CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36658 (11934)

Formula C₈H₇O₃

MW 151.14

InChIKey HCJMNOSIAGSZBM-QOILLHESNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.3988

PSA 57.53

MR 40.3903

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.79873

PM7_Total_Energy_ev -1965.3288

PM7_Electronic_Energy_ev -9340.42984

PM7_Dipole_Debye 8.41681

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.267

PM7_LUMO_Energy_ev 3.495

PM7_COSMO_Area_square_ang 170.26

PM7_COSMO_Volue_cubic_ang 171.09

PM7_Electron_Affinity_ev -3.495

PM7_Ionization_Energy_ev 5.267

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -0.886

PM7_Electronigativity_ev 0.886

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 0.08959096096781556

OPENEYE_Name 2-hydroxy-6-methyl-benzoate

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)/p-1/fC8H7O3/q-1

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:8,1,2,3,5,6,4,7,11,9,10/E:(10,11)/F:m/E:m/rA:18nCCCCCCCCO-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s7;d7;s6;s1;s2;s3;s8;s8;s8;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;2.5995,1.4976,0;0,3.0104,0;-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;

Duplicates ChEBI36658

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36658.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36658.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36658.sdf

Formula	C₈H₇O₃
MW	151.14
InChIKey	HCJMNOSIAGSZBM-QOILLHESNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.3988
PSA	57.53
MR	40.3903
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.79873
PM7_Total_Energy_ev	-1965.3288
PM7_Electronic_Energy_ev	-9340.42984
PM7_Dipole_Debye	8.41681
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.267
PM7_LUMO_Energy_ev	3.495
PM7_COSMO_Area_square_ang	170.26
PM7_COSMO_Volue_cubic_ang	171.09
PM7_Electron_Affinity_ev	-3.495
PM7_Ionization_Energy_ev	5.267
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-0.886
PM7_Electronigativity_ev	0.886
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	0.08959096096781556
OPENEYE_Name	2-hydroxy-6-methyl-benzoate
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)/p-1/fC8H7O3/q-1
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:8,1,2,3,5,6,4,7,11,9,10/E:(10,11)/F:m/E:m/rA:18nCCCCCCCCO-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s7;d7;s6;s1;s2;s3;s8;s8;s8;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;2.5995,1.4976,0;0,3.0104,0;-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;
Duplicates	ChEBI36658
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36658.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36658.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36658.sdf