CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197000 (2539849)

Formula C₂₀H₁₅Cl₂N₃O₃S

MW 448.32

InChIKey HOVIILJGMRCXFZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

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 4.8

logP 4.92488

PSA 113.3

MR 114.221

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.7276

PM7_Total_Energy_ev -4812.39617

PM7_Electronic_Energy_ev -38903.47565

PM7_Dipole_Debye 4.86

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -1.781

PM7_COSMO_Area_square_ang 405.23

PM7_COSMO_Volue_cubic_ang 488.97

PM7_Electron_Affinity_ev 1.781

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -5.63

PM7_Electronigativity_ev 5.63

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 4.117550012990387

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

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

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

InChI 1/C20H15Cl2N3O3S/c1-27-16-8-12(7-15(22)18(16)28-2)17-13(9-23)19(26)25-20(24-17)29-10-11-5-3-4-6-14(11)21/h3-8H,10H2,1-2H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C20H15Cl2N3O3S/c1-27-16-8-12(7-15(22)18(16)28-2)17-13(9-23)19(26)25-20(24-17)29-10-11-5-3-4-6-14(11)21/h3-8H,10H2,1-2H3,(H,24,25,26)

AuxInfo 1/1/N:18,19,2,3,4,5,7,6,1,20,9,8,14,12,13,10,15,11,16,17,28,29,21,22,23,24,25,26,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6s7;d4;s6;d10;d5s9;d7s11;s1;s8d14;s14;;;;s9;t1;s15d17;s16s17;d16;s10s18;s11s19;s17s20;s12;s13;s2;s3;s4;s5;s6;s7;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;3.4755,5.0052,0;.0021,-1.9989,0;1.7372,-2.0015,0;.8674,-1.4976,0;2.608,3.5026,0;-.0023,-2.9989,0;.8675,-3.5028,0;3.4814,4.0001,0;1.7417,-3.0066,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-.8727,-4.4964,0;1.7269,-5.0066,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;-.8698,-3.4964,0;.8631,-4.5027,0;2.6023,1.5026,0;4.3475,3.5001,0;2.607,-3.5079,0;1.3073,5.2551,0;2.6041,6.0077,0;1.3041,3.7557,0;3.9077,5.2565,0;-.4306,-1.7482,0;2.1698,-1.7508,0;-.3727,-4.4978,0;-1.3727,-4.4949,0;-.8741,-4.9964,0;1.9788,-4.5746,0;1.475,-5.4385,0;2.1588,-5.2585,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL5197000

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197000.sdf

Formula	C₂₀H₁₅Cl₂N₃O₃S
MW	448.32
InChIKey	HOVIILJGMRCXFZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
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	4.8
logP	4.92488
PSA	113.3
MR	114.221
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.7276
PM7_Total_Energy_ev	-4812.39617
PM7_Electronic_Energy_ev	-38903.47565
PM7_Dipole_Debye	4.86
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-1.781
PM7_COSMO_Area_square_ang	405.23
PM7_COSMO_Volue_cubic_ang	488.97
PM7_Electron_Affinity_ev	1.781
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-5.63
PM7_Electronigativity_ev	5.63
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	4.117550012990387
OPENEYE_Name	4-(3-chloro-4,5-dimethoxy-phenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3cc(c(c(c3)Cl)OC)OC
Canonical_SMILES	COc1c(Cl)cc(cc1OC)c1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N
InChI	1/C20H15Cl2N3O3S/c1-27-16-8-12(7-15(22)18(16)28-2)17-13(9-23)19(26)25-20(24-17)29-10-11-5-3-4-6-14(11)21/h3-8H,10H2,1-2H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C20H15Cl2N3O3S/c1-27-16-8-12(7-15(22)18(16)28-2)17-13(9-23)19(26)25-20(24-17)29-10-11-5-3-4-6-14(11)21/h3-8H,10H2,1-2H3,(H,24,25,26)
AuxInfo	1/1/N:18,19,2,3,4,5,7,6,1,20,9,8,14,12,13,10,15,11,16,17,28,29,21,22,23,24,25,26,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6s7;d4;s6;d10;d5s9;d7s11;s1;s8d14;s14;;;;s9;t1;s15d17;s16s17;d16;s10s18;s11s19;s17s20;s12;s13;s2;s3;s4;s5;s6;s7;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;3.4755,5.0052,0;.0021,-1.9989,0;1.7372,-2.0015,0;.8674,-1.4976,0;2.608,3.5026,0;-.0023,-2.9989,0;.8675,-3.5028,0;3.4814,4.0001,0;1.7417,-3.0066,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-.8727,-4.4964,0;1.7269,-5.0066,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;-.8698,-3.4964,0;.8631,-4.5027,0;2.6023,1.5026,0;4.3475,3.5001,0;2.607,-3.5079,0;1.3073,5.2551,0;2.6041,6.0077,0;1.3041,3.7557,0;3.9077,5.2565,0;-.4306,-1.7482,0;2.1698,-1.7508,0;-.3727,-4.4978,0;-1.3727,-4.4949,0;-.8741,-4.9964,0;1.9788,-4.5746,0;1.475,-5.4385,0;2.1588,-5.2585,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL5197000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197000.sdf