CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15708 (5099)

Formula C₆H₃O₆

MW 171.09

InChIKey GTZCVFVGUGFEME-MJOGMQGDNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

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 -0.16

logP -0.4433

PSA 111.9

MR 35.7974

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.66245

PM7_Total_Energy_ev -2546.03153

PM7_Electronic_Energy_ev -10777.31635

PM7_Dipole_Debye 2.4603

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.82

PM7_LUMO_Energy_ev 11.506

PM7_COSMO_Area_square_ang 182.83

PM7_COSMO_Volue_cubic_ang 181.76

PM7_Electron_Affinity_ev -11.506

PM7_Ionization_Energy_ev -1.82

PM7_Energy_Gap_ev 9.686

PM7_Global_Hardness_ev 4.843

PM7_Global_Softness_ev 0.20648358455502788

PM7_Chemical_Potential_ev 6.663

PM7_Electronigativity_ev -6.663

PM7_Back_Donation_Energy_ev -1.21075

PM7_Electrophilicity_ev 4.583478112740037

OPENEYE_Name (~{E})-prop-1-ene-1,2,3-tricarboxylate

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

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

InChI 1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/fC6H3O6/q-3

InChI_3D 1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

AuxInfo 1/1/N:1,6,2,3,5,4,7,10,9,12,8,11/E:(7,8)(9,10)(11,12)/F:m/E:m/rA:15nCCCCCCO-O-O-OOOHHH/rB:w1;s1;s2;;s2s5;s3;s4;s5;d3;d4;d5;s1;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-.866,0;-1.5,-.866,0;0,1.7321,0;1,-1.7321,0;-3,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-3,0,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;

Duplicates ChEBI15708;ChEBI16383;ChEBI22210_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15708.sdf

Formula	C₆H₃O₆
MW	171.09
InChIKey	GTZCVFVGUGFEME-MJOGMQGDNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
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	-0.16
logP	-0.4433
PSA	111.9
MR	35.7974
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.66245
PM7_Total_Energy_ev	-2546.03153
PM7_Electronic_Energy_ev	-10777.31635
PM7_Dipole_Debye	2.4603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.82
PM7_LUMO_Energy_ev	11.506
PM7_COSMO_Area_square_ang	182.83
PM7_COSMO_Volue_cubic_ang	181.76
PM7_Electron_Affinity_ev	-11.506
PM7_Ionization_Energy_ev	-1.82
PM7_Energy_Gap_ev	9.686
PM7_Global_Hardness_ev	4.843
PM7_Global_Softness_ev	0.20648358455502788
PM7_Chemical_Potential_ev	6.663
PM7_Electronigativity_ev	-6.663
PM7_Back_Donation_Energy_ev	-1.21075
PM7_Electrophilicity_ev	4.583478112740037
OPENEYE_Name	(~{E})-prop-1-ene-1,2,3-tricarboxylate
SMILES	C(=C(C(=O)[O-])CC(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)C/C(=CC(=O)O)/C(=O)O
InChI	1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/fC6H3O6/q-3
InChI_3D	1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
AuxInfo	1/1/N:1,6,2,3,5,4,7,10,9,12,8,11/E:(7,8)(9,10)(11,12)/F:m/E:m/rA:15nCCCCCCO-O-O-OOOHHH/rB:w1;s1;s2;;s2s5;s3;s4;s5;d3;d4;d5;s1;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-.866,0;-1.5,-.866,0;0,1.7321,0;1,-1.7321,0;-3,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-3,0,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;
Duplicates	ChEBI15708;ChEBI16383;ChEBI22210_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15708.sdf