CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15623_t1 (5034)

Formula C₆H₇O₆

MW 175.12

InChIKey PGFQSDJEGRJINX-KFDNJBJUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.18

logP -0.6515

PSA 115.06

MR 36.7592

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.20913

PM7_Total_Energy_ev -2604.83377

PM7_Electronic_Energy_ev -11825.59915

PM7_Dipole_Debye 10.95324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.267

PM7_LUMO_Energy_ev 2.337

PM7_COSMO_Area_square_ang 190.24

PM7_COSMO_Volue_cubic_ang 187.58

PM7_Electron_Affinity_ev -2.337

PM7_Ionization_Energy_ev 5.267

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -1.465

PM7_Electronigativity_ev 1.465

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 0.28224947396107314

OPENEYE_Name (~{Z},2~{S})-2,5,6-trihydroxy-4-oxo-hex-5-enoate

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

Canonical_SMILES O/C=C(/C(=O)C[C@@H](C(=O)O)O)O

InChI 1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2,4,7,9-10H,1H2,(H,11,12)/p-1/fC6H7O6/q-1

InChI_3D 1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2,4,7,9-10H,1H2,(H,11,12)/b5-2-/t4-/m0/s1

AuxInfo 1/1/N:4,5,6,1,3,2,11,12,7,9,8,10/E:(11,12)/F:m/E:m/rA:19cCCCCCCOOOO-OOHHHHHHH/rB:s1;;s1;w3;s3s4;s1;d2;s3;s2;s5;d6;s1;s4;s4;s5;s7;s9;s11;/rC:;1,0,0;-2.5,.866,0;-1,0,0;-2,1.7321,0;-2,0,0;0,-1,0;1.5,-.866,0;-3.5,.866,0;1.5,.866,0;-2.5,2.5981,0;-2.5,-.866,0;0,.5,0;-1,-.5,0;-1,.5,0;-1.5,1.7321,0;.433,-1.25,0;-3.75,1.299,0;-2.25,3.0311,0;

Duplicates ChEBI15623_t1;ChEBI29071_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t1.sdf

Formula	C₆H₇O₆
MW	175.12
InChIKey	PGFQSDJEGRJINX-KFDNJBJUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.18
logP	-0.6515
PSA	115.06
MR	36.7592
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.20913
PM7_Total_Energy_ev	-2604.83377
PM7_Electronic_Energy_ev	-11825.59915
PM7_Dipole_Debye	10.95324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.267
PM7_LUMO_Energy_ev	2.337
PM7_COSMO_Area_square_ang	190.24
PM7_COSMO_Volue_cubic_ang	187.58
PM7_Electron_Affinity_ev	-2.337
PM7_Ionization_Energy_ev	5.267
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-1.465
PM7_Electronigativity_ev	1.465
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	0.28224947396107314
OPENEYE_Name	(~{Z},2~{S})-2,5,6-trihydroxy-4-oxo-hex-5-enoate
SMILES	C(C(=O)[O-])(CC(=O)C(=CO)O)O
Canonical_SMILES	O/C=C(/C(=O)C[C@@H](C(=O)O)O)O
InChI	1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2,4,7,9-10H,1H2,(H,11,12)/p-1/fC6H7O6/q-1
InChI_3D	1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2,4,7,9-10H,1H2,(H,11,12)/b5-2-/t4-/m0/s1
AuxInfo	1/1/N:4,5,6,1,3,2,11,12,7,9,8,10/E:(11,12)/F:m/E:m/rA:19cCCCCCCOOOO-OOHHHHHHH/rB:s1;;s1;w3;s3s4;s1;d2;s3;s2;s5;d6;s1;s4;s4;s5;s7;s9;s11;/rC:;1,0,0;-2.5,.866,0;-1,0,0;-2,1.7321,0;-2,0,0;0,-1,0;1.5,-.866,0;-3.5,.866,0;1.5,.866,0;-2.5,2.5981,0;-2.5,-.866,0;0,.5,0;-1,-.5,0;-1,.5,0;-1.5,1.7321,0;.433,-1.25,0;-3.75,1.299,0;-2.25,3.0311,0;
Duplicates	ChEBI15623_t1;ChEBI29071_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t1.sdf