CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1506_t0 (356)

Formula C₇H₆O₆

MW 186.12

InChIKey AZCFLHZUFANAOR-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -0.7599

PSA 108.74

MR 39.2326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.47241

PM7_Total_Energy_ev -2712.13484

PM7_Electronic_Energy_ev -12392.7133

PM7_Dipole_Debye 1.52582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.843

PM7_LUMO_Energy_ev -1.636

PM7_COSMO_Area_square_ang 203.23

PM7_COSMO_Volue_cubic_ang 201.05

PM7_Electron_Affinity_ev 1.636

PM7_Ionization_Energy_ev 10.843

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -6.2395

PM7_Electronigativity_ev 6.2395

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 4.22845229173455

OPENEYE_Name (~{E})-4,6-dioxohept-2-enedioic acid

SMILES C(=CC(=O)O)C(=O)CC(=O)C(=O)O

Canonical_SMILES O=C(CC(=O)C(=O)O)/C=C/C(=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)/f/h10,12H

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:1,2,7,3,4,5,6,8,9,10,12,11,13/E:(10,11)(12,13)/F:1,2,7,3,4,5,6,8,9,12,10,13,11/rA:19nCCCCCCCOOOOOOHHHHHH/rB:w1;s1;;s2;s4;s3s4;d3;d4;d5;d6;s5;s6;s1;s2;s7;s7;s12;s13;/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;2,1.7321,0;-.5,-2.5981,0;2,3.4641,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;2.5,3.4641,0;

Duplicates ChEBI1506_t0;ChEBI30859_t0;ChEBI47940_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t0.sdf

Formula	C₇H₆O₆
MW	186.12
InChIKey	AZCFLHZUFANAOR-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-0.7599
PSA	108.74
MR	39.2326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.47241
PM7_Total_Energy_ev	-2712.13484
PM7_Electronic_Energy_ev	-12392.7133
PM7_Dipole_Debye	1.52582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.843
PM7_LUMO_Energy_ev	-1.636
PM7_COSMO_Area_square_ang	203.23
PM7_COSMO_Volue_cubic_ang	201.05
PM7_Electron_Affinity_ev	1.636
PM7_Ionization_Energy_ev	10.843
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-6.2395
PM7_Electronigativity_ev	6.2395
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	4.22845229173455
OPENEYE_Name	(~{E})-4,6-dioxohept-2-enedioic acid
SMILES	C(=CC(=O)O)C(=O)CC(=O)C(=O)O
Canonical_SMILES	O=C(CC(=O)C(=O)O)/C=C/C(=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)/f/h10,12H
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:1,2,7,3,4,5,6,8,9,10,12,11,13/E:(10,11)(12,13)/F:1,2,7,3,4,5,6,8,9,12,10,13,11/rA:19nCCCCCCCOOOOOOHHHHHH/rB:w1;s1;;s2;s4;s3s4;d3;d4;d5;d6;s5;s6;s1;s2;s7;s7;s12;s13;/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;2,1.7321,0;-.5,-2.5981,0;2,3.4641,0;.5,0,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-.25,-3.0311,0;2.5,3.4641,0;
Duplicates	ChEBI1506_t0;ChEBI30859_t0;ChEBI47940_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1506_t0.sdf