CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16222 (5476)

Formula C₆H₁₀O₆

MW 178.14

InChIKey VYPPEYAOCURAAE-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 4

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 -1.99

logP -3.1722

PSA 115.06

MR 36.0032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.44439

PM7_Total_Energy_ev -2642.99317

PM7_Electronic_Energy_ev -13212.00086

PM7_Dipole_Debye 3.40229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.554

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 188.42

PM7_COSMO_Volue_cubic_ang 197.65

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 10.554

PM7_Energy_Gap_ev 10.132

PM7_Global_Hardness_ev 5.066

PM7_Global_Softness_ev 0.1973943939992104

PM7_Chemical_Potential_ev -5.488

PM7_Electronigativity_ev 5.488

PM7_Back_Donation_Energy_ev -1.2665

PM7_Electrophilicity_ev 2.9725763916304775

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

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

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

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

InChI_3D 1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s3;s4;s5;s6;s1;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;1,0,0;-3.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-2.25,-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 ChEBI16222

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16222.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16222.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16222.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	VYPPEYAOCURAAE-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	4
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	-1.99
logP	-3.1722
PSA	115.06
MR	36.0032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.44439
PM7_Total_Energy_ev	-2642.99317
PM7_Electronic_Energy_ev	-13212.00086
PM7_Dipole_Debye	3.40229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.554
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	188.42
PM7_COSMO_Volue_cubic_ang	197.65
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	10.554
PM7_Energy_Gap_ev	10.132
PM7_Global_Hardness_ev	5.066
PM7_Global_Softness_ev	0.1973943939992104
PM7_Chemical_Potential_ev	-5.488
PM7_Electronigativity_ev	5.488
PM7_Back_Donation_Energy_ev	-1.2665
PM7_Electrophilicity_ev	2.9725763916304775
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxyhexanedial
SMILES	C(=O)C(C(C(C(C=O)O)O)O)O
Canonical_SMILES	O=C[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O
InChI	1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H
InChI_3D	1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s3;s4;s5;s6;s1;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;1,0,0;-3.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-2.25,-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	ChEBI16222
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16222.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16222.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16222.sdf