CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45626 (13540)

Formula C₆H₁₂O₆

MW 180.16

InChIKey YGMNHEPVTNXLLS-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 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 -2.8

logP -2.4639

PSA 118.22

MR 37.375

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.11185

PM7_Total_Energy_ev -2671.4123

PM7_Electronic_Energy_ev -13367.10138

PM7_Dipole_Debye 2.17237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.799

PM7_LUMO_Energy_ev 0.324

PM7_COSMO_Area_square_ang 200.48

PM7_COSMO_Volue_cubic_ang 204.8

PM7_Electron_Affinity_ev -0.324

PM7_Ionization_Energy_ev 10.799

PM7_Energy_Gap_ev 11.123

PM7_Global_Hardness_ev 5.5615

PM7_Global_Softness_ev 0.17980760586172795

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.390375

PM7_Electrophilicity_ev 2.4661877416164706

OPENEYE_Name (2~{S},4~{S},5~{R})-2,4,5,6-tetrahydroxyhexanoic acid

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

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

InChI 1/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/f/h11H

InChI_3D 1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1

AuxInfo 1/1/N:2,3,5,4,6,1,9,11,10,12,7,8/E:(11,12)/F:2,3,5,4,6,1,9,11,10,12,8,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;s1s2;s2;s3s5;d1;s1;s3;s4;s5;s6;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;s12;/rC:;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-3,-5.1962,0;.366,-1.366,0;-.634,-3.0981,0;-2.866,-2.9641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.25,1.299,0;-2.75,-5.6292,0;.799,-1.116,0;-.201,-2.8481,0;-3.299,-3.2141,0;

Duplicates ChEBI45626;ChEBI144049_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45626.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	YGMNHEPVTNXLLS-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	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	-2.8
logP	-2.4639
PSA	118.22
MR	37.375
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.11185
PM7_Total_Energy_ev	-2671.4123
PM7_Electronic_Energy_ev	-13367.10138
PM7_Dipole_Debye	2.17237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.799
PM7_LUMO_Energy_ev	0.324
PM7_COSMO_Area_square_ang	200.48
PM7_COSMO_Volue_cubic_ang	204.8
PM7_Electron_Affinity_ev	-0.324
PM7_Ionization_Energy_ev	10.799
PM7_Energy_Gap_ev	11.123
PM7_Global_Hardness_ev	5.5615
PM7_Global_Softness_ev	0.17980760586172795
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.390375
PM7_Electrophilicity_ev	2.4661877416164706
OPENEYE_Name	(2~{S},4~{S},5~{R})-2,4,5,6-tetrahydroxyhexanoic acid
SMILES	C(=O)(C(CC(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H](C[C@@H](C(=O)O)O)O)O
InChI	1/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/f/h11H
InChI_3D	1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1
AuxInfo	1/1/N:2,3,5,4,6,1,9,11,10,12,7,8/E:(11,12)/F:2,3,5,4,6,1,9,11,10,12,8,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;s1s2;s2;s3s5;d1;s1;s3;s4;s5;s6;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;s12;/rC:;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-3,-5.1962,0;.366,-1.366,0;-.634,-3.0981,0;-2.866,-2.9641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.25,1.299,0;-2.75,-5.6292,0;.799,-1.116,0;-.201,-2.8481,0;-3.299,-3.2141,0;
Duplicates	ChEBI45626;ChEBI144049_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45626.sdf