CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48657_t0 (14073)

Formula C₆H₁₀O₆

MW 178.14

InChIKey DCNMIDLYWOTSGK-UHFFFAOYNA-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 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.39

logP -3.1706

PSA 115.06

MR 36.0032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.3963

PM7_Total_Energy_ev -2642.96113

PM7_Electronic_Energy_ev -13161.86708

PM7_Dipole_Debye 2.34462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.255

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 189.97

PM7_COSMO_Volue_cubic_ang 198.04

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 10.255

PM7_Energy_Gap_ev 9.226

PM7_Global_Hardness_ev 4.613

PM7_Global_Softness_ev 0.21677866897897247

PM7_Chemical_Potential_ev -5.642

PM7_Electronigativity_ev 5.642

PM7_Back_Donation_Energy_ev -1.15325

PM7_Electrophilicity_ev 3.450267071320182

OPENEYE_Name (3~{S},4~{R},5~{S})-3,4,5,6-tetrahydroxy-2-oxo-hexanal

SMILES C(=O)C(=O)C(C(C(CO)O)O)O

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

InChI 1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2

InChI_3D 1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1

AuxInfo 1/0/N:1,3,2,5,4,6,7,9,8,11,10,12/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;d2;s3;s4;s5;s6;s1;s3;s3;s4;s5;s6;s9;s10;s11;s12;/rC:;-.5,-.866,0;1.5,-4.3301,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;1,0,0;-1.5,-.866,0;2,-5.1962,0;-.866,-2.2321,0;.134,-3.9641,0;1.366,-2.0981,0;-.25,.433,0;1.933,-4.0801,0;1.067,-4.5801,0;.433,-1.4821,0;1.433,-3.2141,0;.067,-2.8481,0;2.5,-5.1962,0;-1.299,-1.9821,0;.134,-4.4641,0;1.366,-1.5981,0;

Duplicates ChEBI48657_t0;ChEBI48666_t0;ChEBI52417_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48657_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48657_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48657_t0.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	DCNMIDLYWOTSGK-UHFFFAOYNA-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	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.39
logP	-3.1706
PSA	115.06
MR	36.0032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.3963
PM7_Total_Energy_ev	-2642.96113
PM7_Electronic_Energy_ev	-13161.86708
PM7_Dipole_Debye	2.34462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.255
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	189.97
PM7_COSMO_Volue_cubic_ang	198.04
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	10.255
PM7_Energy_Gap_ev	9.226
PM7_Global_Hardness_ev	4.613
PM7_Global_Softness_ev	0.21677866897897247
PM7_Chemical_Potential_ev	-5.642
PM7_Electronigativity_ev	5.642
PM7_Back_Donation_Energy_ev	-1.15325
PM7_Electrophilicity_ev	3.450267071320182
OPENEYE_Name	(3~{S},4~{R},5~{S})-3,4,5,6-tetrahydroxy-2-oxo-hexanal
SMILES	C(=O)C(=O)C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@@H]([C@H]([C@@H](C(=O)C=O)O)O)O
InChI	1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2
InChI_3D	1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1
AuxInfo	1/0/N:1,3,2,5,4,6,7,9,8,11,10,12/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;d2;s3;s4;s5;s6;s1;s3;s3;s4;s5;s6;s9;s10;s11;s12;/rC:;-.5,-.866,0;1.5,-4.3301,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;1,0,0;-1.5,-.866,0;2,-5.1962,0;-.866,-2.2321,0;.134,-3.9641,0;1.366,-2.0981,0;-.25,.433,0;1.933,-4.0801,0;1.067,-4.5801,0;.433,-1.4821,0;1.433,-3.2141,0;.067,-2.8481,0;2.5,-5.1962,0;-1.299,-1.9821,0;.134,-4.4641,0;1.366,-1.5981,0;
Duplicates	ChEBI48657_t0;ChEBI48666_t0;ChEBI52417_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48657_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48657_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48657_t0.sdf