CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30926_s0_t0 (9001)

Formula C₆H₆O₈

MW 206.11

InChIKey YILAUJBAPQXZGM-KPFGWCCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.34

logP -2.2136

PSA 149.2

MR 37.6332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.62582

PM7_Total_Energy_ev -3180.65453

PM7_Electronic_Energy_ev -15966.97189

PM7_Dipole_Debye 1.40899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.921

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 197.11

PM7_COSMO_Volue_cubic_ang 206.83

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 10.921

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -6.0445

PM7_Electronigativity_ev 6.0445

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 3.746127371065313

OPENEYE_Name (1~{S},2~{R})-1-hydroxy-3-oxo-propane-1,2,3-tricarboxylic acid

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

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

InChI 1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H

InChI_3D 1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/t1-,2+/m1/s1

AuxInfo 1/1/N:5,6,1,3,4,2,14,7,9,12,10,13,8,11/E:(9,10)(11,12)(13,14)/F:5,6,1,3,4,2,14,7,12,9,13,10,11,8/rA:20cCCCCCCOOOOOOOOHHHHHH/rB:s1;;;s1s3;s4s5;d1;d2;d3;d4;s2;s3;s4;s6;s5;s6;s11;s12;s13;s14;/rC:;-.5,-.866,0;.366,1.366,0;-2.2321,-.134,0;-.5,.866,0;-1.366,.366,0;1,0,0;-1.5,-.866,0;.366,2.366,0;-3.0981,.366,0;0,-1.7321,0;1.2321,.866,0;-2.2321,-1.134,0;-1.866,1.2321,0;-.75,1.299,0;-1.116,-.067,0;-.25,-2.1651,0;1.6651,1.116,0;-2.6651,-1.384,0;-2.366,1.2321,0;

Duplicates ChEBI30926_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30926_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30926_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30926_s0_t0.sdf

Formula	C₆H₆O₈
MW	206.11
InChIKey	YILAUJBAPQXZGM-KPFGWCCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.34
logP	-2.2136
PSA	149.2
MR	37.6332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.62582
PM7_Total_Energy_ev	-3180.65453
PM7_Electronic_Energy_ev	-15966.97189
PM7_Dipole_Debye	1.40899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.921
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	197.11
PM7_COSMO_Volue_cubic_ang	206.83
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	10.921
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-6.0445
PM7_Electronigativity_ev	6.0445
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	3.746127371065313
OPENEYE_Name	(1~{S},2~{R})-1-hydroxy-3-oxo-propane-1,2,3-tricarboxylic acid
SMILES	C(=O)(C(=O)O)C(C(=O)O)C(C(=O)O)O
Canonical_SMILES	OC(=O)[C@@H](C(=O)C(=O)O)[C@@H](C(=O)O)O
InChI	1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H
InChI_3D	1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/t1-,2+/m1/s1
AuxInfo	1/1/N:5,6,1,3,4,2,14,7,9,12,10,13,8,11/E:(9,10)(11,12)(13,14)/F:5,6,1,3,4,2,14,7,12,9,13,10,11,8/rA:20cCCCCCCOOOOOOOOHHHHHH/rB:s1;;;s1s3;s4s5;d1;d2;d3;d4;s2;s3;s4;s6;s5;s6;s11;s12;s13;s14;/rC:;-.5,-.866,0;.366,1.366,0;-2.2321,-.134,0;-.5,.866,0;-1.366,.366,0;1,0,0;-1.5,-.866,0;.366,2.366,0;-3.0981,.366,0;0,-1.7321,0;1.2321,.866,0;-2.2321,-1.134,0;-1.866,1.2321,0;-.75,1.299,0;-1.116,-.067,0;-.25,-2.1651,0;1.6651,1.116,0;-2.6651,-1.384,0;-2.366,1.2321,0;
Duplicates	ChEBI30926_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30926_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30926_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30926_s0_t0.sdf