CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196704 (2539517)

Formula C₁₉H₁₄ClN₃O₂S

MW 383.85

InChIKey LEFFNUPUIAUIKG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.26288

PSA 104.07

MR 102.719

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.00093

PM7_Total_Energy_ev -4114.19488

PM7_Electronic_Energy_ev -32436.90149

PM7_Dipole_Debye 6.37388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -1.534

PM7_COSMO_Area_square_ang 354.87

PM7_COSMO_Volue_cubic_ang 436.11

PM7_Electron_Affinity_ev 1.534

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 3.8030480842425782

OPENEYE_Name 2-[(2-chlorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccccc3OC

Canonical_SMILES COc1ccccc1c1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N

InChI 1/C19H14ClN3O2S/c1-25-16-9-5-3-7-13(16)17-14(10-21)18(24)23-19(22-17)26-11-12-6-2-4-8-15(12)20/h2-9H,11H2,1H3,(H,22,23,24)/f/h23H

InChI_3D 1S/C19H14ClN3O2S/c1-25-16-9-5-3-7-13(16)17-14(10-21)18(24)23-19(22-17)26-11-12-6-2-4-8-15(12)20/h2-9H,11H2,1H3,(H,22,23,24)

AuxInfo 1/1/N:18,3,2,5,4,7,6,9,8,1,19,11,10,14,13,12,15,16,17,26,20,21,22,23,24,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;d6;d7;d8s10;d9s11;s1;s10d14;s14;;;s11;t1;s15d17;s16s17;d16;s12s18;s17s19;s13;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;/rC:-.8653,-.5012,0;-.0047,-2.9977,0;1.7403,5.0052,0;.8585,-3.5027,0;2.6049,5.5077,0;-.0046,-1.9976,0;1.7375,4.0051,0;1.7305,-3.0027,0;3.4755,5.0052,0;.8674,-1.4976,0;2.608,3.5026,0;1.7394,-1.9976,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;3.4714,-2.0027,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6069,-1.5002,0;2.6023,1.5026,0;4.3475,3.5001,0;-.4384,-3.2464,0;1.3073,5.2551,0;.8563,-4.0027,0;2.6041,6.0077,0;-.4372,-1.747,0;1.3041,3.7557,0;2.162,-3.2553,0;3.9077,5.2565,0;3.2201,-2.435,0;3.7227,-1.5704,0;3.9037,-2.254,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL5196704

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196704.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196704.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196704.sdf

Formula	C₁₉H₁₄ClN₃O₂S
MW	383.85
InChIKey	LEFFNUPUIAUIKG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.26288
PSA	104.07
MR	102.719
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.00093
PM7_Total_Energy_ev	-4114.19488
PM7_Electronic_Energy_ev	-32436.90149
PM7_Dipole_Debye	6.37388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-1.534
PM7_COSMO_Area_square_ang	354.87
PM7_COSMO_Volue_cubic_ang	436.11
PM7_Electron_Affinity_ev	1.534
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	3.8030480842425782
OPENEYE_Name	2-[(2-chlorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccccc3OC
Canonical_SMILES	COc1ccccc1c1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N
InChI	1/C19H14ClN3O2S/c1-25-16-9-5-3-7-13(16)17-14(10-21)18(24)23-19(22-17)26-11-12-6-2-4-8-15(12)20/h2-9H,11H2,1H3,(H,22,23,24)/f/h23H
InChI_3D	1S/C19H14ClN3O2S/c1-25-16-9-5-3-7-13(16)17-14(10-21)18(24)23-19(22-17)26-11-12-6-2-4-8-15(12)20/h2-9H,11H2,1H3,(H,22,23,24)
AuxInfo	1/1/N:18,3,2,5,4,7,6,9,8,1,19,11,10,14,13,12,15,16,17,26,20,21,22,23,24,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;d6;d7;d8s10;d9s11;s1;s10d14;s14;;;s11;t1;s15d17;s16s17;d16;s12s18;s17s19;s13;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;/rC:-.8653,-.5012,0;-.0047,-2.9977,0;1.7403,5.0052,0;.8585,-3.5027,0;2.6049,5.5077,0;-.0046,-1.9976,0;1.7375,4.0051,0;1.7305,-3.0027,0;3.4755,5.0052,0;.8674,-1.4976,0;2.608,3.5026,0;1.7394,-1.9976,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;3.4714,-2.0027,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6069,-1.5002,0;2.6023,1.5026,0;4.3475,3.5001,0;-.4384,-3.2464,0;1.3073,5.2551,0;.8563,-4.0027,0;2.6041,6.0077,0;-.4372,-1.747,0;1.3041,3.7557,0;2.162,-3.2553,0;3.9077,5.2565,0;3.2201,-2.435,0;3.7227,-1.5704,0;3.9037,-2.254,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL5196704
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196704.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196704.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196704.sdf