CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17236_t0 (6241)

Formula C₆H₆O₄

MW 142.11

InChIKey KGLCZTRXNNGESL-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 5

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 0.268

PSA 74.6

MR 33.5516

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.15842

PM7_Total_Energy_ev -1998.06456

PM7_Electronic_Energy_ev -8088.41

PM7_Dipole_Debye 4.8322

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.885

PM7_LUMO_Energy_ev -1.579

PM7_COSMO_Area_square_ang 173.69

PM7_COSMO_Volue_cubic_ang 162.36

PM7_Electron_Affinity_ev 1.579

PM7_Ionization_Energy_ev 9.885

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -5.732

PM7_Electronigativity_ev 5.732

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 3.9556734890440644

OPENEYE_Name (2~{Z},4~{E})-2-hydroxy-6-oxo-hexa-2,4-dienoic acid

SMILES C(=CC=O)C=C(C(=O)O)O

Canonical_SMILES O=C/C=C/C=C(/C(=O)O)O

InChI 1/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/f/h9H

InChI_3D 1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:1,2,3,4,5,6,7,9,10,8/rA:16nCCCCCCOOOOHHHHHH/rB:w1;s1;s2;w3;s5;d4;d6;s5;s6;s1;s2;s3;s4;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,2.5981,0;1,-1.7321,0;0,3.4641,0;1,1.7321,0;-1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;1.25,2.1651,0;-1.75,3.0311,0;

Duplicates ChEBI17236_t0;ChEBI67110_t0;ChEBI71207_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t0.sdf

Formula	C₆H₆O₄
MW	142.11
InChIKey	KGLCZTRXNNGESL-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	5
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	0.268
PSA	74.6
MR	33.5516
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.15842
PM7_Total_Energy_ev	-1998.06456
PM7_Electronic_Energy_ev	-8088.41
PM7_Dipole_Debye	4.8322
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.885
PM7_LUMO_Energy_ev	-1.579
PM7_COSMO_Area_square_ang	173.69
PM7_COSMO_Volue_cubic_ang	162.36
PM7_Electron_Affinity_ev	1.579
PM7_Ionization_Energy_ev	9.885
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-5.732
PM7_Electronigativity_ev	5.732
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	3.9556734890440644
OPENEYE_Name	(2~{Z},4~{E})-2-hydroxy-6-oxo-hexa-2,4-dienoic acid
SMILES	C(=CC=O)C=C(C(=O)O)O
Canonical_SMILES	O=C/C=C/C=C(/C(=O)O)O
InChI	1/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/f/h9H
InChI_3D	1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(9,10)/F:1,2,3,4,5,6,7,9,10,8/rA:16nCCCCCCOOOOHHHHHH/rB:w1;s1;s2;w3;s5;d4;d6;s5;s6;s1;s2;s3;s4;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,2.5981,0;1,-1.7321,0;0,3.4641,0;1,1.7321,0;-1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;1.25,2.1651,0;-1.75,3.0311,0;
Duplicates	ChEBI17236_t0;ChEBI67110_t0;ChEBI71207_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17236_t0.sdf