CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193099 (2535561)

Formula C₂₀H₁₆ClN₃O₄S

MW 429.88

InChIKey SKOZGSXFRXEISO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.97708

PSA 133.53

MR 111.234

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.11274

PM7_Total_Energy_ev -4854.15572

PM7_Electronic_Energy_ev -39209.05681

PM7_Dipole_Debye 4.84578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -1.761

PM7_COSMO_Area_square_ang 395.04

PM7_COSMO_Volue_cubic_ang 477.26

PM7_Electron_Affinity_ev 1.761

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -5.555

PM7_Electronigativity_ev 5.555

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 4.066687532946758

OPENEYE_Name 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxy-phenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3cc(c(c(c3)OC)OC)O

Canonical_SMILES COc1c(O)cc(cc1OC)c1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N

InChI 1/C20H16ClN3O4S/c1-27-16-8-12(7-15(25)18(16)28-2)17-13(9-22)19(26)24-20(23-17)29-10-11-5-3-4-6-14(11)21/h3-8,25H,10H2,1-2H3,(H,23,24,26)/f/h24H

InChI_3D 1S/C20H16ClN3O4S/c1-27-16-8-12(7-15(25)18(16)28-2)17-13(9-22)19(26)24-20(23-17)29-10-11-5-3-4-6-14(11)21/h3-8,25H,10H2,1-2H3,(H,23,24,26)

AuxInfo 1/1/N:18,19,2,3,4,5,6,7,1,20,9,8,14,13,10,11,15,12,16,17,29,21,22,23,25,24,26,27,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6s7;d4;s6;d7;d10s11;d5s9;s1;s8d14;s14;;;;s9;t1;s15d17;s16s17;d16;s10;s11s18;s12s19;s17s20;s13;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s23;s25;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7375,4.0051,0;3.4755,5.0052,0;-.0001,-1.9951,0;1.7349,-1.9951,0;.8674,-1.4976,0;2.608,3.5026,0;-.0001,-3.0003,0;1.7349,-3.0003,0;.8674,-3.508,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.6053,-4.4977,0;.0014,-5.008,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;-.8676,-3.4977,0;2.6024,-3.4977,0;.8674,-4.508,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;1.3041,3.7557,0;3.9077,5.2565,0;-.4327,-1.7445,0;2.1676,-1.7445,0;3.1053,-4.4963,0;2.1053,-4.4992,0;2.6068,-4.9977,0;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;-1.2999,-3.2465,0;

Duplicates CHEMBL5193099

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193099.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193099.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193099.sdf

Formula	C₂₀H₁₆ClN₃O₄S
MW	429.88
InChIKey	SKOZGSXFRXEISO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.97708
PSA	133.53
MR	111.234
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.11274
PM7_Total_Energy_ev	-4854.15572
PM7_Electronic_Energy_ev	-39209.05681
PM7_Dipole_Debye	4.84578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-1.761
PM7_COSMO_Area_square_ang	395.04
PM7_COSMO_Volue_cubic_ang	477.26
PM7_Electron_Affinity_ev	1.761
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-5.555
PM7_Electronigativity_ev	5.555
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	4.066687532946758
OPENEYE_Name	2-[(2-chlorophenyl)methylsulfanyl]-4-(3-hydroxy-4,5-dimethoxy-phenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3cc(c(c(c3)OC)OC)O
Canonical_SMILES	COc1c(O)cc(cc1OC)c1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N
InChI	1/C20H16ClN3O4S/c1-27-16-8-12(7-15(25)18(16)28-2)17-13(9-22)19(26)24-20(23-17)29-10-11-5-3-4-6-14(11)21/h3-8,25H,10H2,1-2H3,(H,23,24,26)/f/h24H
InChI_3D	1S/C20H16ClN3O4S/c1-27-16-8-12(7-15(25)18(16)28-2)17-13(9-22)19(26)24-20(23-17)29-10-11-5-3-4-6-14(11)21/h3-8,25H,10H2,1-2H3,(H,23,24,26)
AuxInfo	1/1/N:18,19,2,3,4,5,6,7,1,20,9,8,14,13,10,11,15,12,16,17,29,21,22,23,25,24,26,27,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6s7;d4;s6;d7;d10s11;d5s9;s1;s8d14;s14;;;;s9;t1;s15d17;s16s17;d16;s10;s11s18;s12s19;s17s20;s13;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s23;s25;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7375,4.0051,0;3.4755,5.0052,0;-.0001,-1.9951,0;1.7349,-1.9951,0;.8674,-1.4976,0;2.608,3.5026,0;-.0001,-3.0003,0;1.7349,-3.0003,0;.8674,-3.508,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.6053,-4.4977,0;.0014,-5.008,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;-.8676,-3.4977,0;2.6024,-3.4977,0;.8674,-4.508,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;1.3041,3.7557,0;3.9077,5.2565,0;-.4327,-1.7445,0;2.1676,-1.7445,0;3.1053,-4.4963,0;2.1053,-4.4992,0;2.6068,-4.9977,0;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;-1.2999,-3.2465,0;
Duplicates	CHEMBL5193099
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193099.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193099.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193099.sdf