CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193478 (2535977)

Formula C₁₁H₁₀N₂O₄S

MW 266.27

InChIKey KFRFMUBYXFRAOC-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 4

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 0.54

logP 1.299

PSA 120.52

MR 66.4392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.84033

PM7_Total_Energy_ev -3215.65701

PM7_Electronic_Energy_ev -19779.27231

PM7_Dipole_Debye 6.17231

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -1.447

PM7_COSMO_Area_square_ang 261.82

PM7_COSMO_Volue_cubic_ang 283.69

PM7_Electron_Affinity_ev 1.447

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -5.3325

PM7_Electronigativity_ev 5.3325

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 3.65918881096384

OPENEYE_Name methyl 5-hydroxy-2-(3-methyl-2-thienyl)-6-oxo-1~{H}-pyrimidine-4-carboxylate

SMILES c1csc(c1C)c2nc(c(c(=O)[nH]2)O)C(=O)OC

Canonical_SMILES COC(=O)c1nc([nH]c(=O)c1O)c1sccc1C

InChI 1/C11H10N2O4S/c1-5-3-4-18-8(5)9-12-6(11(16)17-2)7(14)10(15)13-9/h3-4,14H,1-2H3,(H,12,13,15)/f/h13H

InChI_3D 1S/C11H10N2O4S/c1-5-3-4-18-8(5)9-12-6(11(16)17-2)7(14)10(15)13-9/h3-4,14H,1-2H3,(H,12,13,15)

AuxInfo 1/1/N:10,11,1,2,3,7,6,4,5,8,9,12,13,16,14,15,17,18/F:m/rA:28nCCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:d1;s1;d3;s4;;d6;s6;s7;s3;;d5s7;s5s8;d8;d9;s6;s9s11;s2s4;s1;s2;s10;s10;s10;s11;s11;s11;s13;s16;/rC:3.6908,2.705,0;4.1872,1.837,0;2.7108,2.4983,0;2.6023,1.5026,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;1.9695,3.1694,0;2.5995,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;1.7334,-1.9976,0;3.5192,1.0923,0;3.8954,3.1612,0;4.6844,1.7842,0;2.3051,3.5401,0;1.6339,2.7987,0;1.5988,3.505,0;2.8495,-1.9306,0;2.3495,-1.0646,0;3.0325,-1.2476,0;.8674,2.0126,0;-.8646,-1.0012,0;

Duplicates CHEMBL5193478

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193478.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193478.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193478.sdf

Formula	C₁₁H₁₀N₂O₄S
MW	266.27
InChIKey	KFRFMUBYXFRAOC-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	4
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	0.54
logP	1.299
PSA	120.52
MR	66.4392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.84033
PM7_Total_Energy_ev	-3215.65701
PM7_Electronic_Energy_ev	-19779.27231
PM7_Dipole_Debye	6.17231
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-1.447
PM7_COSMO_Area_square_ang	261.82
PM7_COSMO_Volue_cubic_ang	283.69
PM7_Electron_Affinity_ev	1.447
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-5.3325
PM7_Electronigativity_ev	5.3325
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	3.65918881096384
OPENEYE_Name	methyl 5-hydroxy-2-(3-methyl-2-thienyl)-6-oxo-1~{H}-pyrimidine-4-carboxylate
SMILES	c1csc(c1C)c2nc(c(c(=O)[nH]2)O)C(=O)OC
Canonical_SMILES	COC(=O)c1nc([nH]c(=O)c1O)c1sccc1C
InChI	1/C11H10N2O4S/c1-5-3-4-18-8(5)9-12-6(11(16)17-2)7(14)10(15)13-9/h3-4,14H,1-2H3,(H,12,13,15)/f/h13H
InChI_3D	1S/C11H10N2O4S/c1-5-3-4-18-8(5)9-12-6(11(16)17-2)7(14)10(15)13-9/h3-4,14H,1-2H3,(H,12,13,15)
AuxInfo	1/1/N:10,11,1,2,3,7,6,4,5,8,9,12,13,16,14,15,17,18/F:m/rA:28nCCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:d1;s1;d3;s4;;d6;s6;s7;s3;;d5s7;s5s8;d8;d9;s6;s9s11;s2s4;s1;s2;s10;s10;s10;s11;s11;s11;s13;s16;/rC:3.6908,2.705,0;4.1872,1.837,0;2.7108,2.4983,0;2.6023,1.5026,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;1.9695,3.1694,0;2.5995,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;1.7334,-1.9976,0;3.5192,1.0923,0;3.8954,3.1612,0;4.6844,1.7842,0;2.3051,3.5401,0;1.6339,2.7987,0;1.5988,3.505,0;2.8495,-1.9306,0;2.3495,-1.0646,0;3.0325,-1.2476,0;.8674,2.0126,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5193478
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193478.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193478.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193478.sdf