CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196768 (2539596)

Formula C₂₀H₁₆ClN₃O₂S

MW 397.88

InChIKey JXDOJSKIEHEGEV-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

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 4.4

logP 4.57128

PSA 104.07

MR 107.685

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.21513

PM7_Total_Energy_ev -4264.35742

PM7_Electronic_Energy_ev -33698.8406

PM7_Dipole_Debye 7.24865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -1.573

PM7_COSMO_Area_square_ang 380.76

PM7_COSMO_Volue_cubic_ang 452.19

PM7_Electron_Affinity_ev 1.573

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -5.3705

PM7_Electronigativity_ev 5.3705

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 3.7975339368005265

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

SMILES C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccc(c(c3)C)OC

Canonical_SMILES N#Cc1c(=O)[nH]c(nc1c1ccc(c(c1)C)OC)SCc1ccccc1Cl

InChI 1/C20H16ClN3O2S/c1-12-9-13(7-8-17(12)26-2)18-15(10-22)19(25)24-20(23-18)27-11-14-5-3-4-6-16(14)21/h3-9H,11H2,1-2H3,(H,23,24,25)/f/h24H

InChI_3D 1S/C20H16ClN3O2S/c1-12-9-13(7-8-17(12)26-2)18-15(10-22)19(25)24-20(23-18)27-11-14-5-3-4-6-16(14)21/h3-9H,11H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:18,19,2,3,5,7,4,6,8,1,20,11,9,10,14,13,12,15,16,17,27,21,22,23,24,25,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s8;s6d11;d7s10;s1;s9d14;s14;;s11;;s10;t1;s15d17;s16s17;d16;s12s19;s17s20;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;-.0001,-1.9951,0;1.7375,4.0051,0;-.0001,-3.0003,0;3.4755,5.0052,0;1.7349,-1.9951,0;.8674,-1.4976,0;2.608,3.5026,0;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;2.6024,-3.4977,0;.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;.8674,-4.508,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;-.4327,-1.7445,0;1.3041,3.7557,0;-.4338,-3.249,0;3.9077,5.2565,0;2.1676,-1.7445,0;2.3537,-3.9315,0;2.8511,-3.064,0;3.0361,-3.7465,0;-.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;

Duplicates CHEMBL5196768

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196768.sdf

Formula	C₂₀H₁₆ClN₃O₂S
MW	397.88
InChIKey	JXDOJSKIEHEGEV-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
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	4.4
logP	4.57128
PSA	104.07
MR	107.685
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.21513
PM7_Total_Energy_ev	-4264.35742
PM7_Electronic_Energy_ev	-33698.8406
PM7_Dipole_Debye	7.24865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-1.573
PM7_COSMO_Area_square_ang	380.76
PM7_COSMO_Volue_cubic_ang	452.19
PM7_Electron_Affinity_ev	1.573
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-5.3705
PM7_Electronigativity_ev	5.3705
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	3.7975339368005265
OPENEYE_Name	2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxy-3-methyl-phenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccc(c(c3)C)OC
Canonical_SMILES	N#Cc1c(=O)[nH]c(nc1c1ccc(c(c1)C)OC)SCc1ccccc1Cl
InChI	1/C20H16ClN3O2S/c1-12-9-13(7-8-17(12)26-2)18-15(10-22)19(25)24-20(23-18)27-11-14-5-3-4-6-16(14)21/h3-9H,11H2,1-2H3,(H,23,24,25)/f/h24H
InChI_3D	1S/C20H16ClN3O2S/c1-12-9-13(7-8-17(12)26-2)18-15(10-22)19(25)24-20(23-18)27-11-14-5-3-4-6-16(14)21/h3-9H,11H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:18,19,2,3,5,7,4,6,8,1,20,11,9,10,14,13,12,15,16,17,27,21,22,23,24,25,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s8;s6d11;d7s10;s1;s9d14;s14;;s11;;s10;t1;s15d17;s16s17;d16;s12s19;s17s20;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;-.0001,-1.9951,0;1.7375,4.0051,0;-.0001,-3.0003,0;3.4755,5.0052,0;1.7349,-1.9951,0;.8674,-1.4976,0;2.608,3.5026,0;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;2.6024,-3.4977,0;.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;.8674,-4.508,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;-.4327,-1.7445,0;1.3041,3.7557,0;-.4338,-3.249,0;3.9077,5.2565,0;2.1676,-1.7445,0;2.3537,-3.9315,0;2.8511,-3.064,0;3.0361,-3.7465,0;-.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;
Duplicates	CHEMBL5196768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196768.sdf