CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190514 (2532748)

Formula C₂₀H₁₉Cl₂N₅O₂S

MW 464.37

InChIKey CKZXLBVKAYSONS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.2659

PSA 121.61

MR 124.445

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.18349

PM7_Total_Energy_ev -4944.4059

PM7_Electronic_Energy_ev -39737.67957

PM7_Dipole_Debye 3.08498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.152

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 428.82

PM7_COSMO_Volue_cubic_ang 502.96

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.152

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 2.7466806275579807

OPENEYE_Name [4-amino-2-[(2-methyl-6-morpholino-3-pyridyl)amino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone

SMILES c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(nc3C)N4CCOCC4)N)Cl

Canonical_SMILES Cc1nc(ccc1Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N)N1CCOCC1

InChI 1/C20H19Cl2N5O2S/c1-11-14(5-6-15(24-11)27-7-9-29-10-8-27)25-20-26-19(23)18(30-20)17(28)16-12(21)3-2-4-13(16)22/h2-6H,7-10,23H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C20H19Cl2N5O2S/c1-11-14(5-6-15(24-11)27-7-9-29-10-8-27)25-20-26-19(23)18(30-20)17(28)16-12(21)3-2-4-13(16)22/h2-6H,7-10,23H2,1H3,(H,25,26)

AuxInfo 1/1/N:20,1,3,4,2,5,16,17,18,19,11,8,9,7,12,6,15,10,13,14,29,30,24,21,25,22,23,26,27,28/E:(3,4)(7,8)(9,10)(12,13)(21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;;d7;s5;d10;;s6s10;;;s16;s17;s11;s11d12;s13d14;s12s16s17;s13;s7s14;d15;s18s19;s10s14;s8;s9;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s24;s24;s25;/rC:5.8033,-3.0606,0;;5.3884,-3.9704,0;5.2175,-2.2438,0;-.8675,.4975,0;3.8076,-3.255,0;.8675,.4975,0;4.3935,-4.0718,0;4.2166,-2.3368,0;2.2276,-2.5455,0;.8675,1.5027,0;-.8675,1.5027,0;1.2275,-2.5453,0;1.7313,-1.0038,0;2.8128,-3.3563,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.3856,2.3732,0;0,2.0104,0;.9207,-1.5921,0;-1.735,2.0001,0;.6386,-3.3535,0;1.7328,-.0038,0;2.4032,-4.2686,0;-3.479,3.0002,0;2.5425,-1.5961,0;3.9825,-4.9834,0;3.6338,-1.5242,0;6.301,-3.0121,0;0,-.5,0;5.6798,-4.3767,0;5.425,-1.7888,0;-1.3001,.2469,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.8413,-3.8106,0;.1414,-3.3005,0;2.1662,.2456,0;

Duplicates CHEMBL5190514

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190514.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190514.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190514.sdf

Formula	C₂₀H₁₉Cl₂N₅O₂S
MW	464.37
InChIKey	CKZXLBVKAYSONS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.2659
PSA	121.61
MR	124.445
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.18349
PM7_Total_Energy_ev	-4944.4059
PM7_Electronic_Energy_ev	-39737.67957
PM7_Dipole_Debye	3.08498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.152
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	428.82
PM7_COSMO_Volue_cubic_ang	502.96
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.152
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	2.7466806275579807
OPENEYE_Name	[4-amino-2-[(2-methyl-6-morpholino-3-pyridyl)amino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILES	c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(nc3C)N4CCOCC4)N)Cl
Canonical_SMILES	Cc1nc(ccc1Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N)N1CCOCC1
InChI	1/C20H19Cl2N5O2S/c1-11-14(5-6-15(24-11)27-7-9-29-10-8-27)25-20-26-19(23)18(30-20)17(28)16-12(21)3-2-4-13(16)22/h2-6H,7-10,23H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C20H19Cl2N5O2S/c1-11-14(5-6-15(24-11)27-7-9-29-10-8-27)25-20-26-19(23)18(30-20)17(28)16-12(21)3-2-4-13(16)22/h2-6H,7-10,23H2,1H3,(H,25,26)
AuxInfo	1/1/N:20,1,3,4,2,5,16,17,18,19,11,8,9,7,12,6,15,10,13,14,29,30,24,21,25,22,23,26,27,28/E:(3,4)(7,8)(9,10)(12,13)(21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOOSClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;;d7;s5;d10;;s6s10;;;s16;s17;s11;s11d12;s13d14;s12s16s17;s13;s7s14;d15;s18s19;s10s14;s8;s9;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s24;s24;s25;/rC:5.8033,-3.0606,0;;5.3884,-3.9704,0;5.2175,-2.2438,0;-.8675,.4975,0;3.8076,-3.255,0;.8675,.4975,0;4.3935,-4.0718,0;4.2166,-2.3368,0;2.2276,-2.5455,0;.8675,1.5027,0;-.8675,1.5027,0;1.2275,-2.5453,0;1.7313,-1.0038,0;2.8128,-3.3563,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.3856,2.3732,0;0,2.0104,0;.9207,-1.5921,0;-1.735,2.0001,0;.6386,-3.3535,0;1.7328,-.0038,0;2.4032,-4.2686,0;-3.479,3.0002,0;2.5425,-1.5961,0;3.9825,-4.9834,0;3.6338,-1.5242,0;6.301,-3.0121,0;0,-.5,0;5.6798,-4.3767,0;5.425,-1.7888,0;-1.3001,.2469,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.8413,-3.8106,0;.1414,-3.3005,0;2.1662,.2456,0;
Duplicates	CHEMBL5190514
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190514.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190514.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190514.sdf