CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16138 (5415)

Formula C₆H₁₂O₆

MW 180.16

InChIKey PALQXFMLVVWXFD-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 10

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 -2.53

logP -2.4639

PSA 118.22

MR 37.375

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.06753

PM7_Total_Energy_ev -2671.59328

PM7_Electronic_Energy_ev -13396.61111

PM7_Dipole_Debye 2.035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.677

PM7_LUMO_Energy_ev 0.35

PM7_COSMO_Area_square_ang 199.8

PM7_COSMO_Volue_cubic_ang 204.16

PM7_Electron_Affinity_ev -0.35

PM7_Ionization_Energy_ev 10.677

PM7_Energy_Gap_ev 11.027

PM7_Global_Hardness_ev 5.5135

PM7_Global_Softness_ev 0.18137299356125872

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -1.378375

PM7_Electrophilicity_ev 2.417859095855627

OPENEYE_Name (3~{R},4~{S},5~{R})-3,4,5,6-tetrahydroxyhexanoic acid

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

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

InChI 1/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/f/h10H

InChI_3D 1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,9,10,11,7,8,12/E:(10,11)/F:2,3,4,5,1,6,9,10,11,8,7,12/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;s1;s3;s4;s5;s6;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;s12;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3,-5.1962,0;-.134,-2.2321,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-.25,1.299,0;-3.5,-5.1962,0;.299,-1.9821,0;-1.134,-4.4641,0;-2.366,-1.5981,0;

Duplicates ChEBI16138

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16138.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16138.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16138.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	PALQXFMLVVWXFD-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	10
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	-2.53
logP	-2.4639
PSA	118.22
MR	37.375
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.06753
PM7_Total_Energy_ev	-2671.59328
PM7_Electronic_Energy_ev	-13396.61111
PM7_Dipole_Debye	2.035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.677
PM7_LUMO_Energy_ev	0.35
PM7_COSMO_Area_square_ang	199.8
PM7_COSMO_Volue_cubic_ang	204.16
PM7_Electron_Affinity_ev	-0.35
PM7_Ionization_Energy_ev	10.677
PM7_Energy_Gap_ev	11.027
PM7_Global_Hardness_ev	5.5135
PM7_Global_Softness_ev	0.18137299356125872
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-1.378375
PM7_Electrophilicity_ev	2.417859095855627
OPENEYE_Name	(3~{R},4~{S},5~{R})-3,4,5,6-tetrahydroxyhexanoic acid
SMILES	C(=O)(CC(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H](CC(=O)O)O)O)O
InChI	1/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/f/h10H
InChI_3D	1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,10,11,7,8,12/E:(10,11)/F:2,3,4,5,1,6,9,10,11,8,7,12/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;s1;s3;s4;s5;s6;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;s12;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3,-5.1962,0;-.134,-2.2321,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-.25,1.299,0;-3.5,-5.1962,0;.299,-1.9821,0;-1.134,-4.4641,0;-2.366,-1.5981,0;
Duplicates	ChEBI16138
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16138.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16138.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16138.sdf