CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28856 (8451)

Formula C₈H₇O₂

MW 135.14

InChIKey LPNBBFKOUUSUDB-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 -102.45313

PM7_Total_Energy_ev -1669.50243

PM7_Electronic_Energy_ev -7496.1391

PM7_Dipole_Debye 12.54297

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.773

PM7_LUMO_Energy_ev 3.643

PM7_COSMO_Area_square_ang 168.56

PM7_COSMO_Volue_cubic_ang 165.03

PM7_Electron_Affinity_ev -3.643

PM7_Ionization_Energy_ev 4.773

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -0.565

PM7_Electronigativity_ev 0.565

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 0.03793072718631179

OPENEYE_Name 4-methylbenzoate

SMILES c1cc(ccc1C(=O)[O-])C

Canonical_SMILES OC(=O)c1ccc(cc1)C

InChI 1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1

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

AuxInfo 1/1/N:8,3,4,1,2,6,5,7,9,10/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:17nCCCCCCCCO-OHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI28856

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28856.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28856.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28856.sdf

Formula	C₈H₇O₂
MW	135.14
InChIKey	LPNBBFKOUUSUDB-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	-102.45313
PM7_Total_Energy_ev	-1669.50243
PM7_Electronic_Energy_ev	-7496.1391
PM7_Dipole_Debye	12.54297
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.773
PM7_LUMO_Energy_ev	3.643
PM7_COSMO_Area_square_ang	168.56
PM7_COSMO_Volue_cubic_ang	165.03
PM7_Electron_Affinity_ev	-3.643
PM7_Ionization_Energy_ev	4.773
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-0.565
PM7_Electronigativity_ev	0.565
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	0.03793072718631179
OPENEYE_Name	4-methylbenzoate
SMILES	c1cc(ccc1C(=O)[O-])C
Canonical_SMILES	OC(=O)c1ccc(cc1)C
InChI	1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1
InChI_3D	1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,3,4,1,2,6,5,7,9,10/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:17nCCCCCCCCO-OHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI28856
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28856.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28856.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28856.sdf