CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108775 (9400)

Formula C₁₄H₁₀O₈

MW 306.23

InChIKey WQKBCEZAAHZIRJ-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 0.7918

PSA 149.2

MR 72.9392

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.67317

PM7_Total_Energy_ev -4216.11174

PM7_Electronic_Energy_ev -24771.41895

PM7_Dipole_Debye 0.72431

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.18

PM7_LUMO_Energy_ev -1.848

PM7_COSMO_Area_square_ang 312.37

PM7_COSMO_Volue_cubic_ang 326.61

PM7_Electron_Affinity_ev 1.848

PM7_Ionization_Energy_ev 10.18

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -6.014

PM7_Electronigativity_ev 6.014

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 4.340878060489678

OPENEYE_Name (~{Z})-4-[4-[(~{Z})-3-carboxy-1-hydroxy-3-oxo-prop-1-enyl]phenyl]-4-hydroxy-2-oxo-but-3-enoic acid

SMILES c1cc(ccc1C(=CC(=O)C(=O)O)O)C(=CC(=O)C(=O)O)O

Canonical_SMILES O/C(=CC(=O)C(=O)O)/c1ccc(cc1)/C(=C/C(=O)C(=O)O)/O

InChI 1/C14H10O8/c15-9(5-11(17)13(19)20)7-1-2-8(4-3-7)10(16)6-12(18)14(21)22/h1-6,15-16H,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C14H10O8/c15-9(5-11(17)13(19)20)7-1-2-8(4-3-7)10(16)6-12(18)14(21)22/h1-6,15-16H,(H,19,20)(H,21,22)/b9-5-,10-6-

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14,19,20,15,16,17,21,18,22/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/gE:(1,2)/F:1,2,3,4,7,8,5,6,9,10,11,12,13,14,19,20,15,16,21,17,22,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/rA:32nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s5w7;s6w8;s7;s8;s11;s12;d11;d12;d13;d14;s9;s10;s13;s14;s1;s2;s3;s4;s7;s8;s19;s20;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;.866,3.5104,0;0,-1,0;0,3.0104,0;-.866,-2.5,0;.866,4.5104,0;-1.7321,-3,0;1.7321,5.0104,0;0,-3,0;0,5.0104,0;-2.5981,-2.5,0;2.5981,4.5104,0;.866,-1.5,0;-.866,3.5104,0;-1.7321,-4,0;1.7321,6.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;-1.299,-1.25,0;1.299,3.2604,0;1.299,-1.25,0;-1.299,3.2604,0;-2.1651,-4.25,0;2.1651,6.2604,0;

Duplicates CHEMBL108775

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108775.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108775.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108775.sdf

Formula	C₁₄H₁₀O₈
MW	306.23
InChIKey	WQKBCEZAAHZIRJ-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	0.7918
PSA	149.2
MR	72.9392
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.67317
PM7_Total_Energy_ev	-4216.11174
PM7_Electronic_Energy_ev	-24771.41895
PM7_Dipole_Debye	0.72431
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.18
PM7_LUMO_Energy_ev	-1.848
PM7_COSMO_Area_square_ang	312.37
PM7_COSMO_Volue_cubic_ang	326.61
PM7_Electron_Affinity_ev	1.848
PM7_Ionization_Energy_ev	10.18
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-6.014
PM7_Electronigativity_ev	6.014
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	4.340878060489678
OPENEYE_Name	(~{Z})-4-[4-[(~{Z})-3-carboxy-1-hydroxy-3-oxo-prop-1-enyl]phenyl]-4-hydroxy-2-oxo-but-3-enoic acid
SMILES	c1cc(ccc1C(=CC(=O)C(=O)O)O)C(=CC(=O)C(=O)O)O
Canonical_SMILES	O/C(=CC(=O)C(=O)O)/c1ccc(cc1)/C(=C/C(=O)C(=O)O)/O
InChI	1/C14H10O8/c15-9(5-11(17)13(19)20)7-1-2-8(4-3-7)10(16)6-12(18)14(21)22/h1-6,15-16H,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C14H10O8/c15-9(5-11(17)13(19)20)7-1-2-8(4-3-7)10(16)6-12(18)14(21)22/h1-6,15-16H,(H,19,20)(H,21,22)/b9-5-,10-6-
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,13,14,19,20,15,16,17,21,18,22/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/gE:(1,2)/F:1,2,3,4,7,8,5,6,9,10,11,12,13,14,19,20,15,16,21,17,22,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/rA:32nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s5w7;s6w8;s7;s8;s11;s12;d11;d12;d13;d14;s9;s10;s13;s14;s1;s2;s3;s4;s7;s8;s19;s20;s21;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;.866,3.5104,0;0,-1,0;0,3.0104,0;-.866,-2.5,0;.866,4.5104,0;-1.7321,-3,0;1.7321,5.0104,0;0,-3,0;0,5.0104,0;-2.5981,-2.5,0;2.5981,4.5104,0;.866,-1.5,0;-.866,3.5104,0;-1.7321,-4,0;1.7321,6.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;-1.299,-1.25,0;1.299,3.2604,0;1.299,-1.25,0;-1.299,3.2604,0;-2.1651,-4.25,0;2.1651,6.2604,0;
Duplicates	CHEMBL108775
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108775.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108775.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108775.sdf