CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16278_s0_t0 (5518)

Formula C₆H₈O₆

MW 176.13

InChIKey DVIFFQAOYQDXGL-CLBBIOQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

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 -2.45

logP -1.1342

PSA 111.9

MR 35.8614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.0034

PM7_Total_Energy_ev -2617.50102

PM7_Electronic_Energy_ev -12021.8774

PM7_Dipole_Debye 1.42071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.783

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 194.9

PM7_COSMO_Volue_cubic_ang 193.44

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 10.783

PM7_Energy_Gap_ev 10.347

PM7_Global_Hardness_ev 5.1735

PM7_Global_Softness_ev 0.19329274185754325

PM7_Chemical_Potential_ev -5.6095

PM7_Electronigativity_ev 5.6095

PM7_Back_Donation_Energy_ev -1.293375

PM7_Electrophilicity_ev 3.0411220885280756

OPENEYE_Name (2~{R})-2-hydroxy-3-oxo-hexanedioic acid

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

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

InChI 1/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/f/h8,11H

InChI_3D 1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/t5-/m1/s1

AuxInfo 1/1/N:4,5,1,2,6,3,7,8,10,12,9,11/E:(8,9)(11,12)/F:4,5,1,2,6,3,7,10,8,12,11,9/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:;;s1;s2s4;s1s3;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;-1.5,-2.5981,0;-1,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-2,1.7321,0;-1,-3.4641,0;-.5,2.5981,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,.616,0;-1.25,-3.8971,0;-.75,3.0311,0;.799,1.116,0;

Duplicates ChEBI16278_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t0.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	DVIFFQAOYQDXGL-CLBBIOQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
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	-2.45
logP	-1.1342
PSA	111.9
MR	35.8614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.0034
PM7_Total_Energy_ev	-2617.50102
PM7_Electronic_Energy_ev	-12021.8774
PM7_Dipole_Debye	1.42071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.783
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	194.9
PM7_COSMO_Volue_cubic_ang	193.44
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	10.783
PM7_Energy_Gap_ev	10.347
PM7_Global_Hardness_ev	5.1735
PM7_Global_Softness_ev	0.19329274185754325
PM7_Chemical_Potential_ev	-5.6095
PM7_Electronigativity_ev	5.6095
PM7_Back_Donation_Energy_ev	-1.293375
PM7_Electrophilicity_ev	3.0411220885280756
OPENEYE_Name	(2~{R})-2-hydroxy-3-oxo-hexanedioic acid
SMILES	C(=O)(CCC(=O)O)C(C(=O)O)O
Canonical_SMILES	OC(=O)CCC(=O)[C@H](C(=O)O)O
InChI	1/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/f/h8,11H
InChI_3D	1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/t5-/m1/s1
AuxInfo	1/1/N:4,5,1,2,6,3,7,8,10,12,9,11/E:(8,9)(11,12)/F:4,5,1,2,6,3,7,10,8,12,11,9/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:;;s1;s2s4;s1s3;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;-1.5,-2.5981,0;-1,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-2,1.7321,0;-1,-3.4641,0;-.5,2.5981,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,.616,0;-1.25,-3.8971,0;-.75,3.0311,0;.799,1.116,0;
Duplicates	ChEBI16278_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16278_s0_t0.sdf