CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16950 (6027)

Formula C₆H₁₀O₅

MW 162.14

InChIKey FRIWJYNKZPJVRL-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP -1.2281

PSA 94.83

MR 35.2514

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.47927

PM7_Total_Energy_ev -2348.64389

PM7_Electronic_Energy_ev -11055.56181

PM7_Dipole_Debye 2.37147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 187.12

PM7_COSMO_Volue_cubic_ang 187.34

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 9.686

PM7_Global_Hardness_ev 4.843

PM7_Global_Softness_ev 0.20648358455502788

PM7_Chemical_Potential_ev -5.835

PM7_Electronigativity_ev 5.835

PM7_Back_Donation_Energy_ev -1.21075

PM7_Electrophilicity_ev 3.5150965310757796

OPENEYE_Name (4~{S},5~{S})-4,5-dihydroxy-2-oxo-hexanoic acid

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

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

InChI 1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,10,11,7,8,9/E:(10,11)/F:3,4,5,6,1,2,10,11,7,9,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;s2;s5;s6;s3;s3;s3;s4;s4;s5;s6;s9;s10;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.366,2.0981,0;-.134,2.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.067,2.8481,0;-1.433,1.4821,0;-.25,-2.1651,0;-2.799,2.3481,0;.299,1.9821,0;

Duplicates ChEBI16950;ChEBI18078;ChEBI18104

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16950.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16950.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16950.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	FRIWJYNKZPJVRL-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	-1.2281
PSA	94.83
MR	35.2514
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.47927
PM7_Total_Energy_ev	-2348.64389
PM7_Electronic_Energy_ev	-11055.56181
PM7_Dipole_Debye	2.37147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	187.12
PM7_COSMO_Volue_cubic_ang	187.34
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	9.686
PM7_Global_Hardness_ev	4.843
PM7_Global_Softness_ev	0.20648358455502788
PM7_Chemical_Potential_ev	-5.835
PM7_Electronigativity_ev	5.835
PM7_Back_Donation_Energy_ev	-1.21075
PM7_Electrophilicity_ev	3.5150965310757796
OPENEYE_Name	(4~{S},5~{S})-4,5-dihydroxy-2-oxo-hexanoic acid
SMILES	C(=O)(C(=O)O)CC(C(C)O)O
Canonical_SMILES	C[C@@H]([C@H](CC(=O)C(=O)O)O)O
InChI	1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,10,11,7,8,9/E:(10,11)/F:3,4,5,6,1,2,10,11,7,9,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;s2;s5;s6;s3;s3;s3;s4;s4;s5;s6;s9;s10;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.366,2.0981,0;-.134,2.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.067,2.8481,0;-1.433,1.4821,0;-.25,-2.1651,0;-2.799,2.3481,0;.299,1.9821,0;
Duplicates	ChEBI16950;ChEBI18078;ChEBI18104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16950.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16950.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16950.sdf