CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15749 (5140)

Formula C₇H₆O₆

MW 186.12

InChIKey KJOVGYUGXHIVAY-SOMQBULBNA-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 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP -0.2772

PSA 111.9

MR 40.1304

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.76193

PM7_Total_Energy_ev -2712.41866

PM7_Electronic_Energy_ev -12952.4345

PM7_Dipole_Debye 1.20264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.956

PM7_LUMO_Energy_ev -1.621

PM7_COSMO_Area_square_ang 193.13

PM7_COSMO_Volue_cubic_ang 198.26

PM7_Electron_Affinity_ev 1.621

PM7_Ionization_Energy_ev 10.956

PM7_Energy_Gap_ev 9.335

PM7_Global_Hardness_ev 4.6675

PM7_Global_Softness_ev 0.21424745581146223

PM7_Chemical_Potential_ev -6.2885

PM7_Electronigativity_ev 6.2885

PM7_Back_Donation_Energy_ev -1.166875

PM7_Electrophilicity_ev 4.236232699517943

OPENEYE_Name (1~{E},3~{Z})-buta-1,3-diene-1,2,4-tricarboxylic acid

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

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

InChI 1/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H

InChI_3D 1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,12,10,13/E:(8,9)(10,11)(12,13)/F:1,2,3,4,5,6,7,11,8,12,9,13,10/rA:19nCCCCCCCOOOOOOHHHHHH/rB:w1;;s1w3;s2;s3;s4;d5;d6;d7;s5;s6;s7;s1;s2;s3;s11;s12;s13;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-1.5,.866,0;1,-1.7321,0;1.5,.866,0;-2,0,0;-.5,-2.5981,0;1.5,2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-.25,-3.0311,0;2,2.5981,0;-2.5,1.7321,0;

Duplicates ChEBI15749

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15749.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15749.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15749.sdf

Formula	C₇H₆O₆
MW	186.12
InChIKey	KJOVGYUGXHIVAY-SOMQBULBNA-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	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	-0.2772
PSA	111.9
MR	40.1304
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.76193
PM7_Total_Energy_ev	-2712.41866
PM7_Electronic_Energy_ev	-12952.4345
PM7_Dipole_Debye	1.20264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.956
PM7_LUMO_Energy_ev	-1.621
PM7_COSMO_Area_square_ang	193.13
PM7_COSMO_Volue_cubic_ang	198.26
PM7_Electron_Affinity_ev	1.621
PM7_Ionization_Energy_ev	10.956
PM7_Energy_Gap_ev	9.335
PM7_Global_Hardness_ev	4.6675
PM7_Global_Softness_ev	0.21424745581146223
PM7_Chemical_Potential_ev	-6.2885
PM7_Electronigativity_ev	6.2885
PM7_Back_Donation_Energy_ev	-1.166875
PM7_Electrophilicity_ev	4.236232699517943
OPENEYE_Name	(1~{E},3~{Z})-buta-1,3-diene-1,2,4-tricarboxylic acid
SMILES	C(=CC(=O)O)C(=CC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)/C=CC(=C/C(=O)O)C(=O)O
InChI	1/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H
InChI_3D	1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,12,10,13/E:(8,9)(10,11)(12,13)/F:1,2,3,4,5,6,7,11,8,12,9,13,10/rA:19nCCCCCCCOOOOOOHHHHHH/rB:w1;;s1w3;s2;s3;s4;d5;d6;d7;s5;s6;s7;s1;s2;s3;s11;s12;s13;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;0,-1.7321,0;1,1.7321,0;-1.5,.866,0;1,-1.7321,0;1.5,.866,0;-2,0,0;-.5,-2.5981,0;1.5,2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;-.25,-3.0311,0;2,2.5981,0;-2.5,1.7321,0;
Duplicates	ChEBI15749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15749.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15749.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15749.sdf