CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15593_s0_t0 (4997)

Formula C₆H₃O₈

MW 203.08

InChIKey YILAUJBAPQXZGM-GTPQJXEBNA-K

Entry_Date 2023-11-01

Net_Charge -3

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 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.77

logP -2.2136

PSA 149.2

MR 37.6332

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.09762

PM7_Total_Energy_ev -3137.39114

PM7_Electronic_Energy_ev -14917.69679

PM7_Dipole_Debye 3.85361

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.531

PM7_LUMO_Energy_ev 11.028

PM7_COSMO_Area_square_ang 193.44

PM7_COSMO_Volue_cubic_ang 202.38

PM7_Electron_Affinity_ev -11.028

PM7_Ionization_Energy_ev -1.531

PM7_Energy_Gap_ev 9.497

PM7_Global_Hardness_ev 4.7485

PM7_Global_Softness_ev 0.21059281878487943

PM7_Chemical_Potential_ev 6.2795

PM7_Electronigativity_ev -6.2795

PM7_Back_Donation_Energy_ev -1.187125

PM7_Electrophilicity_ev 4.152060677055912

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

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)/p-3/fC6H3O8/q-3

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:5,6,1,3,4,2,14,10,8,12,9,13,7,11/E:(9,10)(11,12)(13,14)/F:m/E:m/rA:17cCCCCCCO-O-O-OOOOOHHH/rB:s1;;;s1s3;s4s5;s2;s3;s4;d1;d2;d3;d4;s6;s5;s6;s14;/rC:;-.5,-.866,0;.366,1.366,0;-2.2321,-.134,0;-.5,.866,0;-1.366,.366,0;0,-1.7321,0;1.2321,.866,0;-2.2321,-1.134,0;1,0,0;-1.5,-.866,0;.366,2.366,0;-3.0981,.366,0;-1.866,1.2321,0;-.75,1.299,0;-1.116,-.067,0;-2.366,1.2321,0;

Duplicates ChEBI15593_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t0.sdf

Formula	C₆H₃O₈
MW	203.08
InChIKey	YILAUJBAPQXZGM-GTPQJXEBNA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.77
logP	-2.2136
PSA	149.2
MR	37.6332
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.09762
PM7_Total_Energy_ev	-3137.39114
PM7_Electronic_Energy_ev	-14917.69679
PM7_Dipole_Debye	3.85361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.531
PM7_LUMO_Energy_ev	11.028
PM7_COSMO_Area_square_ang	193.44
PM7_COSMO_Volue_cubic_ang	202.38
PM7_Electron_Affinity_ev	-11.028
PM7_Ionization_Energy_ev	-1.531
PM7_Energy_Gap_ev	9.497
PM7_Global_Hardness_ev	4.7485
PM7_Global_Softness_ev	0.21059281878487943
PM7_Chemical_Potential_ev	6.2795
PM7_Electronigativity_ev	-6.2795
PM7_Back_Donation_Energy_ev	-1.187125
PM7_Electrophilicity_ev	4.152060677055912
OPENEYE_Name	(1~{S},2~{R})-1-hydroxy-3-oxo-propane-1,2,3-tricarboxylate
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)/p-3/fC6H3O8/q-3
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:5,6,1,3,4,2,14,10,8,12,9,13,7,11/E:(9,10)(11,12)(13,14)/F:m/E:m/rA:17cCCCCCCO-O-O-OOOOOHHH/rB:s1;;;s1s3;s4s5;s2;s3;s4;d1;d2;d3;d4;s6;s5;s6;s14;/rC:;-.5,-.866,0;.366,1.366,0;-2.2321,-.134,0;-.5,.866,0;-1.366,.366,0;0,-1.7321,0;1.2321,.866,0;-2.2321,-1.134,0;1,0,0;-1.5,-.866,0;.366,2.366,0;-3.0981,.366,0;-1.866,1.2321,0;-.75,1.299,0;-1.116,-.067,0;-2.366,1.2321,0;
Duplicates	ChEBI15593_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15593_s0_t0.sdf