CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03284 (3560)

Formula C₆H₈O₅

MW 160.13

InChIKey GQECVRZDTXJRPX-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -1.2931

PSA 86.99

MR 33.5484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.87679

PM7_Total_Energy_ev -2320.90242

PM7_Electronic_Energy_ev -10927.02607

PM7_Dipole_Debye 2.02158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.893

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 173.19

PM7_COSMO_Volue_cubic_ang 171.79

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 9.893

PM7_Energy_Gap_ev 9.302

PM7_Global_Hardness_ev 4.651

PM7_Global_Softness_ev 0.2150075252633842

PM7_Chemical_Potential_ev -5.242

PM7_Electronigativity_ev 5.242

PM7_Back_Donation_Energy_ev -1.16275

PM7_Electrophilicity_ev 2.9540490217157602

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

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

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

InChI 1/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m0/s1

AuxInfo 1/1/N:1,4,5,6,2,3,10,11,7,9,8/E:(9,10)/F:1,4,5,6,2,3,10,11,9,7,8/rA:19cCCCCCCOOOOOHHHHHHHH/rB:d1;s2;;s1;s4s5;d3;s2s4;s3;s5;s6;s1;s4;s4;s5;s6;s9;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,1.5027,0;;.8675,.4975,0;-1.7379,3.0001,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.3001,.2469,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-3.0333,1.7463,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates DB03284

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03284.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03284.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03284.sdf

Formula	C₆H₈O₅
MW	160.13
InChIKey	GQECVRZDTXJRPX-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-1.2931
PSA	86.99
MR	33.5484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.87679
PM7_Total_Energy_ev	-2320.90242
PM7_Electronic_Energy_ev	-10927.02607
PM7_Dipole_Debye	2.02158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.893
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	173.19
PM7_COSMO_Volue_cubic_ang	171.79
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	9.893
PM7_Energy_Gap_ev	9.302
PM7_Global_Hardness_ev	4.651
PM7_Global_Softness_ev	0.2150075252633842
PM7_Chemical_Potential_ev	-5.242
PM7_Electronigativity_ev	5.242
PM7_Back_Donation_Energy_ev	-1.16275
PM7_Electrophilicity_ev	2.9540490217157602
OPENEYE_Name	(3~{S},4~{S})-3,4-dihydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OCC(C1O)O)C(=O)O
Canonical_SMILES	O[C@H]1COC(=C[C@@H]1O)C(=O)O
InChI	1/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m0/s1
AuxInfo	1/1/N:1,4,5,6,2,3,10,11,7,9,8/E:(9,10)/F:1,4,5,6,2,3,10,11,9,7,8/rA:19cCCCCCCOOOOOHHHHHHHH/rB:d1;s2;;s1;s4s5;d3;s2s4;s3;s5;s6;s1;s4;s4;s5;s6;s9;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,1.5027,0;;.8675,.4975,0;-1.7379,3.0001,0;0,2.0104,0;-2.5995,1.4976,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.3001,.2469,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-3.0333,1.7463,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	DB03284
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03284.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03284.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03284.sdf