CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109969 (10748)

Formula C₁₄H₁₂O₆

MW 276.25

InChIKey FKGNSGHFGCWJNA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.7604

PSA 96.97

MR 69.3053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.89365

PM7_Total_Energy_ev -3651.50963

PM7_Electronic_Energy_ev -22442.02428

PM7_Dipole_Debye 6.00039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 293.64

PM7_COSMO_Volue_cubic_ang 306.38

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -5.5225

PM7_Electronigativity_ev 5.5225

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 3.6019849120113383

OPENEYE_Name 6-(benzyloxymethyl)-3-hydroxy-4-oxo-pyran-2-carboxylic acid

SMILES c1ccc(cc1)COCc2cc(=O)c(c(o2)C(=O)O)O

Canonical_SMILES OC(=O)c1oc(COCc2ccccc2)cc(=O)c1O

InChI 1/C14H12O6/c15-11-6-10(20-13(12(11)16)14(17)18)8-19-7-9-4-2-1-3-5-9/h1-6,16H,7-8H2,(H,17,18)/f/h17H

InChI_3D 1S/C14H12O6/c15-11-6-10(20-13(12(11)16)14(17)18)8-19-7-9-4-2-1-3-5-9/h1-6,16H,7-8H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,7,13,14,6,10,11,8,9,12,15,18,16,19,20,17/E:(2,3)(4,5)(17,18)/F:1,2,3,4,5,7,13,14,6,10,11,8,9,12,15,18,19,16,20,17/E:(2,3)(4,5)/rA:32nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s8;s9;s6;s10;d11;d12;s9s10;s8;s12;s13s14;s1;s2;s3;s4;s5;s7;s13;s13;s14;s14;s18;s19;/rC:-6.0815,4.4925,0;-5.2184,4.9976,0;-6.0815,3.4925,0;-4.3464,4.4976,0;-5.2094,2.9925,0;-4.3375,3.4925,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;1.735,2.0001,0;-3.47,2.995,0;-1.735,2.0001,0;0,-1,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-2.6025,2.4976,0;-6.5153,4.7413,0;-5.2206,5.4976,0;-6.5141,3.2418,0;-3.9149,4.7501,0;-5.2094,2.4925,0;-1.3001,.2469,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.1662,.2456,0;2.1717,3.2489,0;

Duplicates CHEMBL109969

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109969.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109969.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109969.sdf

Formula	C₁₄H₁₂O₆
MW	276.25
InChIKey	FKGNSGHFGCWJNA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.7604
PSA	96.97
MR	69.3053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.89365
PM7_Total_Energy_ev	-3651.50963
PM7_Electronic_Energy_ev	-22442.02428
PM7_Dipole_Debye	6.00039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	293.64
PM7_COSMO_Volue_cubic_ang	306.38
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-5.5225
PM7_Electronigativity_ev	5.5225
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	3.6019849120113383
OPENEYE_Name	6-(benzyloxymethyl)-3-hydroxy-4-oxo-pyran-2-carboxylic acid
SMILES	c1ccc(cc1)COCc2cc(=O)c(c(o2)C(=O)O)O
Canonical_SMILES	OC(=O)c1oc(COCc2ccccc2)cc(=O)c1O
InChI	1/C14H12O6/c15-11-6-10(20-13(12(11)16)14(17)18)8-19-7-9-4-2-1-3-5-9/h1-6,16H,7-8H2,(H,17,18)/f/h17H
InChI_3D	1S/C14H12O6/c15-11-6-10(20-13(12(11)16)14(17)18)8-19-7-9-4-2-1-3-5-9/h1-6,16H,7-8H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,7,13,14,6,10,11,8,9,12,15,18,16,19,20,17/E:(2,3)(4,5)(17,18)/F:1,2,3,4,5,7,13,14,6,10,11,8,9,12,15,18,19,16,20,17/E:(2,3)(4,5)/rA:32nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s8;s9;s6;s10;d11;d12;s9s10;s8;s12;s13s14;s1;s2;s3;s4;s5;s7;s13;s13;s14;s14;s18;s19;/rC:-6.0815,4.4925,0;-5.2184,4.9976,0;-6.0815,3.4925,0;-4.3464,4.4976,0;-5.2094,2.9925,0;-4.3375,3.4925,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;1.735,2.0001,0;-3.47,2.995,0;-1.735,2.0001,0;0,-1,0;2.5995,1.4976,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;-2.6025,2.4976,0;-6.5153,4.7413,0;-5.2206,5.4976,0;-6.5141,3.2418,0;-3.9149,4.7501,0;-5.2094,2.4925,0;-1.3001,.2469,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.1662,.2456,0;2.1717,3.2489,0;
Duplicates	CHEMBL109969
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109969.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109969.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109969.sdf