CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6268 (2742)

Formula C₅H₁₀O₆

MW 166.13

InChIKey QXKAIJAYHKCRRA-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 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP -2.854

PSA 118.22

MR 32.568

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.49033

PM7_Total_Energy_ev -2521.09385

PM7_Electronic_Energy_ev -11994.16606

PM7_Dipole_Debye 2.50025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.553

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 180.31

PM7_COSMO_Volue_cubic_ang 181.13

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 10.553

PM7_Energy_Gap_ev 10.564

PM7_Global_Hardness_ev 5.282

PM7_Global_Softness_ev 0.18932222642938282

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -1.3205

PM7_Electrophilicity_ev 2.630011453994699

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

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)/f/h10H

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+/m0/s1

AuxInfo 1/1/N:2,4,5,3,1,8,10,11,9,6,7/E:(10,11)/F:2,4,5,3,1,8,10,11,9,7,6/rA:21cCCCCCOOOOOOHHHHHHHHHH/rB:;s1;s2;s3s4;d1;s1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s7;s8;s9;s10;s11;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;-3,-4.3301,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;

Duplicates ChEBI6268;ChEBI20912;ChEBI21077;ChEBI33510;ChEBI48092;ChEBI48093;ChEBI87765;ChEBI134538

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6268.sdf

Formula	C₅H₁₀O₆
MW	166.13
InChIKey	QXKAIJAYHKCRRA-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	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	-2.854
PSA	118.22
MR	32.568
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.49033
PM7_Total_Energy_ev	-2521.09385
PM7_Electronic_Energy_ev	-11994.16606
PM7_Dipole_Debye	2.50025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.553
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	180.31
PM7_COSMO_Volue_cubic_ang	181.13
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	10.553
PM7_Energy_Gap_ev	10.564
PM7_Global_Hardness_ev	5.282
PM7_Global_Softness_ev	0.18932222642938282
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-1.3205
PM7_Electrophilicity_ev	2.630011453994699
OPENEYE_Name	(2~{R},3~{R},4~{S})-2,3,4,5-tetrahydroxypentanoic acid
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)/f/h10H
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+/m0/s1
AuxInfo	1/1/N:2,4,5,3,1,8,10,11,9,6,7/E:(10,11)/F:2,4,5,3,1,8,10,11,9,7,6/rA:21cCCCCCOOOOOOHHHHHHHHHH/rB:;s1;s2;s3s4;d1;s1;s2;s3;s4;s5;s2;s2;s3;s4;s5;s7;s8;s9;s10;s11;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;-3,-4.3301,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;
Duplicates	ChEBI6268;ChEBI20912;ChEBI21077;ChEBI33510;ChEBI48092;ChEBI48093;ChEBI87765;ChEBI134538
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6268.sdf