CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1184_t1 (289)

Formula C₆H₄O₅

MW 156.09

InChIKey DLKZGMNZEDNHKO-FUWVEYSINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 0.1537

PSA 94.83

MR 35.1234

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.39613

PM7_Total_Energy_ev -2267.88732

PM7_Electronic_Energy_ev -9324.26276

PM7_Dipole_Debye 7.22446

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.713

PM7_LUMO_Energy_ev 6.457

PM7_COSMO_Area_square_ang 174.97

PM7_COSMO_Volue_cubic_ang 166.5

PM7_Electron_Affinity_ev -6.457

PM7_Ionization_Energy_ev 1.713

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev 2.372

PM7_Electronigativity_ev -2.372

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 0.6886638922888617

OPENEYE_Name (2~{Z},4~{Z})-3-hydroxyhexa-2,4-dienedioate

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

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

InChI 1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/fC6H4O5/q-2

InChI_3D 1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3-

AuxInfo 1/1/N:1,2,6,3,4,5,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:15nCCCCCCOOOO-O-HHHH/rB:w1;s1;s2;;w3s5;s3;d4;d5;s4;s5;s1;s2;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-1.5,.866,0;0,1.7321,0;1,-1.7321,0;-1.5,2.5981,0;-.5,-2.5981,0;-3,1.7321,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-.25,2.1651,0;

Duplicates ChEBI1184_t1;ChEBI12040_t1;ChEBI16468_t1;ChEBI19672_t1;ChEBI37160_t1;ChEBI37161_t1;ChEBI58139

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t1.sdf

Formula	C₆H₄O₅
MW	156.09
InChIKey	DLKZGMNZEDNHKO-FUWVEYSINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	0.1537
PSA	94.83
MR	35.1234
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.39613
PM7_Total_Energy_ev	-2267.88732
PM7_Electronic_Energy_ev	-9324.26276
PM7_Dipole_Debye	7.22446
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.713
PM7_LUMO_Energy_ev	6.457
PM7_COSMO_Area_square_ang	174.97
PM7_COSMO_Volue_cubic_ang	166.5
PM7_Electron_Affinity_ev	-6.457
PM7_Ionization_Energy_ev	1.713
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	2.372
PM7_Electronigativity_ev	-2.372
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	0.6886638922888617
OPENEYE_Name	(2~{Z},4~{Z})-3-hydroxyhexa-2,4-dienedioate
SMILES	C(=CC(=O)[O-])C(=CC(=O)[O-])O
Canonical_SMILES	OC(=O)/C=CC(=CC(=O)O)O
InChI	1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/fC6H4O5/q-2
InChI_3D	1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3-
AuxInfo	1/1/N:1,2,6,3,4,5,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:15nCCCCCCOOOO-O-HHHH/rB:w1;s1;s2;;w3s5;s3;d4;d5;s4;s5;s1;s2;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-1.5,.866,0;0,1.7321,0;1,-1.7321,0;-1.5,2.5981,0;-.5,-2.5981,0;-3,1.7321,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-.25,2.1651,0;
Duplicates	ChEBI1184_t1;ChEBI12040_t1;ChEBI16468_t1;ChEBI19672_t1;ChEBI37160_t1;ChEBI37161_t1;ChEBI58139
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1184_t1.sdf