CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17142_t1 (6172)

Formula C₈H₆O₆

MW 198.13

InChIKey LDMRCLZHBLHHFW-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 1

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 -0.47

logP -0.5139

PSA 108.74

MR 44.0396

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.42137

PM7_Total_Energy_ev -2836.65077

PM7_Electronic_Energy_ev -13245.31984

PM7_Dipole_Debye 5.40596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.56

PM7_LUMO_Energy_ev 5.628

PM7_COSMO_Area_square_ang 218.32

PM7_COSMO_Volue_cubic_ang 219.89

PM7_Electron_Affinity_ev -5.628

PM7_Ionization_Energy_ev 2.56

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev 1.534

PM7_Electronigativity_ev -1.534

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 0.28739081582804105

OPENEYE_Name (~{E},5~{S})-5-formyl-2-oxo-hept-3-enedioate

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

Canonical_SMILES O=C[C@@H](CC(=O)O)/C=C/C(=O)C(=O)O

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

InChI_3D 1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)/b2-1+/t5-/m1/s1

AuxInfo 1/1/N:1,2,8,3,4,5,7,6,9,12,11,14,10,13/E:(11,12)(13,14)/F:m/E:m/rA:20cCCCCCCCCOOOOO-O-HHHHHH/rB:w1;;s1s3;s2;s5;;s4s7;d3;d6;d7;d5;s6;s7;s1;s2;s3;s4;s8;s8;/rC:;-.5,-.866,0;.366,1.366,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-1.5,2.5981,0;-1,1.7321,0;.366,2.366,0;-1.5,-2.5981,0;-2.5,2.5981,0;1,-1.7321,0;0,-3.4641,0;-1,3.4641,0;.5,0,0;-1,-.866,0;.799,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;

Duplicates ChEBI17142_t1;ChEBI58030_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t1.sdf

Formula	C₈H₆O₆
MW	198.13
InChIKey	LDMRCLZHBLHHFW-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	1
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	-0.47
logP	-0.5139
PSA	108.74
MR	44.0396
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.42137
PM7_Total_Energy_ev	-2836.65077
PM7_Electronic_Energy_ev	-13245.31984
PM7_Dipole_Debye	5.40596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.56
PM7_LUMO_Energy_ev	5.628
PM7_COSMO_Area_square_ang	218.32
PM7_COSMO_Volue_cubic_ang	219.89
PM7_Electron_Affinity_ev	-5.628
PM7_Ionization_Energy_ev	2.56
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	1.534
PM7_Electronigativity_ev	-1.534
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	0.28739081582804105
OPENEYE_Name	(~{E},5~{S})-5-formyl-2-oxo-hept-3-enedioate
SMILES	C(=CC(=O)C(=O)[O-])C(C=O)CC(=O)[O-]
Canonical_SMILES	O=C[C@@H](CC(=O)O)/C=C/C(=O)C(=O)O
InChI	1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)/p-2/fC8H6O6/q-2
InChI_3D	1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)/b2-1+/t5-/m1/s1
AuxInfo	1/1/N:1,2,8,3,4,5,7,6,9,12,11,14,10,13/E:(11,12)(13,14)/F:m/E:m/rA:20cCCCCCCCCOOOOO-O-HHHHHH/rB:w1;;s1s3;s2;s5;;s4s7;d3;d6;d7;d5;s6;s7;s1;s2;s3;s4;s8;s8;/rC:;-.5,-.866,0;.366,1.366,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-1.5,2.5981,0;-1,1.7321,0;.366,2.366,0;-1.5,-2.5981,0;-2.5,2.5981,0;1,-1.7321,0;0,-3.4641,0;-1,3.4641,0;.5,0,0;-1,-.866,0;.799,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;
Duplicates	ChEBI17142_t1;ChEBI58030_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17142_t1.sdf