CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02305 (2574)

Formula C₆H₈O₆

MW 176.13

InChIKey IAKKJSVSFCTLRY-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP -1.9747

PSA 107.22

MR 34.7102

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.14218

PM7_Total_Energy_ev -2616.26224

PM7_Electronic_Energy_ev -12669.96502

PM7_Dipole_Debye 3.13215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.209

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 182.66

PM7_COSMO_Volue_cubic_ang 182.77

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 10.209

PM7_Energy_Gap_ev 9.374

PM7_Global_Hardness_ev 4.687

PM7_Global_Softness_ev 0.2133560913164071

PM7_Chemical_Potential_ev -5.522

PM7_Electronigativity_ev 5.522

PM7_Back_Donation_Energy_ev -1.17175

PM7_Electrophilicity_ev 3.252878600384041

OPENEYE_Name (2~{R},3~{R},4~{S})-2,3,4-trihydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

SMILES C1=C(OC(C(C1O)O)O)C(=O)O

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

InChI 1/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/f/h9H

InChI_3D 1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1

AuxInfo 1/1/N:1,4,2,5,3,6,10,11,7,9,12,8/E:(9,10)/F:1,4,2,5,3,6,10,11,9,7,12,8/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:d1;s2;s1;s4;s5;d3;s2s6;s3;s4;s5;s6;s1;s4;s5;s6;s9;s10;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;;.8675,.4975,0;.8675,1.5027,0;-1.7379,3.0001,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.0333,1.7463,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates DB02305;DB02734

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02305.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02305.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02305.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	IAKKJSVSFCTLRY-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	-1.9747
PSA	107.22
MR	34.7102
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.14218
PM7_Total_Energy_ev	-2616.26224
PM7_Electronic_Energy_ev	-12669.96502
PM7_Dipole_Debye	3.13215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.209
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	182.66
PM7_COSMO_Volue_cubic_ang	182.77
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	10.209
PM7_Energy_Gap_ev	9.374
PM7_Global_Hardness_ev	4.687
PM7_Global_Softness_ev	0.2133560913164071
PM7_Chemical_Potential_ev	-5.522
PM7_Electronigativity_ev	5.522
PM7_Back_Donation_Energy_ev	-1.17175
PM7_Electrophilicity_ev	3.252878600384041
OPENEYE_Name	(2~{R},3~{R},4~{S})-2,3,4-trihydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)O
InChI	1/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/f/h9H
InChI_3D	1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1
AuxInfo	1/1/N:1,4,2,5,3,6,10,11,7,9,12,8/E:(9,10)/F:1,4,2,5,3,6,10,11,9,7,12,8/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:d1;s2;s1;s4;s5;d3;s2s6;s3;s4;s5;s6;s1;s4;s5;s6;s9;s10;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;;.8675,.4975,0;.8675,1.5027,0;-1.7379,3.0001,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-3.0333,1.7463,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	DB02305;DB02734
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02305.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02305.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02305.sdf