CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28719 (8369)

Formula C₈H₆O₄

MW 166.13

InChIKey KXFJZKUFXHWWAJ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.6595

PSA 74.6

MR 40.4313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.33434

PM7_Total_Energy_ev -2244.47236

PM7_Electronic_Energy_ev -10393.03987

PM7_Dipole_Debye 3.43645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.95

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 183.85

PM7_COSMO_Volue_cubic_ang 182.57

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 9.95

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -5.532

PM7_Electronigativity_ev 5.532

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 3.463447713897691

OPENEYE_Name 2-(4-hydroxyphenyl)-2-oxo-acetic acid

SMILES c1cc(ccc1C(=O)C(=O)O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)C(=O)O

InChI 1/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/f/h11H

InChI_3D 1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12/E:(1,2)(3,4)(11,12)/F:1,2,3,4,5,6,7,8,11,9,12,10/E:(1,2)(3,4)/rA:18nCCCCCCCCOOOOHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;d8;s6;s8;s1;s2;s3;s4;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;1.7321,-1,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;1.299,-2.75,0;

Duplicates ChEBI28719

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28719.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28719.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28719.sdf

Formula	C₈H₆O₄
MW	166.13
InChIKey	KXFJZKUFXHWWAJ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.6595
PSA	74.6
MR	40.4313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.33434
PM7_Total_Energy_ev	-2244.47236
PM7_Electronic_Energy_ev	-10393.03987
PM7_Dipole_Debye	3.43645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.95
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	183.85
PM7_COSMO_Volue_cubic_ang	182.57
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	9.95
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-5.532
PM7_Electronigativity_ev	5.532
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	3.463447713897691
OPENEYE_Name	2-(4-hydroxyphenyl)-2-oxo-acetic acid
SMILES	c1cc(ccc1C(=O)C(=O)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)C(=O)O
InChI	1/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/f/h11H
InChI_3D	1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12/E:(1,2)(3,4)(11,12)/F:1,2,3,4,5,6,7,8,11,9,12,10/E:(1,2)(3,4)/rA:18nCCCCCCCCOOOOHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;d8;s6;s8;s1;s2;s3;s4;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;1.7321,-1,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;1.299,-2.75,0;
Duplicates	ChEBI28719
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28719.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28719.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28719.sdf