CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192508 (2534894)

Formula C₂₀H₁₆ClN₃O₃S

MW 413.88

InChIKey HUTZQZHLCXIYIF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.27148

PSA 113.3

MR 109.211

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.27123

PM7_Total_Energy_ev -4559.00003

PM7_Electronic_Energy_ev -36935.09594

PM7_Dipole_Debye 7.05585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -1.51

PM7_COSMO_Area_square_ang 384.21

PM7_COSMO_Volue_cubic_ang 468.75

PM7_Electron_Affinity_ev 1.51

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 3.6467208784431957

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

SMILES C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3cc(ccc3OC)OC

Canonical_SMILES COc1ccc(c(c1)c1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N)OC

InChI 1/C20H16ClN3O3S/c1-26-13-7-8-17(27-2)14(9-13)18-15(10-22)19(25)24-20(23-18)28-11-12-5-3-4-6-16(12)21/h3-9H,11H2,1-2H3,(H,23,24,25)/f/h24H

InChI_3D 1S/C20H16ClN3O3S/c1-26-13-7-8-17(27-2)14(9-13)18-15(10-22)19(25)24-20(23-18)28-11-12-5-3-4-6-16(12)21/h3-9H,11H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:18,19,2,3,4,7,5,6,8,1,20,10,11,9,14,13,12,15,16,17,28,21,22,23,24,25,26,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;;s8;d4;s5d8;s6d9;d7s10;s1;s9d14;s14;;;;s10;t1;s15d17;s16s17;d16;s11s18;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;1.7375,4.0051,0;.8585,-3.5027,0;1.7305,-3.0027,0;3.4755,5.0052,0;-.0046,-1.9976,0;.8674,-1.4976,0;2.608,3.5026,0;-.0047,-2.9977,0;1.7394,-1.9976,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.7367,-2.9925,0;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;-.8722,-3.4951,0;2.6069,-1.5002,0;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;.8563,-4.0027,0;2.162,-3.2553,0;3.9077,5.2565,0;-.4372,-1.747,0;-1.4854,-2.5603,0;-1.988,-3.4248,0;-2.169,-2.7413,0;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 CHEMBL5192508

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192508.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192508.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192508.sdf

Formula	C₂₀H₁₆ClN₃O₃S
MW	413.88
InChIKey	HUTZQZHLCXIYIF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.27148
PSA	113.3
MR	109.211
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.27123
PM7_Total_Energy_ev	-4559.00003
PM7_Electronic_Energy_ev	-36935.09594
PM7_Dipole_Debye	7.05585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-1.51
PM7_COSMO_Area_square_ang	384.21
PM7_COSMO_Volue_cubic_ang	468.75
PM7_Electron_Affinity_ev	1.51
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	3.6467208784431957
OPENEYE_Name	2-[(2-chlorophenyl)methylsulfanyl]-4-(2,5-dimethoxyphenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3cc(ccc3OC)OC
Canonical_SMILES	COc1ccc(c(c1)c1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N)OC
InChI	1/C20H16ClN3O3S/c1-26-13-7-8-17(27-2)14(9-13)18-15(10-22)19(25)24-20(23-18)28-11-12-5-3-4-6-16(12)21/h3-9H,11H2,1-2H3,(H,23,24,25)/f/h24H
InChI_3D	1S/C20H16ClN3O3S/c1-26-13-7-8-17(27-2)14(9-13)18-15(10-22)19(25)24-20(23-18)28-11-12-5-3-4-6-16(12)21/h3-9H,11H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:18,19,2,3,4,7,5,6,8,1,20,10,11,9,14,13,12,15,16,17,28,21,22,23,24,25,26,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;;s8;d4;s5d8;s6d9;d7s10;s1;s9d14;s14;;;;s10;t1;s15d17;s16s17;d16;s11s18;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;1.7375,4.0051,0;.8585,-3.5027,0;1.7305,-3.0027,0;3.4755,5.0052,0;-.0046,-1.9976,0;.8674,-1.4976,0;2.608,3.5026,0;-.0047,-2.9977,0;1.7394,-1.9976,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-1.7367,-2.9925,0;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;-.8722,-3.4951,0;2.6069,-1.5002,0;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;.8563,-4.0027,0;2.162,-3.2553,0;3.9077,5.2565,0;-.4372,-1.747,0;-1.4854,-2.5603,0;-1.988,-3.4248,0;-2.169,-2.7413,0;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	CHEMBL5192508
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192508.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192508.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192508.sdf