇H₅O₃

MW 137.11

InChIKey YGSDEFSMJLZEOE-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 1.13

logP 1.0904

PSA 57.53

MR 35.4243

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.80923

PM7_Total_Energy_ev -1815.2977

PM7_Electronic_Energy_ev -7880.08474

PM7_Dipole_Debye 8.47674

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.311

PM7_LUMO_Energy_ev 3.41

PM7_COSMO_Area_square_ang 155.33

PM7_COSMO_Volue_cubic_ang 150.68

PM7_Electron_Affinity_ev -3.41

PM7_Ionization_Energy_ev 5.311

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -0.9505

PM7_Electronigativity_ev 0.9505

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 0.10359479990826741

OPENEYE_Name 2-hydroxybenzoate

SMILES c1ccc(c(c1)C(=O)[O-])O

Canonical_SMILES OC(=O)c1ccccc1O

InChI 1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1/fC7H5O3/q-1

InChI_3D 1S/C7H6O3/c8-6-4-2-1-3-5(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:(9,10)/F:m/E:m/rA:15nCCCCCCCO-OOHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI3668_m1;ChEBI9180_m1;ChEBI30762;ChEBI34720_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3668_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3668_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3668_m1.sdf

Formula	C₇H₅O₃
MW	137.11
InChIKey	YGSDEFSMJLZEOE-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	1.13
logP	1.0904
PSA	57.53
MR	35.4243
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.80923
PM7_Total_Energy_ev	-1815.2977
PM7_Electronic_Energy_ev	-7880.08474
PM7_Dipole_Debye	8.47674
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.311
PM7_LUMO_Energy_ev	3.41
PM7_COSMO_Area_square_ang	155.33
PM7_COSMO_Volue_cubic_ang	150.68
PM7_Electron_Affinity_ev	-3.41
PM7_Ionization_Energy_ev	5.311
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-0.9505
PM7_Electronigativity_ev	0.9505
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	0.10359479990826741
OPENEYE_Name	2-hydroxybenzoate
SMILES	c1ccc(c(c1)C(=O)[O-])O
Canonical_SMILES	OC(=O)c1ccccc1O
InChI	1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1/fC7H5O3/q-1
InChI_3D	1S/C7H6O3/c8-6-4-2-1-3-5(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:(9,10)/F:m/E:m/rA:15nCCCCCCCO-OOHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI3668_m1;ChEBI9180_m1;ChEBI30762;ChEBI34720_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3668_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3668_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3668_m1.sdf