CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192719 (2535142)

Formula C₁₃H₁₂N₂O₅

MW 276.25

InChIKey TYIIWLDOKNDGIP-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 0.5585

PSA 112.51

MR 69.6362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.89575

PM7_Total_Energy_ev -3607.18325

PM7_Electronic_Energy_ev -22799.05494

PM7_Dipole_Debye 5.00286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 286.51

PM7_COSMO_Volue_cubic_ang 305.01

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -5.324

PM7_Electronigativity_ev 5.324

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 3.3970488974113136

OPENEYE_Name methyl 5-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-oxo-1~{H}-pyrimidine-4-carboxylate

SMILES c1cc(ccc1Cc2nc(c(c(=O)[nH]2)O)C(=O)OC)O

Canonical_SMILES COC(=O)c1nc(Cc2ccc(cc2)O)[nH]c(=O)c1O

InChI 1/C13H12N2O5/c1-20-13(19)10-11(17)12(18)15-9(14-10)6-7-2-4-8(16)5-3-7/h2-5,16-17H,6H2,1H3,(H,14,15,18)/f/h15H

InChI_3D 1S/C13H12N2O5/c1-20-13(19)10-11(17)12(18)15-9(14-10)6-7-2-4-8(16)5-3-7/h2-5,16-17H,6H2,1H3,(H,14,15,18)

AuxInfo 1/1/N:12,1,2,3,4,13,5,6,10,8,7,9,11,14,15,18,19,16,17,20/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;;s5s10;s8d10;s9s10;d9;d11;s6;s7;s11s12;s1;s2;s3;s4;s12;s12;s12;s13;s13;s15;s18;s19;/rC:3.4697,3.0001,0;4.3329,1.4951,0;4.3417,3.5002,0;5.2049,1.9952,0;3.4697,2.0001,0;5.2137,3.0003,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.5995,-1.4976,0;2.6023,1.5026,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.0014,-1.9976,0;6.0812,3.4978,0;-.8653,-.5012,0;1.7334,-1.9976,0;3.0371,3.2507,0;4.3307,.9951,0;4.3417,4.0002,0;5.6364,1.7426,0;2.8495,-1.9306,0;2.3495,-1.0646,0;3.0325,-1.2476,0;2.851,1.0689,0;2.3535,1.9363,0;.8674,2.0126,0;6.0826,3.9977,0;-.8646,-1.0012,0;

Duplicates CHEMBL5192719

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192719.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192719.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192719.sdf

Formula	C₁₃H₁₂N₂O₅
MW	276.25
InChIKey	TYIIWLDOKNDGIP-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	0.5585
PSA	112.51
MR	69.6362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.89575
PM7_Total_Energy_ev	-3607.18325
PM7_Electronic_Energy_ev	-22799.05494
PM7_Dipole_Debye	5.00286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	286.51
PM7_COSMO_Volue_cubic_ang	305.01
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-5.324
PM7_Electronigativity_ev	5.324
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	3.3970488974113136
OPENEYE_Name	methyl 5-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-oxo-1~{H}-pyrimidine-4-carboxylate
SMILES	c1cc(ccc1Cc2nc(c(c(=O)[nH]2)O)C(=O)OC)O
Canonical_SMILES	COC(=O)c1nc(Cc2ccc(cc2)O)[nH]c(=O)c1O
InChI	1/C13H12N2O5/c1-20-13(19)10-11(17)12(18)15-9(14-10)6-7-2-4-8(16)5-3-7/h2-5,16-17H,6H2,1H3,(H,14,15,18)/f/h15H
InChI_3D	1S/C13H12N2O5/c1-20-13(19)10-11(17)12(18)15-9(14-10)6-7-2-4-8(16)5-3-7/h2-5,16-17H,6H2,1H3,(H,14,15,18)
AuxInfo	1/1/N:12,1,2,3,4,13,5,6,10,8,7,9,11,14,15,18,19,16,17,20/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;;s5s10;s8d10;s9s10;d9;d11;s6;s7;s11s12;s1;s2;s3;s4;s12;s12;s12;s13;s13;s15;s18;s19;/rC:3.4697,3.0001,0;4.3329,1.4951,0;4.3417,3.5002,0;5.2049,1.9952,0;3.4697,2.0001,0;5.2137,3.0003,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.5995,-1.4976,0;2.6023,1.5026,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.0014,-1.9976,0;6.0812,3.4978,0;-.8653,-.5012,0;1.7334,-1.9976,0;3.0371,3.2507,0;4.3307,.9951,0;4.3417,4.0002,0;5.6364,1.7426,0;2.8495,-1.9306,0;2.3495,-1.0646,0;3.0325,-1.2476,0;2.851,1.0689,0;2.3535,1.9363,0;.8674,2.0126,0;6.0826,3.9977,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5192719
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192719.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192719.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192719.sdf