CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198198 (2541117)

Formula C₂₀H₁₄ClF₂N₃O₃S

MW 449.86

InChIKey XHNHKQPGDJHOKV-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

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 4.79

logP 4.86428

PSA 113.3

MR 109.313

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.64604

PM7_Total_Energy_ev -5463.65064

PM7_Electronic_Energy_ev -41861.1956

PM7_Dipole_Debye 5.12895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 396.34

PM7_COSMO_Volue_cubic_ang 478.35

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -5.784

PM7_Electronigativity_ev 5.784

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 4.248749809499619

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

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

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

InChI 1/C20H14ClF2N3O3S/c1-28-16-8-11(6-7-15(16)29-19(22)23)17-13(9-24)18(27)26-20(25-17)30-10-12-4-2-3-5-14(12)21/h2-8,19H,10H2,1H3,(H,25,26,27)/f/h26H

InChI_3D 1S/C20H14ClF2N3O3S/c1-28-16-8-11(6-7-15(16)29-19(22)23)17-13(9-24)18(27)26-20(25-17)30-10-12-4-2-3-5-14(12)21/h2-8,19H,10H2,1H3,(H,25,26,27)

AuxInfo 1/1/N:18,2,3,5,7,4,6,8,1,19,9,10,14,13,11,12,15,16,20,17,30,27,28,21,22,23,24,25,26,29/E:(22,23)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOOFFSClHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s6;s8d11;d7s10;s1;s9d14;s14;;;s10;;t1;s15d17;s16s17;d16;s12s18;s11s20;s20;s20;s17s19;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s23;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7327,-1.9989,0;1.7375,4.0051,0;1.7371,-2.9989,0;3.4755,5.0052,0;-.0024,-2.0015,0;.8674,-1.4976,0;2.608,3.5026,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-.8707,-4.5079,0;2.6052,2.5026,0;1.7399,-4.9989,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;-.8722,-3.5079,0;.8717,-4.5027,0;1.2437,-5.8671,0;2.6081,-5.4951,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;2.1654,-1.7482,0;1.3041,3.7557,0;2.1708,-3.2476,0;3.9077,5.2565,0;-.435,-1.7508,0;-.3707,-4.5071,0;-1.3707,-4.5086,0;-.87,-5.0079,0;3.1052,2.5011,0;2.1052,2.504,0;1.988,-4.5648,0;.8674,2.0126,0;

Duplicates CHEMBL5198198

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198198.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198198.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198198.sdf

Formula	C₂₀H₁₄ClF₂N₃O₃S
MW	449.86
InChIKey	XHNHKQPGDJHOKV-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
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	4.79
logP	4.86428
PSA	113.3
MR	109.313
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.64604
PM7_Total_Energy_ev	-5463.65064
PM7_Electronic_Energy_ev	-41861.1956
PM7_Dipole_Debye	5.12895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	396.34
PM7_COSMO_Volue_cubic_ang	478.35
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-5.784
PM7_Electronigativity_ev	5.784
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	4.248749809499619
OPENEYE_Name	2-[(2-chlorophenyl)methylsulfanyl]-4-[4-(difluoromethoxy)-3-methoxy-phenyl]-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccc(c(c3)OC)OC(F)F
Canonical_SMILES	N#Cc1c(=O)[nH]c(nc1c1ccc(c(c1)OC)OC(F)F)SCc1ccccc1Cl
InChI	1/C20H14ClF2N3O3S/c1-28-16-8-11(6-7-15(16)29-19(22)23)17-13(9-24)18(27)26-20(25-17)30-10-12-4-2-3-5-14(12)21/h2-8,19H,10H2,1H3,(H,25,26,27)/f/h26H
InChI_3D	1S/C20H14ClF2N3O3S/c1-28-16-8-11(6-7-15(16)29-19(22)23)17-13(9-24)18(27)26-20(25-17)30-10-12-4-2-3-5-14(12)21/h2-8,19H,10H2,1H3,(H,25,26,27)
AuxInfo	1/1/N:18,2,3,5,7,4,6,8,1,19,9,10,14,13,11,12,15,16,20,17,30,27,28,21,22,23,24,25,26,29/E:(22,23)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOOFFSClHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s6;s8d11;d7s10;s1;s9d14;s14;;;s10;;t1;s15d17;s16s17;d16;s12s18;s11s20;s20;s20;s17s19;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s23;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7327,-1.9989,0;1.7375,4.0051,0;1.7371,-2.9989,0;3.4755,5.0052,0;-.0024,-2.0015,0;.8674,-1.4976,0;2.608,3.5026,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-.8707,-4.5079,0;2.6052,2.5026,0;1.7399,-4.9989,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;-.8722,-3.5079,0;.8717,-4.5027,0;1.2437,-5.8671,0;2.6081,-5.4951,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;2.1654,-1.7482,0;1.3041,3.7557,0;2.1708,-3.2476,0;3.9077,5.2565,0;-.435,-1.7508,0;-.3707,-4.5071,0;-1.3707,-4.5086,0;-.87,-5.0079,0;3.1052,2.5011,0;2.1052,2.504,0;1.988,-4.5648,0;.8674,2.0126,0;
Duplicates	CHEMBL5198198
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198198.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198198.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198198.sdf