CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108511 (9105)

Formula C₁₄H₁₀O₈

MW 306.23

InChIKey CHOSQOFQIWKJAT-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 -272.27186

PM7_Total_Energy_ev -4216.1303

PM7_Electronic_Energy_ev -25332.49923

PM7_Dipole_Debye 1.52997

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 312.41

PM7_COSMO_Volue_cubic_ang 326.66

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -5.9205

PM7_Electronigativity_ev 5.9205

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 4.041545053614667

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

SMILES c1cc(cc(c1)C(=CC(=O)C(=O)O)O)C(=CC(=O)C(=O)O)O

Canonical_SMILES O/C(=CC(=O)C(=O)O)/c1cccc(c1)/C(=C/C(=O)C(=O)O)/O

InChI 1/C14H10O8/c15-9(5-11(17)13(19)20)7-2-1-3-8(4-7)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)7-2-1-3-8(4-7)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:(2,3)(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:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/rA:32nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;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;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;2.5966,-1.505,0;.866,4.5104,0;2.5952,-2.505,0;1.7321,5.0104,0;3.4634,-1.0063,0;0,5.0104,0;1.7284,-3.0038,0;2.5981,4.5104,0;2.5995,.495,0;-.866,3.5104,0;3.4605,-3.0063,0;1.732,6.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;1.299,3.2604,0;2.6003,.995,0;-1.299,3.2604,0;3.4598,-3.5063,0;2.1651,6.2604,0;

Duplicates CHEMBL108511

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108511.sdf

Formula	C₁₄H₁₀O₈
MW	306.23
InChIKey	CHOSQOFQIWKJAT-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	-272.27186
PM7_Total_Energy_ev	-4216.1303
PM7_Electronic_Energy_ev	-25332.49923
PM7_Dipole_Debye	1.52997
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	312.41
PM7_COSMO_Volue_cubic_ang	326.66
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-5.9205
PM7_Electronigativity_ev	5.9205
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	4.041545053614667
OPENEYE_Name	(~{Z})-4-[3-[(~{Z})-3-carboxy-1-hydroxy-3-oxo-prop-1-enyl]phenyl]-4-hydroxy-2-oxo-but-3-enoic acid
SMILES	c1cc(cc(c1)C(=CC(=O)C(=O)O)O)C(=CC(=O)C(=O)O)O
Canonical_SMILES	O/C(=CC(=O)C(=O)O)/c1cccc(c1)/C(=C/C(=O)C(=O)O)/O
InChI	1/C14H10O8/c15-9(5-11(17)13(19)20)7-2-1-3-8(4-7)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)7-2-1-3-8(4-7)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:(2,3)(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:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/rA:32nCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;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;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;2.5966,-1.505,0;.866,4.5104,0;2.5952,-2.505,0;1.7321,5.0104,0;3.4634,-1.0063,0;0,5.0104,0;1.7284,-3.0038,0;2.5981,4.5104,0;2.5995,.495,0;-.866,3.5104,0;3.4605,-3.0063,0;1.732,6.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;1.299,3.2604,0;2.6003,.995,0;-1.299,3.2604,0;3.4598,-3.5063,0;2.1651,6.2604,0;
Duplicates	CHEMBL108511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108511.sdf