CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186167 (2527992)

Formula C₂₁H₂₄F₃N₇O₂S

MW 495.53

InChIKey FNWYUHTYYMOKEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.2627

PSA 117.51

MR 127.049

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.69044

PM7_Total_Energy_ev -6369.36558

PM7_Electronic_Energy_ev -52575.79411

PM7_Dipole_Debye 5.87868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 471.17

PM7_COSMO_Volue_cubic_ang 548.93

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -5.383

PM7_Electronigativity_ev 5.383

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 3.9083745616401404

OPENEYE_Name 1-[(2~{R},4~{S})-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

SMILES c1cn(nc1C)CC(=O)N2CCN(CC2C)c3c(nc(s3)C(F)(F)F)c4cnc(nc4)OCC

Canonical_SMILES CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1ccc(n1)C)C(F)(F)F

InChI 1/C21H24F3N7O2S/c1-4-33-20-25-9-15(10-26-20)17-18(34-19(27-17)21(22,23)24)29-7-8-31(14(3)11-29)16(32)12-30-6-5-13(2)28-30/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3

InChI_3D 1S/C21H24F3N7O2S/c1-4-33-20-25-9-15(10-26-20)17-18(34-19(27-17)21(22,23)24)29-7-8-31(14(3)11-29)16(32)12-30-6-5-13(2)28-30/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3/t14-/m1/s1

AuxInfo 1/0/N:18,16,17,20,1,4,12,13,2,3,14,19,7,15,5,11,6,8,9,10,21,31,32,33,22,23,24,25,27,26,28,29,30,34/E:(9,10)(22,23,24)(25,26)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s5;s1;d6;;;;;s12;;s14;s7;s15;;s11;s18;s9;s2d10;d3s10;s6d9;d7;s4s19s25;s8s12s14;s11s13s15;d11;s10s20;s21;s21;s21;s8s9;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-6.4477,5.9121,0;0,1.0051,0;.8674,-.4976,0;-5.6368,5.3243,0;;-.8653,-.5012,0;-6.1372,6.8626,0;-1.78,-.0969,0;-1.9492,-1.7077,0;1.7348,1.0051,0;-2.9239,5.2932,0;-3.0951,1.9216,0;-3.3037,2.9049,0;-1.3981,2.2818,0;-1.6067,3.265,0;-6.7262,7.6707,0;-1.3559,4.9969,0;2.608,3.5026,0;-3.8748,5.6026,0;2.6052,2.5026,0;-2.3547,-2.6218,0;.8674,1.5126,0;1.7348,0,0;-.97,-1.4971,0;-5.1369,6.8671,0;-4.8258,5.9119,0;-2.1433,1.615,0;-2.5606,3.5814,0;-2.1805,5.9621,0;2.6023,1.5026,0;-3.2688,-2.2163,0;-1.4406,-3.0272,0;-2.7602,-3.5359,0;-2.4518,-.838,0;-6.9233,5.7577,0;-.4337,1.2538,0;.8674,-.9976,0;-5.6369,4.8243,0;-3.1639,1.4264,0;-3.5948,1.9039,0;-3.767,2.7168,0;-3.5702,3.3279,0;-.9342,2.4685,0;-1.134,1.8572,0;-1.107,3.2813,0;-7.1303,7.3762,0;-6.3221,7.9652,0;-7.0207,8.0748,0;-1.8508,5.0686,0;-.8611,4.9253,0;-1.2843,5.4918,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;-4.0295,5.1271,0;-3.7201,6.078,0;3.1052,2.5011,0;2.1052,2.504,0;

Duplicates CHEMBL5186167

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186167.sdf

Formula	C₂₁H₂₄F₃N₇O₂S
MW	495.53
InChIKey	FNWYUHTYYMOKEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.2627
PSA	117.51
MR	127.049
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.69044
PM7_Total_Energy_ev	-6369.36558
PM7_Electronic_Energy_ev	-52575.79411
PM7_Dipole_Debye	5.87868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	471.17
PM7_COSMO_Volue_cubic_ang	548.93
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-5.383
PM7_Electronigativity_ev	5.383
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	3.9083745616401404
OPENEYE_Name	1-[(2~{R},4~{S})-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILES	c1cn(nc1C)CC(=O)N2CCN(CC2C)c3c(nc(s3)C(F)(F)F)c4cnc(nc4)OCC
Canonical_SMILES	CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1ccc(n1)C)C(F)(F)F
InChI	1/C21H24F3N7O2S/c1-4-33-20-25-9-15(10-26-20)17-18(34-19(27-17)21(22,23)24)29-7-8-31(14(3)11-29)16(32)12-30-6-5-13(2)28-30/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3
InChI_3D	1S/C21H24F3N7O2S/c1-4-33-20-25-9-15(10-26-20)17-18(34-19(27-17)21(22,23)24)29-7-8-31(14(3)11-29)16(32)12-30-6-5-13(2)28-30/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3/t14-/m1/s1
AuxInfo	1/0/N:18,16,17,20,1,4,12,13,2,3,14,19,7,15,5,11,6,8,9,10,21,31,32,33,22,23,24,25,27,26,28,29,30,34/E:(9,10)(22,23,24)(25,26)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s5;s1;d6;;;;;s12;;s14;s7;s15;;s11;s18;s9;s2d10;d3s10;s6d9;d7;s4s19s25;s8s12s14;s11s13s15;d11;s10s20;s21;s21;s21;s8s9;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-6.4477,5.9121,0;0,1.0051,0;.8674,-.4976,0;-5.6368,5.3243,0;;-.8653,-.5012,0;-6.1372,6.8626,0;-1.78,-.0969,0;-1.9492,-1.7077,0;1.7348,1.0051,0;-2.9239,5.2932,0;-3.0951,1.9216,0;-3.3037,2.9049,0;-1.3981,2.2818,0;-1.6067,3.265,0;-6.7262,7.6707,0;-1.3559,4.9969,0;2.608,3.5026,0;-3.8748,5.6026,0;2.6052,2.5026,0;-2.3547,-2.6218,0;.8674,1.5126,0;1.7348,0,0;-.97,-1.4971,0;-5.1369,6.8671,0;-4.8258,5.9119,0;-2.1433,1.615,0;-2.5606,3.5814,0;-2.1805,5.9621,0;2.6023,1.5026,0;-3.2688,-2.2163,0;-1.4406,-3.0272,0;-2.7602,-3.5359,0;-2.4518,-.838,0;-6.9233,5.7577,0;-.4337,1.2538,0;.8674,-.9976,0;-5.6369,4.8243,0;-3.1639,1.4264,0;-3.5948,1.9039,0;-3.767,2.7168,0;-3.5702,3.3279,0;-.9342,2.4685,0;-1.134,1.8572,0;-1.107,3.2813,0;-7.1303,7.3762,0;-6.3221,7.9652,0;-7.0207,8.0748,0;-1.8508,5.0686,0;-.8611,4.9253,0;-1.2843,5.4918,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;-4.0295,5.1271,0;-3.7201,6.078,0;3.1052,2.5011,0;2.1052,2.504,0;
Duplicates	CHEMBL5186167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186167.sdf