CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17250_s0 (6256)

Formula C₇H₈O₈

MW 220.14

InChIKey RQMCNDRMPZBEOD-KPFGWCCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

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 -3.28

logP -1.6794

PSA 149.2

MR 42.4782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.29732

PM7_Total_Energy_ev -3330.84639

PM7_Electronic_Energy_ev -17840.83233

PM7_Dipole_Debye 3.77482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.692

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 209.6

PM7_COSMO_Volue_cubic_ang 229.48

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 10.692

PM7_Energy_Gap_ev 9.806

PM7_Global_Hardness_ev 4.903

PM7_Global_Softness_ev 0.20395676116663267

PM7_Chemical_Potential_ev -5.789

PM7_Electronigativity_ev 5.789

PM7_Back_Donation_Energy_ev -1.22575

PM7_Electrophilicity_ev 3.417552620844381

OPENEYE_Name (2~{S})-2-hydroxy-4-oxo-butane-1,2,4-tricarboxylic acid

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

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

InChI 1/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H

InChI_3D 1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1

AuxInfo 1/1/N:5,6,1,3,2,4,7,8,10,13,9,12,11,14,15/E:(9,10)(11,12)(13,14)/F:5,6,1,3,2,4,7,8,13,10,12,9,14,11,15/rA:23cCCCCCCCOOOOOOOOHHHHHHHH/rB:s1;;;s1;s3;s4s5s6;d1;d2;d3;d4;s2;s3;s4;s7;s5;s5;s6;s6;s12;s13;s14;s15;/rC:;-.5,-.866,0;-2,3.4641,0;-.134,2.2321,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1.5,4.3301,0;.7321,1.7321,0;0,-1.7321,0;-3,3.4641,0;-.134,3.2321,0;-1.866,1.2321,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-.25,-2.1651,0;-3.25,3.8971,0;.299,3.4821,0;-1.866,.7321,0;

Duplicates ChEBI17250_s0;ChEBI142757

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17250_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17250_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17250_s0.sdf

Formula	C₇H₈O₈
MW	220.14
InChIKey	RQMCNDRMPZBEOD-KPFGWCCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
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	-3.28
logP	-1.6794
PSA	149.2
MR	42.4782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.29732
PM7_Total_Energy_ev	-3330.84639
PM7_Electronic_Energy_ev	-17840.83233
PM7_Dipole_Debye	3.77482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.692
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	209.6
PM7_COSMO_Volue_cubic_ang	229.48
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	10.692
PM7_Energy_Gap_ev	9.806
PM7_Global_Hardness_ev	4.903
PM7_Global_Softness_ev	0.20395676116663267
PM7_Chemical_Potential_ev	-5.789
PM7_Electronigativity_ev	5.789
PM7_Back_Donation_Energy_ev	-1.22575
PM7_Electrophilicity_ev	3.417552620844381
OPENEYE_Name	(2~{S})-2-hydroxy-4-oxo-butane-1,2,4-tricarboxylic acid
SMILES	C(=O)(C(=O)O)CC(C(=O)O)(CC(=O)O)O
Canonical_SMILES	OC(=O)C[C@](C(=O)O)(CC(=O)C(=O)O)O
InChI	1/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H
InChI_3D	1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
AuxInfo	1/1/N:5,6,1,3,2,4,7,8,10,13,9,12,11,14,15/E:(9,10)(11,12)(13,14)/F:5,6,1,3,2,4,7,8,13,10,12,9,14,11,15/rA:23cCCCCCCCOOOOOOOOHHHHHHHH/rB:s1;;;s1;s3;s4s5s6;d1;d2;d3;d4;s2;s3;s4;s7;s5;s5;s6;s6;s12;s13;s14;s15;/rC:;-.5,-.866,0;-2,3.4641,0;-.134,2.2321,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1.5,4.3301,0;.7321,1.7321,0;0,-1.7321,0;-3,3.4641,0;-.134,3.2321,0;-1.866,1.2321,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-.25,-2.1651,0;-3.25,3.8971,0;.299,3.4821,0;-1.866,.7321,0;
Duplicates	ChEBI17250_s0;ChEBI142757
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17250_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17250_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17250_s0.sdf