CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03489 (3769)

Formula C₆H₁₀O₆

MW 178.14

InChIKey WPAMZTWLKIDIOP-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.67

logP -2.2557

PSA 115.06

MR 36.4132

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.0306

PM7_Total_Energy_ev -2643.75507

PM7_Electronic_Energy_ev -12681.67194

PM7_Dipole_Debye 2.14427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.725

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 197.23

PM7_COSMO_Volue_cubic_ang 197.94

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 10.725

PM7_Energy_Gap_ev 9.633

PM7_Global_Hardness_ev 4.8165

PM7_Global_Softness_ev 0.2076196408180214

PM7_Chemical_Potential_ev -5.9085

PM7_Electronigativity_ev 5.9085

PM7_Back_Donation_Energy_ev -1.204125

PM7_Electrophilicity_ev 3.6240394736842103

OPENEYE_Name (4~{S},5~{S})-4,5,6-trihydroxy-2-oxo-hexanoic acid

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

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

InChI 1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/f/h11H

InChI_3D 1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,10,11,7,12,8,9/E:(11,12)/F:3,4,5,1,6,2,10,11,7,12,9,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s1;;s3;s4s5;d1;d2;s2;s4;s5;s6;s3;s3;s4;s4;s5;s6;s9;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.5,4.3301,0;-1.866,1.2321,0;-.634,3.0981,0;-.933,.616,0;-.067,1.116,0;-2.433,3.2141,0;-1.567,3.7141,0;-.567,1.9821,0;-1.933,2.3481,0;-.25,-2.1651,0;-3,4.3301,0;-1.866,.7321,0;-.634,3.5981,0;

Duplicates DB03489

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03489.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03489.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03489.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	WPAMZTWLKIDIOP-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.67
logP	-2.2557
PSA	115.06
MR	36.4132
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.0306
PM7_Total_Energy_ev	-2643.75507
PM7_Electronic_Energy_ev	-12681.67194
PM7_Dipole_Debye	2.14427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.725
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	197.23
PM7_COSMO_Volue_cubic_ang	197.94
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	10.725
PM7_Energy_Gap_ev	9.633
PM7_Global_Hardness_ev	4.8165
PM7_Global_Softness_ev	0.2076196408180214
PM7_Chemical_Potential_ev	-5.9085
PM7_Electronigativity_ev	5.9085
PM7_Back_Donation_Energy_ev	-1.204125
PM7_Electrophilicity_ev	3.6240394736842103
OPENEYE_Name	(4~{S},5~{S})-4,5,6-trihydroxy-2-oxo-hexanoic acid
SMILES	C(=O)(C(=O)O)CC(C(CO)O)O
Canonical_SMILES	OC[C@@H]([C@H](CC(=O)C(=O)O)O)O
InChI	1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/f/h11H
InChI_3D	1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,10,11,7,12,8,9/E:(11,12)/F:3,4,5,1,6,2,10,11,7,12,9,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:s1;s1;;s3;s4s5;d1;d2;s2;s4;s5;s6;s3;s3;s4;s4;s5;s6;s9;s10;s11;s12;/rC:;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.5,4.3301,0;-1.866,1.2321,0;-.634,3.0981,0;-.933,.616,0;-.067,1.116,0;-2.433,3.2141,0;-1.567,3.7141,0;-.567,1.9821,0;-1.933,2.3481,0;-.25,-2.1651,0;-3,4.3301,0;-1.866,.7321,0;-.634,3.5981,0;
Duplicates	DB03489
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03489.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03489.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03489.sdf