CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28795 (8410)

Formula C₈H₇O₂

MW 135.14

InChIKey GPSDUZXPYCFOSQ-NWHFNQIMNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 1.6932

PSA 37.3

MR 38.3673

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.3383

PM7_Total_Energy_ev -1669.49537

PM7_Electronic_Energy_ev -7527.13871

PM7_Dipole_Debye 11.66876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.787

PM7_LUMO_Energy_ev 3.632

PM7_COSMO_Area_square_ang 168.23

PM7_COSMO_Volue_cubic_ang 163.46

PM7_Electron_Affinity_ev -3.632

PM7_Ionization_Energy_ev 4.787

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -0.5775

PM7_Electronigativity_ev 0.5775

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 0.039613522983727285

OPENEYE_Name 3-methylbenzoate

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)/p-1/fC8H7O2/q-1

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:m/E:m/rA:17nCCCCCCCCO-OHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;s8;/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;2.5995,.495,0;1.7313,-1.0038,0;-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;

Duplicates ChEBI28795

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28795.sdf

Formula	C₈H₇O₂
MW	135.14
InChIKey	GPSDUZXPYCFOSQ-NWHFNQIMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	1.6932
PSA	37.3
MR	38.3673
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.3383
PM7_Total_Energy_ev	-1669.49537
PM7_Electronic_Energy_ev	-7527.13871
PM7_Dipole_Debye	11.66876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.787
PM7_LUMO_Energy_ev	3.632
PM7_COSMO_Area_square_ang	168.23
PM7_COSMO_Volue_cubic_ang	163.46
PM7_Electron_Affinity_ev	-3.632
PM7_Ionization_Energy_ev	4.787
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-0.5775
PM7_Electronigativity_ev	0.5775
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	0.039613522983727285
OPENEYE_Name	3-methylbenzoate
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)/p-1/fC8H7O2/q-1
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:m/E:m/rA:17nCCCCCCCCO-OHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;s8;/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;2.5995,.495,0;1.7313,-1.0038,0;-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;
Duplicates	ChEBI28795
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28795.sdf