CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04548 (4855)

Formula C₆H₁₀O₆

MW 178.14

InChIKey OGDYCNQXUUBOMI-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.29

logP -2.0999

PSA 107.22

MR 35.1842

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.81516

PM7_Total_Energy_ev -2644.0252

PM7_Electronic_Energy_ev -13305.25871

PM7_Dipole_Debye 2.49967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.768

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 186.76

PM7_COSMO_Volue_cubic_ang 190.69

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 10.768

PM7_Energy_Gap_ev 11.067

PM7_Global_Hardness_ev 5.5335

PM7_Global_Softness_ev 0.18071744826963043

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -1.383375

PM7_Electrophilicity_ev 2.4758281602963765

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

SMILES C(=O)(C1CC(C(C(O1)O)O)O)O

Canonical_SMILES O[C@H]1C[C@H](O[C@H]([C@@H]1O)O)C(=O)O

InChI 1/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h2-4,6-8,11H,1H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h2-4,6-8,11H,1H2,(H,9,10)/t2-,3-,4+,6+/m0/s1

AuxInfo 1/1/N:2,4,3,5,1,6,10,11,7,9,12,8/E:(9,10)/F:2,4,3,5,1,6,10,11,9,7,12,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;s1s2;s2;s4;s5;d1;s3s6;s1;s4;s5;s6;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;/rC:-1.2132,2.441,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates DB04548

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04548.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04548.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04548.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	OGDYCNQXUUBOMI-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.29
logP	-2.0999
PSA	107.22
MR	35.1842
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.81516
PM7_Total_Energy_ev	-2644.0252
PM7_Electronic_Energy_ev	-13305.25871
PM7_Dipole_Debye	2.49967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.768
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	186.76
PM7_COSMO_Volue_cubic_ang	190.69
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	10.768
PM7_Energy_Gap_ev	11.067
PM7_Global_Hardness_ev	5.5335
PM7_Global_Softness_ev	0.18071744826963043
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-1.383375
PM7_Electrophilicity_ev	2.4758281602963765
OPENEYE_Name	(2~{S},4~{S},5~{R},6~{R})-4,5,6-trihydroxytetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1CC(C(C(O1)O)O)O)O
Canonical_SMILES	O[C@H]1C[C@H](O[C@H]([C@@H]1O)O)C(=O)O
InChI	1/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h2-4,6-8,11H,1H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h2-4,6-8,11H,1H2,(H,9,10)/t2-,3-,4+,6+/m0/s1
AuxInfo	1/1/N:2,4,3,5,1,6,10,11,7,9,12,8/E:(9,10)/F:2,4,3,5,1,6,10,11,9,7,12,8/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;s1s2;s2;s4;s5;d1;s3s6;s1;s4;s5;s6;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;/rC:-1.2132,2.441,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	DB04548
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04548.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04548.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04548.sdf