CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17637 (6516)

Formula C₈H₈O₃

MW 152.15

InChIKey HCJMNOSIAGSZBM-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 -114.53936

PM7_Total_Energy_ev -1976.83645

PM7_Electronic_Energy_ev -9584.35938

PM7_Dipole_Debye 2.95907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 176.32

PM7_COSMO_Volue_cubic_ang 177.78

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 2.7741842452208307

OPENEYE_Name 2-hydroxy-6-methyl-benzoic acid

SMILES c1cc(c(c(c1)O)C(=O)O)C

Canonical_SMILES OC(=O)c1c(C)cccc1O

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

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

AuxInfo 1/1/N:8,1,2,3,5,6,4,7,10,9,11/E:(10,11)/F:8,1,2,3,5,6,4,7,10,11,9/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;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;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI17637

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17637.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17637.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17637.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	HCJMNOSIAGSZBM-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	-114.53936
PM7_Total_Energy_ev	-1976.83645
PM7_Electronic_Energy_ev	-9584.35938
PM7_Dipole_Debye	2.95907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	176.32
PM7_COSMO_Volue_cubic_ang	177.78
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	2.7741842452208307
OPENEYE_Name	2-hydroxy-6-methyl-benzoic acid
SMILES	c1cc(c(c(c1)O)C(=O)O)C
Canonical_SMILES	OC(=O)c1c(C)cccc1O
InChI	1/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,5,6,4,7,10,9,11/E:(10,11)/F:8,1,2,3,5,6,4,7,10,11,9/rA:19nCCCCCCCCOOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;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;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI17637
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17637.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17637.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17637.sdf