CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17105_t0 (6140)

Formula C₈H₆O₆

MW 198.13

InChIKey GACSIVHAIFQKTC-OXBFCOBINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP -0.3698

PSA 108.74

MR 44.0396

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.67804

PM7_Total_Energy_ev -2837.1686

PM7_Electronic_Energy_ev -13731.43199

PM7_Dipole_Debye 3.47825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.693

PM7_LUMO_Energy_ev 6.673

PM7_COSMO_Area_square_ang 207.08

PM7_COSMO_Volue_cubic_ang 217.42

PM7_Electron_Affinity_ev -6.673

PM7_Ionization_Energy_ev 2.693

PM7_Energy_Gap_ev 9.366

PM7_Global_Hardness_ev 4.683

PM7_Global_Softness_ev 0.21353833013025839

PM7_Chemical_Potential_ev 1.99

PM7_Electronigativity_ev -1.99

PM7_Back_Donation_Energy_ev -1.17075

PM7_Electrophilicity_ev 0.4228165705744181

OPENEYE_Name (~{Z})-4,6-dioxooct-2-enedioate

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

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

InChI 1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/fC8H6O6/q-2

InChI_3D 1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-

AuxInfo 1/1/N:1,2,7,8,3,5,4,6,11,13,9,12,10,14/E:(11,12)(13,14)/F:m/E:m/rA:20nCCCCCCCCO-O-OOOOHHHHHH/rB:w1;s1;s2;;;s3s5;s5s6;s4;s6;d3;d4;d5;d6;s1;s2;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-.5,4.3301,0;0,1.7321,0;0,3.4641,0;-.5,-2.5981,0;-1.5,4.3301,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;0,5.1962,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.433,3.2141,0;.433,3.7141,0;

Duplicates ChEBI17105_t0;ChEBI18034_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t0.sdf

Formula	C₈H₆O₆
MW	198.13
InChIKey	GACSIVHAIFQKTC-OXBFCOBINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	-0.3698
PSA	108.74
MR	44.0396
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.67804
PM7_Total_Energy_ev	-2837.1686
PM7_Electronic_Energy_ev	-13731.43199
PM7_Dipole_Debye	3.47825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.693
PM7_LUMO_Energy_ev	6.673
PM7_COSMO_Area_square_ang	207.08
PM7_COSMO_Volue_cubic_ang	217.42
PM7_Electron_Affinity_ev	-6.673
PM7_Ionization_Energy_ev	2.693
PM7_Energy_Gap_ev	9.366
PM7_Global_Hardness_ev	4.683
PM7_Global_Softness_ev	0.21353833013025839
PM7_Chemical_Potential_ev	1.99
PM7_Electronigativity_ev	-1.99
PM7_Back_Donation_Energy_ev	-1.17075
PM7_Electrophilicity_ev	0.4228165705744181
OPENEYE_Name	(~{Z})-4,6-dioxooct-2-enedioate
SMILES	C(=CC(=O)[O-])C(=O)CC(=O)CC(=O)[O-]
Canonical_SMILES	O=C(CC(=O)CC(=O)O)/C=CC(=O)O
InChI	1/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/fC8H6O6/q-2
InChI_3D	1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-
AuxInfo	1/1/N:1,2,7,8,3,5,4,6,11,13,9,12,10,14/E:(11,12)(13,14)/F:m/E:m/rA:20nCCCCCCCCO-O-OOOOHHHHHH/rB:w1;s1;s2;;;s3s5;s5s6;s4;s6;d3;d4;d5;d6;s1;s2;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-.5,4.3301,0;0,1.7321,0;0,3.4641,0;-.5,-2.5981,0;-1.5,4.3301,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;0,5.1962,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.433,3.2141,0;.433,3.7141,0;
Duplicates	ChEBI17105_t0;ChEBI18034_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t0.sdf