CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186627 (2528485)

Formula C₂₂H₂₆F₃N₇O₂S

MW 509.55

InChIKey OJXUXNMBYAVBNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

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 1

XLogP3 0

XLogP 2.4

logP 3.5711

PSA 117.51

MR 132.015

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.32013

PM7_Total_Energy_ev -6519.49731

PM7_Electronic_Energy_ev -55289.12175

PM7_Dipole_Debye 6.44854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.666

PM7_COSMO_Area_square_ang 485.33

PM7_COSMO_Volue_cubic_ang 571.82

PM7_Electron_Affinity_ev 1.666

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.417

PM7_Global_Hardness_ev 3.7085

PM7_Global_Softness_ev 0.2696508022111366

PM7_Chemical_Potential_ev -5.3745

PM7_Electronigativity_ev 5.3745

PM7_Back_Donation_Energy_ev -0.927125

PM7_Electrophilicity_ev 3.8944654509909666

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

SMILES c1c(nn(c1C)CC(=O)N2CCN(CC2C)c3c(nc(s3)C(F)(F)F)c4cnc(nc4)OCC)C

Canonical_SMILES CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1nc(cc1C)C)C(F)(F)F

InChI 1/C22H26F3N7O2S/c1-5-34-21-26-9-16(10-27-21)18-19(35-20(28-18)22(23,24)25)30-6-7-31(15(4)11-30)17(33)12-32-14(3)8-13(2)29-32/h8-10,15H,5-7,11-12H2,1-4H3

InChI_3D 1S/C22H26F3N7O2S/c1-5-34-21-26-9-16(10-27-21)18-19(35-20(28-18)22(23,24)25)30-6-7-31(15(4)11-30)17(33)12-32-14(3)8-13(2)29-32/h8-10,15H,5-7,11-12H2,1-4H3/t15-/m1/s1

AuxInfo 1/0/N:19,16,17,18,21,12,13,1,2,3,14,20,6,7,15,4,11,5,8,9,10,22,32,33,34,23,24,25,26,28,29,27,30,31,35/E:(9,10)(23,24,25)(26,27)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s4;s1;d1;d5;;;;;s12;;s14;s6;s7;s15;;s11;s19;s9;s2d10;d3s10;s5d9;d6;s7s20s26;s8s12s14;s11s13s15;d11;s10s21;s22;s22;s22;s8s9;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-6.4477,5.9121,0;0,1.0051,0;.8674,-.4976,0;;-.8653,-.5012,0;-6.1372,6.8626,0;-5.6368,5.3243,0;-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;-5.637,4.3243,0;-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;-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;-5.137,4.3242,0;-6.137,4.3243,0;-5.637,3.8243,0;-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 CHEMBL5186627

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186627.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186627.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186627.sdf

Formula	C₂₂H₂₆F₃N₇O₂S
MW	509.55
InChIKey	OJXUXNMBYAVBNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
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	1
XLogP3	0
XLogP	2.4
logP	3.5711
PSA	117.51
MR	132.015
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.32013
PM7_Total_Energy_ev	-6519.49731
PM7_Electronic_Energy_ev	-55289.12175
PM7_Dipole_Debye	6.44854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.666
PM7_COSMO_Area_square_ang	485.33
PM7_COSMO_Volue_cubic_ang	571.82
PM7_Electron_Affinity_ev	1.666
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.417
PM7_Global_Hardness_ev	3.7085
PM7_Global_Softness_ev	0.2696508022111366
PM7_Chemical_Potential_ev	-5.3745
PM7_Electronigativity_ev	5.3745
PM7_Back_Donation_Energy_ev	-0.927125
PM7_Electrophilicity_ev	3.8944654509909666
OPENEYE_Name	2-(3,5-dimethylpyrazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone
SMILES	c1c(nn(c1C)CC(=O)N2CCN(CC2C)c3c(nc(s3)C(F)(F)F)c4cnc(nc4)OCC)C
Canonical_SMILES	CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1nc(cc1C)C)C(F)(F)F
InChI	1/C22H26F3N7O2S/c1-5-34-21-26-9-16(10-27-21)18-19(35-20(28-18)22(23,24)25)30-6-7-31(15(4)11-30)17(33)12-32-14(3)8-13(2)29-32/h8-10,15H,5-7,11-12H2,1-4H3
InChI_3D	1S/C22H26F3N7O2S/c1-5-34-21-26-9-16(10-27-21)18-19(35-20(28-18)22(23,24)25)30-6-7-31(15(4)11-30)17(33)12-32-14(3)8-13(2)29-32/h8-10,15H,5-7,11-12H2,1-4H3/t15-/m1/s1
AuxInfo	1/0/N:19,16,17,18,21,12,13,1,2,3,14,20,6,7,15,4,11,5,8,9,10,22,32,33,34,23,24,25,26,28,29,27,30,31,35/E:(9,10)(23,24,25)(26,27)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s4;s1;d1;d5;;;;;s12;;s14;s6;s7;s15;;s11;s19;s9;s2d10;d3s10;s5d9;d6;s7s20s26;s8s12s14;s11s13s15;d11;s10s21;s22;s22;s22;s8s9;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-6.4477,5.9121,0;0,1.0051,0;.8674,-.4976,0;;-.8653,-.5012,0;-6.1372,6.8626,0;-5.6368,5.3243,0;-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;-5.637,4.3243,0;-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;-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;-5.137,4.3242,0;-6.137,4.3243,0;-5.637,3.8243,0;-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	CHEMBL5186627
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186627.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186627.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186627.sdf