CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1506_t1 (357)

Formula C₇H₄O₆

MW 184.1

InChIKey BDELIVZMHJIBBD-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 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 0.08

logP -0.2772

PSA 111.9

MR 40.1304

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.25302

PM7_Total_Energy_ev -2686.83471

PM7_Electronic_Energy_ev -11609.69627

PM7_Dipole_Debye 4.89347

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.874

PM7_LUMO_Energy_ev 5.508

PM7_COSMO_Area_square_ang 200.79

PM7_COSMO_Volue_cubic_ang 194.66

PM7_Electron_Affinity_ev -5.508

PM7_Ionization_Energy_ev 2.874

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev 1.317

PM7_Electronigativity_ev -1.317

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 0.2069302075876879

OPENEYE_Name (2~{Z},5~{E})-2-hydroxy-4-oxo-hepta-2,5-dienedioate

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

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

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

AuxInfo 1/1/N:1,2,7,3,4,5,6,8,9,10,12,11,13/E:(10,11)(12,13)/F:m/E:m/rA:17nCCCCCCCOOOOO-O-HHHH/rB:w1;s1;;s2;s4;s3w4;d3;s4;d5;d6;s5;s6;s1;s2;s7;s9;/rC:;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;0,-1.7321,0;-1.5,2.5981,0;0,1.7321,0;-1.5,.866,0;0,3.4641,0;1,-1.7321,0;-2,3.4641,0;-.5,-2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;.5,1.7321,0;-.25,3.8971,0;

Duplicates ChEBI1506_t1;ChEBI16727_t1;ChEBI16854_t1;ChEBI30859_t1;ChEBI47940_t1;ChEBI47941_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t1.sdf

Formula	C₇H₄O₆
MW	184.1
InChIKey	BDELIVZMHJIBBD-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	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	0.08
logP	-0.2772
PSA	111.9
MR	40.1304
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.25302
PM7_Total_Energy_ev	-2686.83471
PM7_Electronic_Energy_ev	-11609.69627
PM7_Dipole_Debye	4.89347
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.874
PM7_LUMO_Energy_ev	5.508
PM7_COSMO_Area_square_ang	200.79
PM7_COSMO_Volue_cubic_ang	194.66
PM7_Electron_Affinity_ev	-5.508
PM7_Ionization_Energy_ev	2.874
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	1.317
PM7_Electronigativity_ev	-1.317
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	0.2069302075876879
OPENEYE_Name	(2~{Z},5~{E})-2-hydroxy-4-oxo-hepta-2,5-dienedioate
SMILES	C(=CC(=O)[O-])C(=O)C=C(C(=O)[O-])O
Canonical_SMILES	O=C(/C=C(/C(=O)O)O)/C=C/C(=O)O
InChI	1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-3,9H,(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/h1-3,9H,(H,10,11)(H,12,13)/b2-1+,5-3-
AuxInfo	1/1/N:1,2,7,3,4,5,6,8,9,10,12,11,13/E:(10,11)(12,13)/F:m/E:m/rA:17nCCCCCCCOOOOO-O-HHHH/rB:w1;s1;;s2;s4;s3w4;d3;s4;d5;d6;s5;s6;s1;s2;s7;s9;/rC:;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;0,-1.7321,0;-1.5,2.5981,0;0,1.7321,0;-1.5,.866,0;0,3.4641,0;1,-1.7321,0;-2,3.4641,0;-.5,-2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;.5,1.7321,0;-.25,3.8971,0;
Duplicates	ChEBI1506_t1;ChEBI16727_t1;ChEBI16854_t1;ChEBI30859_t1;ChEBI47940_t1;ChEBI47941_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t1.sdf