CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190681 (2532926)

Formula C₂₁H₂₄F₃N₇O₂S

MW 495.53

InChIKey SQQCZTRSSXULOZ-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 -100.47614

PM7_Total_Energy_ev -6369.37895

PM7_Electronic_Energy_ev -53006.15267

PM7_Dipole_Debye 6.3051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -1.683

PM7_COSMO_Area_square_ang 465.4

PM7_COSMO_Volue_cubic_ang 550.72

PM7_Electron_Affinity_ev 1.683

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -5.393

PM7_Electronigativity_ev 5.393

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 3.919737061994609

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

SMILES c1cnn(c1C)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)Cn1nccc1C)C(F)(F)F

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

AuxInfo 1/0/N:18,16,17,20,1,2,12,13,3,4,14,19,7,15,5,11,6,8,9,10,21,31,32,33,22,23,24,25,27,28,26,29,30,34/E:(9,10)(22,23,24)(25,26)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3s4;s5;d1;d6;;;;;s12;;s14;s7;s15;;s11;s18;s9;s3d10;d4s10;d2;s6d9;s7s19s24;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:-6.1374,6.866,0;-6.4456,5.9147,0;0,1.0051,0;.8674,-.4976,0;;-.8653,-.5012,0;-5.1359,6.8642,0;-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;-4.5477,7.6729,0;-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;-5.6393,5.3225,0;-.97,-1.4971,0;-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;-6.4311,7.2706,0;-6.9214,5.7612,0;-.4337,1.2538,0;.8674,-.9976,0;-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;-4.9521,7.9671,0;-4.1434,7.3788,0;-4.2536,8.0773,0;-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;-3.7201,6.078,0;-4.0295,5.1271,0;3.1052,2.5011,0;2.1052,2.504,0;

Duplicates CHEMBL5190681

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190681.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190681.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190681.sdf

Formula	C₂₁H₂₄F₃N₇O₂S
MW	495.53
InChIKey	SQQCZTRSSXULOZ-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	-100.47614
PM7_Total_Energy_ev	-6369.37895
PM7_Electronic_Energy_ev	-53006.15267
PM7_Dipole_Debye	6.3051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-1.683
PM7_COSMO_Area_square_ang	465.4
PM7_COSMO_Volue_cubic_ang	550.72
PM7_Electron_Affinity_ev	1.683
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-5.393
PM7_Electronigativity_ev	5.393
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	3.919737061994609
OPENEYE_Name	1-[(2~{R},4~{S})-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILES	c1cnn(c1C)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)Cn1nccc1C)C(F)(F)F
InChI	1/C21H24F3N7O2S/c1-4-33-20-25-9-15(10-26-20)17-18(34-19(28-17)21(22,23)24)29-7-8-30(14(3)11-29)16(32)12-31-13(2)5-6-27-31/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(28-17)21(22,23)24)29-7-8-30(14(3)11-29)16(32)12-31-13(2)5-6-27-31/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3/t14-/m1/s1
AuxInfo	1/0/N:18,16,17,20,1,2,12,13,3,4,14,19,7,15,5,11,6,8,9,10,21,31,32,33,22,23,24,25,27,28,26,29,30,34/E:(9,10)(22,23,24)(25,26)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3s4;s5;d1;d6;;;;;s12;;s14;s7;s15;;s11;s18;s9;s3d10;d4s10;d2;s6d9;s7s19s24;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:-6.1374,6.866,0;-6.4456,5.9147,0;0,1.0051,0;.8674,-.4976,0;;-.8653,-.5012,0;-5.1359,6.8642,0;-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;-4.5477,7.6729,0;-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;-5.6393,5.3225,0;-.97,-1.4971,0;-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;-6.4311,7.2706,0;-6.9214,5.7612,0;-.4337,1.2538,0;.8674,-.9976,0;-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;-4.9521,7.9671,0;-4.1434,7.3788,0;-4.2536,8.0773,0;-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;-3.7201,6.078,0;-4.0295,5.1271,0;3.1052,2.5011,0;2.1052,2.504,0;
Duplicates	CHEMBL5190681
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190681.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190681.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190681.sdf