CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42056_t1 (13092)

Formula C₅H₂O₆

MW 158.07

InChIKey BIIAQOWPNQDSOC-VUIJQHMYNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP -0.8334

PSA 111.9

MR 30.9904

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.84487

PM7_Total_Energy_ev -2413.80215

PM7_Electronic_Energy_ev -9553.94722

PM7_Dipole_Debye 3.72622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.91

PM7_LUMO_Energy_ev 6.646

PM7_COSMO_Area_square_ang 166.44

PM7_COSMO_Volue_cubic_ang 157.83

PM7_Electron_Affinity_ev -6.646

PM7_Ionization_Energy_ev 1.91

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev 2.368

PM7_Electronigativity_ev -2.368

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 0.6553791491351099

OPENEYE_Name (~{Z})-2-hydroxy-4-oxo-pent-2-enedioate

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

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

InChI 1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1,6H,(H,8,9)(H,10,11)/p-2/fC5H2O6/q-2

InChI_3D 1S/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1,6H,(H,8,9)(H,10,11)/b2-1-

AuxInfo 1/1/N:5,2,1,4,3,7,6,9,11,8,10/E:(8,9)(10,11)/F:m/E:m/rA:13nCCCCCOOOOO-O-HH/rB:;s1;s2;s1w2;d1;s2;d3;d4;s3;s4;s5;s7;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;1,1.7321,0;-1.5,-.866,0;0,3.4641,0;0,-1.7321,0;-1.5,2.5981,0;-1,.866,0;1.25,2.1651,0;

Duplicates ChEBI42056_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t1.sdf

Formula	C₅H₂O₆
MW	158.07
InChIKey	BIIAQOWPNQDSOC-VUIJQHMYNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	-0.8334
PSA	111.9
MR	30.9904
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.84487
PM7_Total_Energy_ev	-2413.80215
PM7_Electronic_Energy_ev	-9553.94722
PM7_Dipole_Debye	3.72622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.91
PM7_LUMO_Energy_ev	6.646
PM7_COSMO_Area_square_ang	166.44
PM7_COSMO_Volue_cubic_ang	157.83
PM7_Electron_Affinity_ev	-6.646
PM7_Ionization_Energy_ev	1.91
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	2.368
PM7_Electronigativity_ev	-2.368
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	0.6553791491351099
OPENEYE_Name	(~{Z})-2-hydroxy-4-oxo-pent-2-enedioate
SMILES	C(=O)(C(=O)[O-])C=C(C(=O)[O-])O
Canonical_SMILES	OC(=O)/C(=C/C(=O)C(=O)O)/O
InChI	1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1,6H,(H,8,9)(H,10,11)/p-2/fC5H2O6/q-2
InChI_3D	1S/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1,6H,(H,8,9)(H,10,11)/b2-1-
AuxInfo	1/1/N:5,2,1,4,3,7,6,9,11,8,10/E:(8,9)(10,11)/F:m/E:m/rA:13nCCCCCOOOOO-O-HH/rB:;s1;s2;s1w2;d1;s2;d3;d4;s3;s4;s5;s7;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;1,1.7321,0;-1.5,-.866,0;0,3.4641,0;0,-1.7321,0;-1.5,2.5981,0;-1,.866,0;1.25,2.1651,0;
Duplicates	ChEBI42056_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42056_t1.sdf