CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17105_t1 (6141)

Formula C₈H₆O₆

MW 198.13

InChIKey XBRPTASPFXQXPJ-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 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 0.17

logP 0.1129

PSA 111.9

MR 44.9374

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.06618

PM7_Total_Energy_ev -2836.66871

PM7_Electronic_Energy_ev -13481.73818

PM7_Dipole_Debye 7.24283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.588

PM7_LUMO_Energy_ev 5.666

PM7_COSMO_Area_square_ang 214.01

PM7_COSMO_Volue_cubic_ang 216.6

PM7_Electron_Affinity_ev -5.666

PM7_Ionization_Energy_ev 2.588

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev 1.539

PM7_Electronigativity_ev -1.539

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 0.2869543251756724

OPENEYE_Name (2~{Z},4~{Z})-4-hydroxy-6-oxo-octa-2,4-dienedioate

SMILES C(=CC(=O)[O-])C(=CC(=O)CC(=O)[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/h1-3,9H,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/h1-3,9H,4H2,(H,11,12)(H,13,14)/b2-1-,5-3-

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:20nCCCCCCCCOOOO-OO-HHHHHH/rB:w1;s1;s2;;;w3s5;s5s6;d4;d6;s3;s4;d5;s6;s1;s2;s7;s8;s8;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-4,1.7321,0;-1.5,.866,0;-3,1.7321,0;1,-1.7321,0;-4.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;-1.5,2.5981,0;-4.5,.866,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-3,1.2321,0;-3,2.2321,0;-.25,2.1651,0;

Duplicates ChEBI17105_t1;ChEBI18034_t1;ChEBI30907_t1;ChEBI47904_t1;ChEBI133872_p7;ChEBI133882_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t1.sdf

Formula	C₈H₆O₆
MW	198.13
InChIKey	XBRPTASPFXQXPJ-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	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	0.17
logP	0.1129
PSA	111.9
MR	44.9374
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.06618
PM7_Total_Energy_ev	-2836.66871
PM7_Electronic_Energy_ev	-13481.73818
PM7_Dipole_Debye	7.24283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.588
PM7_LUMO_Energy_ev	5.666
PM7_COSMO_Area_square_ang	214.01
PM7_COSMO_Volue_cubic_ang	216.6
PM7_Electron_Affinity_ev	-5.666
PM7_Ionization_Energy_ev	2.588
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	1.539
PM7_Electronigativity_ev	-1.539
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	0.2869543251756724
OPENEYE_Name	(2~{Z},4~{Z})-4-hydroxy-6-oxo-octa-2,4-dienedioate
SMILES	C(=CC(=O)[O-])C(=CC(=O)CC(=O)[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/h1-3,9H,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/h1-3,9H,4H2,(H,11,12)(H,13,14)/b2-1-,5-3-
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:20nCCCCCCCCOOOO-OO-HHHHHH/rB:w1;s1;s2;;;w3s5;s5s6;d4;d6;s3;s4;d5;s6;s1;s2;s7;s8;s8;s11;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-4,1.7321,0;-1.5,.866,0;-3,1.7321,0;1,-1.7321,0;-4.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;-1.5,2.5981,0;-4.5,.866,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-3,1.2321,0;-3,2.2321,0;-.25,2.1651,0;
Duplicates	ChEBI17105_t1;ChEBI18034_t1;ChEBI30907_t1;ChEBI47904_t1;ChEBI133872_p7;ChEBI133882_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17105_t1.sdf