CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18046_t1 (6788)

Formula C₇H₄O₆

MW 184.1

InChIKey AXRIGONNYQSEEC-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 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 -0.65

logP -0.7599

PSA 108.74

MR 39.2326

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.1654

PM7_Total_Energy_ev -2686.11578

PM7_Electronic_Energy_ev -11981.50326

PM7_Dipole_Debye 9.49589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.781

PM7_LUMO_Energy_ev 5.968

PM7_COSMO_Area_square_ang 197.66

PM7_COSMO_Volue_cubic_ang 198.24

PM7_Electron_Affinity_ev -5.968

PM7_Ionization_Energy_ev 1.781

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev 2.0935

PM7_Electronigativity_ev -2.0935

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 0.5655881081429862

OPENEYE_Name (~{Z})-4-oxo-2-(2-oxoethyl)pent-2-enedioate

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

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

InChI 1/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h2-3H,1H2,(H,10,11)(H,12,13)/p-2/fC7H4O6/q-2

InChI_3D 1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h2-3H,1H2,(H,10,11)(H,12,13)/b4-3-

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,11,9,12,10,13/E:(10,11)(12,13)/F:m/E:m/rA:17nCCCCCCCOOOOO-O-HHHH/rB:;s1;s1w2;s2;s4;s5;d3;d6;d7;d5;s6;s7;s1;s1;s2;s3;/rC:;-1.5,.866,0;1,0,0;-1,0,0;-2.5,.866,0;-1.5,-.866,0;-3,1.7321,0;1.5,-.866,0;-2.5,-.866,0;-2.5,2.5981,0;-3,0,0;-1,-1.7321,0;-4,1.7321,0;0,-.5,0;0,.5,0;-1.25,1.299,0;1.25,.433,0;

Duplicates ChEBI18046_t1;ChEBI58358_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t1.sdf

Formula	C₇H₄O₆
MW	184.1
InChIKey	AXRIGONNYQSEEC-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	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	-0.65
logP	-0.7599
PSA	108.74
MR	39.2326
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.1654
PM7_Total_Energy_ev	-2686.11578
PM7_Electronic_Energy_ev	-11981.50326
PM7_Dipole_Debye	9.49589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.781
PM7_LUMO_Energy_ev	5.968
PM7_COSMO_Area_square_ang	197.66
PM7_COSMO_Volue_cubic_ang	198.24
PM7_Electron_Affinity_ev	-5.968
PM7_Ionization_Energy_ev	1.781
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	2.0935
PM7_Electronigativity_ev	-2.0935
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	0.5655881081429862
OPENEYE_Name	(~{Z})-4-oxo-2-(2-oxoethyl)pent-2-enedioate
SMILES	C(C=O)C(=CC(=O)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	O=CC/C(=C/C(=O)C(=O)O)/C(=O)O
InChI	1/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h2-3H,1H2,(H,10,11)(H,12,13)/p-2/fC7H4O6/q-2
InChI_3D	1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h2-3H,1H2,(H,10,11)(H,12,13)/b4-3-
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,11,9,12,10,13/E:(10,11)(12,13)/F:m/E:m/rA:17nCCCCCCCOOOOO-O-HHHH/rB:;s1;s1w2;s2;s4;s5;d3;d6;d7;d5;s6;s7;s1;s1;s2;s3;/rC:;-1.5,.866,0;1,0,0;-1,0,0;-2.5,.866,0;-1.5,-.866,0;-3,1.7321,0;1.5,-.866,0;-2.5,-.866,0;-2.5,2.5981,0;-3,0,0;-1,-1.7321,0;-4,1.7321,0;0,-.5,0;0,.5,0;-1.25,1.299,0;1.25,.433,0;
Duplicates	ChEBI18046_t1;ChEBI58358_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18046_t1.sdf