CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31082_t1 (9110)

Formula C₉H₆O₆

MW 210.14

InChIKey IEOINTFLFBJHJE-JZAVWBEUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 3

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 0.23

logP -0.2037

PSA 108.74

MR 48.3726

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.75372

PM7_Total_Energy_ev -2959.55563

PM7_Electronic_Energy_ev -13645.11078

PM7_Dipole_Debye 4.61721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.201

PM7_LUMO_Energy_ev 4.725

PM7_COSMO_Area_square_ang 238.57

PM7_COSMO_Volue_cubic_ang 234.97

PM7_Electron_Affinity_ev -4.725

PM7_Ionization_Energy_ev 3.201

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev 0.762

PM7_Electronigativity_ev -0.762

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 0.07325813777441333

OPENEYE_Name (2~{E},5~{E})-4,8-dioxonona-2,5-dienedioate

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

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

InChI 1/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-2,4-5H,3H2,(H,12,13)(H,14,15)/p-2/fC9H6O6/q-2

InChI_3D 1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-2,4-5H,3H2,(H,12,13)(H,14,15)/b2-1+,5-4+

AuxInfo 1/1/N:1,2,5,3,4,7,6,8,9,10,13,11,14,12,15/E:(12,13)(14,15)/F:m/E:m/rA:21nCCCCCCCCCOOOOO-O-HHHHHH/rB:w1;;w3;s1;s5;s2s3;s4;s6;d7;d8;d9;d6;s8;s9;s1;s2;s3;s4;s5;s5;/rC:;-.5,-.866,0;-.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-.5,-4.3301,0;-2,1.7321,0;1,-1.7321,0;-1.5,-4.3301,0;-2.5,.866,0;-.5,2.5981,0;0,-5.1962,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;-1,-2.5981,0;.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;

Duplicates ChEBI31082_t1;ChEBI58637_t1;ChEBI61450_t1;ChEBI61467_t1;ChEBI66888_t1;ChEBI66939_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t1.sdf

Formula	C₉H₆O₆
MW	210.14
InChIKey	IEOINTFLFBJHJE-JZAVWBEUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	3
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	0.23
logP	-0.2037
PSA	108.74
MR	48.3726
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.75372
PM7_Total_Energy_ev	-2959.55563
PM7_Electronic_Energy_ev	-13645.11078
PM7_Dipole_Debye	4.61721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.201
PM7_LUMO_Energy_ev	4.725
PM7_COSMO_Area_square_ang	238.57
PM7_COSMO_Volue_cubic_ang	234.97
PM7_Electron_Affinity_ev	-4.725
PM7_Ionization_Energy_ev	3.201
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	0.762
PM7_Electronigativity_ev	-0.762
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	0.07325813777441333
OPENEYE_Name	(2~{E},5~{E})-4,8-dioxonona-2,5-dienedioate
SMILES	C(=CC(=O)C=CC(=O)[O-])CC(=O)C(=O)[O-]
Canonical_SMILES	O=C(/C=C/C(=O)O)/C=C/CC(=O)C(=O)O
InChI	1/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-2,4-5H,3H2,(H,12,13)(H,14,15)/p-2/fC9H6O6/q-2
InChI_3D	1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-2,4-5H,3H2,(H,12,13)(H,14,15)/b2-1+,5-4+
AuxInfo	1/1/N:1,2,5,3,4,7,6,8,9,10,13,11,14,12,15/E:(12,13)(14,15)/F:m/E:m/rA:21nCCCCCCCCCOOOOO-O-HHHHHH/rB:w1;;w3;s1;s5;s2s3;s4;s6;d7;d8;d9;d6;s8;s9;s1;s2;s3;s4;s5;s5;/rC:;-.5,-.866,0;-.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-.5,-4.3301,0;-2,1.7321,0;1,-1.7321,0;-1.5,-4.3301,0;-2.5,.866,0;-.5,2.5981,0;0,-5.1962,0;-2.5,2.5981,0;.5,0,0;-1,-.866,0;-1,-2.5981,0;.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;
Duplicates	ChEBI31082_t1;ChEBI58637_t1;ChEBI61450_t1;ChEBI61467_t1;ChEBI66888_t1;ChEBI66939_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31082_t1.sdf