CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193502 (2536004)

Formula C₁₁H₁₀N₂O₄S

MW 266.27

InChIKey YCTWBAXIYUUFLD-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.9144

PSA 120.52

MR 65.4902

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.60106

PM7_Total_Energy_ev -3215.66435

PM7_Electronic_Energy_ev -19542.1908

PM7_Dipole_Debye 4.84881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 267.84

PM7_COSMO_Volue_cubic_ang 284.4

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 3.3722624529218805

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

SMILES c1cc(sc1)Cc2nc(c(c(=O)[nH]2)O)C(=O)OC

Canonical_SMILES COC(=O)c1nc(Cc2cccs2)[nH]c(=O)c1O

InChI 1/C11H10N2O4S/c1-17-11(16)8-9(14)10(15)13-7(12-8)5-6-3-2-4-18-6/h2-4,14H,5H2,1H3,(H,12,13,15)/f/h13H

InChI_3D 1S/C11H10N2O4S/c1-17-11(16)8-9(14)10(15)13-7(12-8)5-6-3-2-4-18-6/h2-4,14H,5H2,1H3,(H,12,13,15)

AuxInfo 1/1/N:10,1,2,3,11,4,8,6,5,7,9,12,13,16,14,15,17,18/F:m/rA:28nCCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;s6;;s4s8;s6d8;s7s8;d7;d9;s5;s9s10;s3s4;s1;s2;s3;s10;s10;s10;s11;s11;s13;s16;/rC:4.5582,3.2025,0;3.5783,2.9958,0;5.0546,2.3345,0;3.4697,2.0001,0;;.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;-.8653,-.5012,0;1.7334,-1.9976,0;4.3867,1.5898,0;4.7629,3.6587,0;3.2076,3.3313,0;5.5518,2.2817,0;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;-.8646,-1.0012,0;

Duplicates CHEMBL5193502

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193502.sdf

Formula	C₁₁H₁₀N₂O₄S
MW	266.27
InChIKey	YCTWBAXIYUUFLD-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.9144
PSA	120.52
MR	65.4902
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.60106
PM7_Total_Energy_ev	-3215.66435
PM7_Electronic_Energy_ev	-19542.1908
PM7_Dipole_Debye	4.84881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	267.84
PM7_COSMO_Volue_cubic_ang	284.4
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	3.3722624529218805
OPENEYE_Name	methyl 5-hydroxy-6-oxo-2-(2-thienylmethyl)-1~{H}-pyrimidine-4-carboxylate
SMILES	c1cc(sc1)Cc2nc(c(c(=O)[nH]2)O)C(=O)OC
Canonical_SMILES	COC(=O)c1nc(Cc2cccs2)[nH]c(=O)c1O
InChI	1/C11H10N2O4S/c1-17-11(16)8-9(14)10(15)13-7(12-8)5-6-3-2-4-18-6/h2-4,14H,5H2,1H3,(H,12,13,15)/f/h13H
InChI_3D	1S/C11H10N2O4S/c1-17-11(16)8-9(14)10(15)13-7(12-8)5-6-3-2-4-18-6/h2-4,14H,5H2,1H3,(H,12,13,15)
AuxInfo	1/1/N:10,1,2,3,11,4,8,6,5,7,9,12,13,16,14,15,17,18/F:m/rA:28nCCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;s6;;s4s8;s6d8;s7s8;d7;d9;s5;s9s10;s3s4;s1;s2;s3;s10;s10;s10;s11;s11;s13;s16;/rC:4.5582,3.2025,0;3.5783,2.9958,0;5.0546,2.3345,0;3.4697,2.0001,0;;.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;-.8653,-.5012,0;1.7334,-1.9976,0;4.3867,1.5898,0;4.7629,3.6587,0;3.2076,3.3313,0;5.5518,2.2817,0;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;-.8646,-1.0012,0;
Duplicates	CHEMBL5193502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193502.sdf