CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16727_t0 (5851)

Formula C₇H₄O₆

MW 184.1

InChIKey AZCFLHZUFANAOR-FQWKNDJDNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

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 -0.51

logP -0.7599

PSA 108.74

MR 39.2326

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.86081

PM7_Total_Energy_ev -2686.62023

PM7_Electronic_Energy_ev -12127.83938

PM7_Dipole_Debye 0.89005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.317

PM7_LUMO_Energy_ev 6.66

PM7_COSMO_Area_square_ang 192.78

PM7_COSMO_Volue_cubic_ang 196.89

PM7_Electron_Affinity_ev -6.66

PM7_Ionization_Energy_ev 2.317

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev 2.1715

PM7_Electronigativity_ev -2.1715

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 0.5252770691767851

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

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

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

InChI 1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/fC7H4O6/q-2

InChI_3D 1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-

AuxInfo 1/1/N:1,2,7,3,4,5,6,10,11,8,12,9,13/E:(10,11)(12,13)/F:m/E:m/rA:17nCCCCCCCO-O-OOOOHHHH/rB:w1;s1;;s2;s4;s3s4;s5;s6;d3;d4;d5;d6;s1;s2;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;.5,2.5981,0;0,-1.7321,0;1.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;2,3.4641,0;-1.5,.866,0;0,3.4641,0;1,-1.7321,0;2,1.7321,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;

Duplicates ChEBI16727_t0;ChEBI16854_t0;ChEBI47941_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16727_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16727_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16727_t0.sdf

Formula	C₇H₄O₆
MW	184.1
InChIKey	AZCFLHZUFANAOR-FQWKNDJDNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
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	-0.51
logP	-0.7599
PSA	108.74
MR	39.2326
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.86081
PM7_Total_Energy_ev	-2686.62023
PM7_Electronic_Energy_ev	-12127.83938
PM7_Dipole_Debye	0.89005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.317
PM7_LUMO_Energy_ev	6.66
PM7_COSMO_Area_square_ang	192.78
PM7_COSMO_Volue_cubic_ang	196.89
PM7_Electron_Affinity_ev	-6.66
PM7_Ionization_Energy_ev	2.317
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	2.1715
PM7_Electronigativity_ev	-2.1715
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	0.5252770691767851
OPENEYE_Name	(~{Z})-4,6-dioxohept-2-enedioate
SMILES	C(=CC(=O)[O-])C(=O)CC(=O)C(=O)[O-]
Canonical_SMILES	O=C(CC(=O)C(=O)O)/C=CC(=O)O
InChI	1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/fC7H4O6/q-2
InChI_3D	1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-
AuxInfo	1/1/N:1,2,7,3,4,5,6,10,11,8,12,9,13/E:(10,11)(12,13)/F:m/E:m/rA:17nCCCCCCCO-O-OOOOHHHH/rB:w1;s1;;s2;s4;s3s4;s5;s6;d3;d4;d5;d6;s1;s2;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;.5,2.5981,0;0,-1.7321,0;1.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;2,3.4641,0;-1.5,.866,0;0,3.4641,0;1,-1.7321,0;2,1.7321,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;
Duplicates	ChEBI16727_t0;ChEBI16854_t0;ChEBI47941_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16727_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16727_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16727_t0.sdf