CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10589 (4768)

Formula C₈H₈O₂

MW 136.15

InChIKey GPSDUZXPYCFOSQ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.6932

PSA 37.3

MR 38.3673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.03439

PM7_Total_Energy_ev -1681.54858

PM7_Electronic_Energy_ev -7784.11835

PM7_Dipole_Debye 2.35465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.849

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 169.87

PM7_COSMO_Volue_cubic_ang 165.54

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.849

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 3.0235847513089005

OPENEYE_Name 3-methylbenzoic acid

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

Canonical_SMILES Cc1cccc(c1)C(=O)O

InChI 1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

AuxInfo 1/1/N:8,1,3,2,4,6,5,7,9,10/E:(9,10)/F:8,1,3,2,4,6,5,7,10,9/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;d7;s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.0322,.2444,0;

Duplicates ChEBI10589

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10589.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10589.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10589.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	GPSDUZXPYCFOSQ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.6932
PSA	37.3
MR	38.3673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.03439
PM7_Total_Energy_ev	-1681.54858
PM7_Electronic_Energy_ev	-7784.11835
PM7_Dipole_Debye	2.35465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.849
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	169.87
PM7_COSMO_Volue_cubic_ang	165.54
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.849
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	3.0235847513089005
OPENEYE_Name	3-methylbenzoic acid
SMILES	c1cc(cc(c1)C)C(=O)O
Canonical_SMILES	Cc1cccc(c1)C(=O)O
InChI	1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,1,3,2,4,6,5,7,9,10/E:(9,10)/F:8,1,3,2,4,6,5,7,10,9/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;d7;s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.0322,.2444,0;
Duplicates	ChEBI10589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10589.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10589.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10589.sdf