CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36501 (11864)

Formula C₆H₅O₄

MW 141.1

InChIKey TXXHDPDFNKHHGW-JNBQXPALNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 0.268

PSA 74.6

MR 33.5516

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.90935

PM7_Total_Energy_ev -1987.08914

PM7_Electronic_Energy_ev -7883.80048

PM7_Dipole_Debye 11.74848

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.183

PM7_LUMO_Energy_ev 2.471

PM7_COSMO_Area_square_ang 168.85

PM7_COSMO_Volue_cubic_ang 159.77

PM7_Electron_Affinity_ev -2.471

PM7_Ionization_Energy_ev 5.183

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -1.356

PM7_Electronigativity_ev 1.356

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 0.24023203553697414

OPENEYE_Name (2~{Z},4~{Z})-6-hydroxy-6-oxo-hexa-2,4-dienoate

SMILES C(=CC(=O)[O-])C=CC(=O)O

Canonical_SMILES OC(=O)/C=CC=C/C(=O)O

InChI 1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/fC6H5O4/h7H/q-1

InChI_3D 1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:2,1,4,3,6,5,10,9,7,8/E:(9,10)/rA:15nCCCCCCO-OOOHHHHH/rB:s1;w1;w2;s3;s4;s5;d5;d6;s6;s1;s2;s3;s4;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;1,1.7321,0;-1.5,-2.5981,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,-3.8971,0;

Duplicates ChEBI36501;ChEBI36502;ChEBI36504

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36501.sdf

Formula	C₆H₅O₄
MW	141.1
InChIKey	TXXHDPDFNKHHGW-JNBQXPALNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	0.268
PSA	74.6
MR	33.5516
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.90935
PM7_Total_Energy_ev	-1987.08914
PM7_Electronic_Energy_ev	-7883.80048
PM7_Dipole_Debye	11.74848
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.183
PM7_LUMO_Energy_ev	2.471
PM7_COSMO_Area_square_ang	168.85
PM7_COSMO_Volue_cubic_ang	159.77
PM7_Electron_Affinity_ev	-2.471
PM7_Ionization_Energy_ev	5.183
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-1.356
PM7_Electronigativity_ev	1.356
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	0.24023203553697414
OPENEYE_Name	(2~{Z},4~{Z})-6-hydroxy-6-oxo-hexa-2,4-dienoate
SMILES	C(=CC(=O)[O-])C=CC(=O)O
Canonical_SMILES	OC(=O)/C=CC=C/C(=O)O
InChI	1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/fC6H5O4/h7H/q-1
InChI_3D	1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:2,1,4,3,6,5,10,9,7,8/E:(9,10)/rA:15nCCCCCCO-OOOHHHHH/rB:s1;w1;w2;s3;s4;s5;d5;d6;s6;s1;s2;s3;s4;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;1,1.7321,0;-1.5,-2.5981,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,-3.8971,0;
Duplicates	ChEBI36501;ChEBI36502;ChEBI36504
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36501.sdf