CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190264_s0_p0 (2532450)

Formula C₂₄H₂₈Cl₂N₆OS

MW 519.49

InChIKey BAJWJQKHEVLEIH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 1

XLogP3 0

XLogP 4.83

logP 6.1436

PSA 115.62

MR 149.399

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.4445

PM7_Total_Energy_ev -5448.46011

PM7_Electronic_Energy_ev -48912.98925

PM7_Dipole_Debye 3.66603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.965

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 495.79

PM7_COSMO_Volue_cubic_ang 595.22

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 7.965

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 2.5865541173230513

OPENEYE_Name [4-amino-2-[[6-[(1~{S},3~{R},4~{S})-3-isopropyl-4-methyl-piperazin-1-yl]-2-methyl-3-pyridyl]amino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone

SMILES c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(nc3C)N4CCN(C(C4)C(C)C)C)N)Cl

Canonical_SMILES CC([C@@H]1CN(CCN1C)c1ccc(c(n1)C)Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N)C

InChI 1/C24H28Cl2N6OS/c1-13(2)18-12-32(11-10-31(18)4)19-9-8-17(14(3)28-19)29-24-30-23(27)22(34-24)21(33)20-15(25)6-5-7-16(20)26/h5-9,13,18H,10-12,27H2,1-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H28Cl2N6OS/c1-13(2)18-12-32(11-10-31(18)4)19-9-8-17(14(3)28-19)29-24-30-23(27)22(34-24)21(33)20-15(25)6-5-7-16(20)26/h5-9,13,18H,10-12,27H2,1-4H3,(H,29,30)/t18-/m0/s1

AuxInfo 1/1/N:21,22,20,23,1,3,4,2,5,17,16,18,24,11,8,9,7,19,12,6,15,10,13,14,33,34,29,25,30,26,28,27,31,32/E:(1,2)(6,7)(15,16)(25,26)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;;d7;s5;d10;;s6s10;;s16;;s18;s11;;;;s19s21s22;s11d12;s13d14;s12s16s18;s17s19s23;s13;s7s14;d15;s10s14;s8;s9;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s29;s29;s30;/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;-1.7352,3.0001,0;-2.6071,3.5001,0;-2.5981,1.4952,0;-3.4701,1.9952,0;2.3856,2.3732,0;-5.3625,1.3014,0;-6.1815,2.4543,0;-4.997,3.8706,0;-5.1955,2.2873,0;0,2.0104,0;.9207,-1.5921,0;-1.735,2.0001,0;-3.4788,3.0001,0;.6386,-3.3535,0;1.7328,-.0038,0;2.4032,-4.2686,0;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;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-3.6388,1.5245,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-5.8554,1.3848,0;-4.8695,1.2179,0;-5.4459,.8084,0;-6.098,2.9473,0;-6.2649,1.9613,0;-6.6745,2.5378,0;-4.7482,4.3044,0;-5.2457,3.4369,0;-5.4307,4.1193,0;-5.112,2.7803,0;.8413,-3.8106,0;.1414,-3.3005,0;2.1662,.2456,0;

Duplicates CHEMBL5190264_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p0.sdf

Formula	C₂₄H₂₈Cl₂N₆OS
MW	519.49
InChIKey	BAJWJQKHEVLEIH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	1
XLogP3	0
XLogP	4.83
logP	6.1436
PSA	115.62
MR	149.399
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.4445
PM7_Total_Energy_ev	-5448.46011
PM7_Electronic_Energy_ev	-48912.98925
PM7_Dipole_Debye	3.66603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.965
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	495.79
PM7_COSMO_Volue_cubic_ang	595.22
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	7.965
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	2.5865541173230513
OPENEYE_Name	[4-amino-2-[[6-[(1~{S},3~{R},4~{S})-3-isopropyl-4-methyl-piperazin-1-yl]-2-methyl-3-pyridyl]amino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILES	c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(nc3C)N4CCN(C(C4)C(C)C)C)N)Cl
Canonical_SMILES	CC([C@@H]1CN(CCN1C)c1ccc(c(n1)C)Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N)C
InChI	1/C24H28Cl2N6OS/c1-13(2)18-12-32(11-10-31(18)4)19-9-8-17(14(3)28-19)29-24-30-23(27)22(34-24)21(33)20-15(25)6-5-7-16(20)26/h5-9,13,18H,10-12,27H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H28Cl2N6OS/c1-13(2)18-12-32(11-10-31(18)4)19-9-8-17(14(3)28-19)29-24-30-23(27)22(34-24)21(33)20-15(25)6-5-7-16(20)26/h5-9,13,18H,10-12,27H2,1-4H3,(H,29,30)/t18-/m0/s1
AuxInfo	1/1/N:21,22,20,23,1,3,4,2,5,17,16,18,24,11,8,9,7,19,12,6,15,10,13,14,33,34,29,25,30,26,28,27,31,32/E:(1,2)(6,7)(15,16)(25,26)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3d6;d4s6;;d7;s5;d10;;s6s10;;s16;;s18;s11;;;;s19s21s22;s11d12;s13d14;s12s16s18;s17s19s23;s13;s7s14;d15;s10s14;s8;s9;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s29;s29;s30;/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;-1.7352,3.0001,0;-2.6071,3.5001,0;-2.5981,1.4952,0;-3.4701,1.9952,0;2.3856,2.3732,0;-5.3625,1.3014,0;-6.1815,2.4543,0;-4.997,3.8706,0;-5.1955,2.2873,0;0,2.0104,0;.9207,-1.5921,0;-1.735,2.0001,0;-3.4788,3.0001,0;.6386,-3.3535,0;1.7328,-.0038,0;2.4032,-4.2686,0;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;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-3.6388,1.5245,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;-5.8554,1.3848,0;-4.8695,1.2179,0;-5.4459,.8084,0;-6.098,2.9473,0;-6.2649,1.9613,0;-6.6745,2.5378,0;-4.7482,4.3044,0;-5.2457,3.4369,0;-5.4307,4.1193,0;-5.112,2.7803,0;.8413,-3.8106,0;.1414,-3.3005,0;2.1662,.2456,0;
Duplicates	CHEMBL5190264_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190264_s0_p0.sdf