CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20450 (7231)

Formula C₈H₈O₃

MW 152.15

InChIKey NJESAXZANHETJV-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

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 0.72

logP 1.3988

PSA 57.53

MR 40.3903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.77594

PM7_Total_Energy_ev -1976.85552

PM7_Electronic_Energy_ev -9406.32357

PM7_Dipole_Debye 4.00763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 178.68

PM7_COSMO_Volue_cubic_ang 176.61

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 2.875875457977129

OPENEYE_Name 2-hydroxy-4-methyl-benzoic acid

SMILES c1cc(cc(c1C(=O)O)O)C

Canonical_SMILES Cc1ccc(c(c1)O)C(=O)O

InChI 1/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)

AuxInfo 1/1/N:8,2,1,3,5,4,6,7,10,9,11/E:(10,11)/F:8,2,1,3,5,4,6,7,10,11,9/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;d7;s6;s7;s1;s2;s3;s8;s8;s8;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-.433,3.2604,0;-3.0333,1.7463,0;

Duplicates ChEBI20450

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20450.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20450.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20450.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	NJESAXZANHETJV-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
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	0.72
logP	1.3988
PSA	57.53
MR	40.3903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.77594
PM7_Total_Energy_ev	-1976.85552
PM7_Electronic_Energy_ev	-9406.32357
PM7_Dipole_Debye	4.00763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	178.68
PM7_COSMO_Volue_cubic_ang	176.61
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	2.875875457977129
OPENEYE_Name	2-hydroxy-4-methyl-benzoic acid
SMILES	c1cc(cc(c1C(=O)O)O)C
Canonical_SMILES	Cc1ccc(c(c1)O)C(=O)O
InChI	1/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
AuxInfo	1/1/N:8,2,1,3,5,4,6,7,10,9,11/E:(10,11)/F:8,2,1,3,5,4,6,7,10,11,9/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s5;d7;s6;s7;s1;s2;s3;s8;s8;s8;s10;s11;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;-1.7379,3.0001,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	ChEBI20450
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20450.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20450.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20450.sdf