CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21291 (7304)

Formula C₆H₁₁O₆

MW 179.15

InChIKey NBFWIISVIFCMDK-MEMVOAQJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 4

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 -1.37

logP -2.4655

PSA 118.22

MR 37.375

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.39116

PM7_Total_Energy_ev -2660.09855

PM7_Electronic_Energy_ev -13638.52519

PM7_Dipole_Debye 8.39066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.51

PM7_LUMO_Energy_ev 5.548

PM7_COSMO_Area_square_ang 188.91

PM7_COSMO_Volue_cubic_ang 197.43

PM7_Electron_Affinity_ev -5.548

PM7_Ionization_Energy_ev 5.51

PM7_Energy_Gap_ev 11.058

PM7_Global_Hardness_ev 5.529

PM7_Global_Softness_ev 0.18086453246518358

PM7_Chemical_Potential_ev 0.019

PM7_Electronigativity_ev -0.019

PM7_Back_Donation_Energy_ev -1.38225

PM7_Electrophilicity_ev 0.00003264604810996563

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

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

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

InChI 1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/fC6H11O6/q-1

InChI_3D 1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1

AuxInfo 1/1/N:2,4,6,5,3,1,10,12,11,9,7,8/E:(11,12)/F:m/E:m/rA:23cCCCCCCO-OOOOOHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;s3;s4;s5;s6;s2;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates ChEBI21291;ChEBI35372;ChEBI58118

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21291.sdf

Formula	C₆H₁₁O₆
MW	179.15
InChIKey	NBFWIISVIFCMDK-MEMVOAQJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	4
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	-1.37
logP	-2.4655
PSA	118.22
MR	37.375
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.39116
PM7_Total_Energy_ev	-2660.09855
PM7_Electronic_Energy_ev	-13638.52519
PM7_Dipole_Debye	8.39066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.51
PM7_LUMO_Energy_ev	5.548
PM7_COSMO_Area_square_ang	188.91
PM7_COSMO_Volue_cubic_ang	197.43
PM7_Electron_Affinity_ev	-5.548
PM7_Ionization_Energy_ev	5.51
PM7_Energy_Gap_ev	11.058
PM7_Global_Hardness_ev	5.529
PM7_Global_Softness_ev	0.18086453246518358
PM7_Chemical_Potential_ev	0.019
PM7_Electronigativity_ev	-0.019
PM7_Back_Donation_Energy_ev	-1.38225
PM7_Electrophilicity_ev	0.00003264604810996563
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S})-2,3,4,5-tetrahydroxyhexanoate
SMILES	C(=O)(C(C(C(C(C)O)O)O)O)[O-]
Canonical_SMILES	O[C@@H]([C@H]([C@@H](C(=O)O)O)O)[C@@H](O)C
InChI	1/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/fC6H11O6/q-1
InChI_3D	1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1
AuxInfo	1/1/N:2,4,6,5,3,1,10,12,11,9,7,8/E:(11,12)/F:m/E:m/rA:23cCCCCCCO-OOOOOHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;s3;s4;s5;s6;s2;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	ChEBI21291;ChEBI35372;ChEBI58118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21291.sdf