CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50923 (14574)

Formula C₆H₁₀O₆

MW 178.14

InChIKey HPITTXOWHLWIEK-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP -2.2573

PSA 115.06

MR 36.4132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.73633

PM7_Total_Energy_ev -2643.94162

PM7_Electronic_Energy_ev -12997.14794

PM7_Dipole_Debye 4.26085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.351

PM7_LUMO_Energy_ev 0.309

PM7_COSMO_Area_square_ang 192.3

PM7_COSMO_Volue_cubic_ang 197.23

PM7_Electron_Affinity_ev -0.309

PM7_Ionization_Energy_ev 10.351

PM7_Energy_Gap_ev 10.66

PM7_Global_Hardness_ev 5.33

PM7_Global_Softness_ev 0.18761726078799248

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.3325

PM7_Electrophilicity_ev 2.364956941838649

OPENEYE_Name (3~{R},4~{S},5~{R})-3,4,5-trihydroxy-6-oxo-hexanoic acid

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

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

InChI 1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/f/h10H

InChI_3D 1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/t3-,4+,6+/m1/s1

AuxInfo 1/1/N:3,1,5,4,2,6,7,11,10,8,9,12/E:(10,11)/F:3,1,5,4,2,6,7,11,10,9,8,12/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;s2;s1;s3;s4s5;d1;d2;s2;s4;s5;s6;s1;s3;s3;s4;s5;s6;s9;s10;s11;s12;/rC:;-2.5,-4.3301,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-2,-5.1962,0;-3.5,-4.3301,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-3.75,-4.7631,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;

Duplicates ChEBI50923

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50923.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50923.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50923.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	HPITTXOWHLWIEK-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	-2.2573
PSA	115.06
MR	36.4132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.73633
PM7_Total_Energy_ev	-2643.94162
PM7_Electronic_Energy_ev	-12997.14794
PM7_Dipole_Debye	4.26085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.351
PM7_LUMO_Energy_ev	0.309
PM7_COSMO_Area_square_ang	192.3
PM7_COSMO_Volue_cubic_ang	197.23
PM7_Electron_Affinity_ev	-0.309
PM7_Ionization_Energy_ev	10.351
PM7_Energy_Gap_ev	10.66
PM7_Global_Hardness_ev	5.33
PM7_Global_Softness_ev	0.18761726078799248
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.3325
PM7_Electrophilicity_ev	2.364956941838649
OPENEYE_Name	(3~{R},4~{S},5~{R})-3,4,5-trihydroxy-6-oxo-hexanoic acid
SMILES	C(=O)C(C(C(CC(=O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H](CC(=O)O)O)O)O
InChI	1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/f/h10H
InChI_3D	1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/t3-,4+,6+/m1/s1
AuxInfo	1/1/N:3,1,5,4,2,6,7,11,10,8,9,12/E:(10,11)/F:3,1,5,4,2,6,7,11,10,9,8,12/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;s2;s1;s3;s4s5;d1;d2;s2;s4;s5;s6;s1;s3;s3;s4;s5;s6;s9;s10;s11;s12;/rC:;-2.5,-4.3301,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-2,-5.1962,0;-3.5,-4.3301,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-3.75,-4.7631,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;
Duplicates	ChEBI50923
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50923.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50923.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50923.sdf