CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16157 (5429)

Formula C₅H₉O₆

MW 165.12

InChIKey QXKAIJAYHKCRRA-PVQUOLDPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.91

logP -2.854

PSA 118.22

MR 32.568

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.40038

PM7_Total_Energy_ev -2509.72281

PM7_Electronic_Energy_ev -11757.80589

PM7_Dipole_Debye 7.54664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.475

PM7_LUMO_Energy_ev 5.491

PM7_COSMO_Area_square_ang 177.46

PM7_COSMO_Volue_cubic_ang 179.58

PM7_Electron_Affinity_ev -5.491

PM7_Ionization_Energy_ev 5.475

PM7_Energy_Gap_ev 10.966

PM7_Global_Hardness_ev 5.483

PM7_Global_Softness_ev 0.1823819077147547

PM7_Chemical_Potential_ev 0.008

PM7_Electronigativity_ev -0.008

PM7_Back_Donation_Energy_ev -1.37075

PM7_Electrophilicity_ev 0.00000583622104687215

OPENEYE_Name (2~{S},3~{R},4~{R})-2,3,4,5-tetrahydroxypentanoate

SMILES C(=O)(C(C(C(CO)O)O)O)[O-]

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

InChI 1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/fC5H9O6/q-1

InChI_3D 1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1

AuxInfo 1/1/N:2,4,5,3,1,8,10,11,9,6,7/E:(10,11)/F:m/E:m/rA:20cCCCCCO-OOOOOHHHHHHHHH/rB:;s1;s2;s3s4;s1;d1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s8;s9;s10;s11;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-4.3301,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-3,-4.3301,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;

Duplicates ChEBI16157;ChEBI16501;ChEBI17746;ChEBI17773;ChEBI28146;ChEBI145753;ChEBI145758

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16157.sdf

Formula	C₅H₉O₆
MW	165.12
InChIKey	QXKAIJAYHKCRRA-PVQUOLDPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.91
logP	-2.854
PSA	118.22
MR	32.568
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.40038
PM7_Total_Energy_ev	-2509.72281
PM7_Electronic_Energy_ev	-11757.80589
PM7_Dipole_Debye	7.54664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.475
PM7_LUMO_Energy_ev	5.491
PM7_COSMO_Area_square_ang	177.46
PM7_COSMO_Volue_cubic_ang	179.58
PM7_Electron_Affinity_ev	-5.491
PM7_Ionization_Energy_ev	5.475
PM7_Energy_Gap_ev	10.966
PM7_Global_Hardness_ev	5.483
PM7_Global_Softness_ev	0.1823819077147547
PM7_Chemical_Potential_ev	0.008
PM7_Electronigativity_ev	-0.008
PM7_Back_Donation_Energy_ev	-1.37075
PM7_Electrophilicity_ev	0.00000583622104687215
OPENEYE_Name	(2~{S},3~{R},4~{R})-2,3,4,5-tetrahydroxypentanoate
SMILES	C(=O)(C(C(C(CO)O)O)O)[O-]
Canonical_SMILES	OC[C@H]([C@H]([C@@H](C(=O)O)O)O)O
InChI	1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/fC5H9O6/q-1
InChI_3D	1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1
AuxInfo	1/1/N:2,4,5,3,1,8,10,11,9,6,7/E:(10,11)/F:m/E:m/rA:20cCCCCCO-OOOOOHHHHHHHHH/rB:;s1;s2;s3s4;s1;d1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s8;s9;s10;s11;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.5,-4.3301,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-3,-4.3301,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;
Duplicates	ChEBI16157;ChEBI16501;ChEBI17746;ChEBI17773;ChEBI28146;ChEBI145753;ChEBI145758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16157.sdf