CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16824 (5931)

Formula C₆H₁₂O₆

MW 180.16

InChIKey NBFWIISVIFCMDK-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP -2.4655

PSA 118.22

MR 37.375

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.11047

PM7_Total_Energy_ev -2671.29371

PM7_Electronic_Energy_ev -13801.5557

PM7_Dipole_Debye 6.12886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.58

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 194.59

PM7_COSMO_Volue_cubic_ang 203.27

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 10.58

PM7_Energy_Gap_ev 11.317

PM7_Global_Hardness_ev 5.6585

PM7_Global_Softness_ev 0.17672528055138287

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.414625

PM7_Electrophilicity_ev 2.140245846955907

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

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)/f/h11H

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-/m1/s1

AuxInfo 1/1/N:2,4,6,5,3,1,10,12,11,9,7,8/E:(11,12)/F:2,4,6,5,3,1,10,12,11,9,8,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s1;s3;s4;s5;s6;s2;s2;s2;s3;s4;s5;s6;s8;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;-.5,.866,0;.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;-.25,1.299,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates ChEBI16824;ChEBI17291;ChEBI17357

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16824.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	NBFWIISVIFCMDK-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	-2.4655
PSA	118.22
MR	37.375
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.11047
PM7_Total_Energy_ev	-2671.29371
PM7_Electronic_Energy_ev	-13801.5557
PM7_Dipole_Debye	6.12886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.58
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	194.59
PM7_COSMO_Volue_cubic_ang	203.27
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	10.58
PM7_Energy_Gap_ev	11.317
PM7_Global_Hardness_ev	5.6585
PM7_Global_Softness_ev	0.17672528055138287
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.414625
PM7_Electrophilicity_ev	2.140245846955907
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-2,3,4,5-tetrahydroxyhexanoic acid
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)/f/h11H
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-/m1/s1
AuxInfo	1/1/N:2,4,6,5,3,1,10,12,11,9,7,8/E:(11,12)/F:2,4,6,5,3,1,10,12,11,9,8,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s1;s3;s4;s5;s6;s2;s2;s2;s3;s4;s5;s6;s8;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;-.5,.866,0;.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;-.25,1.299,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	ChEBI16824;ChEBI17291;ChEBI17357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16824.sdf