CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28080_t0 (8009)

Formula C₆H₄O₅

MW 156.09

InChIKey JBEBGTMCZIGUTK-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 3

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 0.18

logP 0.1537

PSA 94.83

MR 35.1234

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.06721

PM7_Total_Energy_ev -2268.44185

PM7_Electronic_Energy_ev -9056.1915

PM7_Dipole_Debye 4.90673

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.09

PM7_LUMO_Energy_ev 6.704

PM7_COSMO_Area_square_ang 179.58

PM7_COSMO_Volue_cubic_ang 169.94

PM7_Electron_Affinity_ev -6.704

PM7_Ionization_Energy_ev 2.09

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev 2.307

PM7_Electronigativity_ev -2.307

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 0.6052136684102797

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

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

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

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

InChI_3D 1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1+,4-2-

AuxInfo 1/1/N:1,3,2,4,5,6,11,7,9,8,10/E:(8,9)(10,11)/F:m/E:m/rA:15nCCCCCCO-O-OOOHHHH/rB:w1;s1;w3;s2;s4;s5;s6;d5;d6;s4;s1;s2;s3;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-.5,-2.5981,0;-1.5,2.5981,0;1,-1.7321,0;0,3.4641,0;1,1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;1.25,2.1651,0;

Duplicates ChEBI28080_t0;ChEBI64016_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28080_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28080_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28080_t0.sdf

Formula	C₆H₄O₅
MW	156.09
InChIKey	JBEBGTMCZIGUTK-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	3
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	0.18
logP	0.1537
PSA	94.83
MR	35.1234
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.06721
PM7_Total_Energy_ev	-2268.44185
PM7_Electronic_Energy_ev	-9056.1915
PM7_Dipole_Debye	4.90673
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.09
PM7_LUMO_Energy_ev	6.704
PM7_COSMO_Area_square_ang	179.58
PM7_COSMO_Volue_cubic_ang	169.94
PM7_Electron_Affinity_ev	-6.704
PM7_Ionization_Energy_ev	2.09
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	2.307
PM7_Electronigativity_ev	-2.307
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	0.6052136684102797
OPENEYE_Name	(2~{Z},4~{E})-2-hydroxyhexa-2,4-dienedioate
SMILES	C(=CC(=O)[O-])C=C(C(=O)[O-])O
Canonical_SMILES	OC(=O)/C=C/C=C(/C(=O)O)O
InChI	1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/fC6H4O5/q-2
InChI_3D	1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1+,4-2-
AuxInfo	1/1/N:1,3,2,4,5,6,11,7,9,8,10/E:(8,9)(10,11)/F:m/E:m/rA:15nCCCCCCO-O-OOOHHHH/rB:w1;s1;w3;s2;s4;s5;s6;d5;d6;s4;s1;s2;s3;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-.5,-2.5981,0;-1.5,2.5981,0;1,-1.7321,0;0,3.4641,0;1,1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;1.25,2.1651,0;
Duplicates	ChEBI28080_t0;ChEBI64016_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28080_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28080_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28080_t0.sdf