CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12040_t0 (4834)

Formula C₆H₄O₅

MW 156.09

InChIKey SOXXPQLIZIPMIZ-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 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP -0.329

PSA 91.67

MR 34.2256

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.13674

PM7_Total_Energy_ev -2268.75507

PM7_Electronic_Energy_ev -9157.44397

PM7_Dipole_Debye 3.67281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.4

PM7_LUMO_Energy_ev 6.365

PM7_COSMO_Area_square_ang 179.11

PM7_COSMO_Volue_cubic_ang 171.56

PM7_Electron_Affinity_ev -6.365

PM7_Ionization_Energy_ev 2.4

PM7_Energy_Gap_ev 8.765

PM7_Global_Hardness_ev 4.3825

PM7_Global_Softness_ev 0.22818026240730177

PM7_Chemical_Potential_ev 1.9825

PM7_Electronigativity_ev -1.9825

PM7_Back_Donation_Energy_ev -1.095625

PM7_Electrophilicity_ev 0.4484091557330291

OPENEYE_Name (~{E})-4-oxohex-2-enedioate

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

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

InChI 1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(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/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+

AuxInfo 1/1/N:1,2,6,3,4,5,9,7,10,8,11/E:(8,9)(10,11)/F:m/E:m/rA:15nCCCCCCO-O-OOOHHHH/rB:w1;s1;s2;;s3s5;s4;s5;d3;d4;d5;s1;s2;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;0,3.4641,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;

Duplicates ChEBI12040_t0;ChEBI16468_t0;ChEBI37161_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12040_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12040_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12040_t0.sdf

Formula	C₆H₄O₅
MW	156.09
InChIKey	SOXXPQLIZIPMIZ-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	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	-0.329
PSA	91.67
MR	34.2256
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.13674
PM7_Total_Energy_ev	-2268.75507
PM7_Electronic_Energy_ev	-9157.44397
PM7_Dipole_Debye	3.67281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.4
PM7_LUMO_Energy_ev	6.365
PM7_COSMO_Area_square_ang	179.11
PM7_COSMO_Volue_cubic_ang	171.56
PM7_Electron_Affinity_ev	-6.365
PM7_Ionization_Energy_ev	2.4
PM7_Energy_Gap_ev	8.765
PM7_Global_Hardness_ev	4.3825
PM7_Global_Softness_ev	0.22818026240730177
PM7_Chemical_Potential_ev	1.9825
PM7_Electronigativity_ev	-1.9825
PM7_Back_Donation_Energy_ev	-1.095625
PM7_Electrophilicity_ev	0.4484091557330291
OPENEYE_Name	(~{E})-4-oxohex-2-enedioate
SMILES	C(=CC(=O)[O-])C(=O)CC(=O)[O-]
Canonical_SMILES	OC(=O)/C=C/C(=O)CC(=O)O
InChI	1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(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/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+
AuxInfo	1/1/N:1,2,6,3,4,5,9,7,10,8,11/E:(8,9)(10,11)/F:m/E:m/rA:15nCCCCCCO-O-OOOHHHH/rB:w1;s1;s2;;s3s5;s4;s5;d3;d4;d5;s1;s2;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;0,3.4641,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;
Duplicates	ChEBI12040_t0;ChEBI16468_t0;ChEBI37161_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12040_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12040_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/ChEBI12040_t0.sdf