CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187464 (2529386)

Formula C₂₁H₂₁F₆N₇O₂S

MW 549.5

InChIKey QSPYPBJJEIJUBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

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 1

XLogP3 0

XLogP 2.78

logP 3.9731

PSA 117.51

MR 127.085

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.78506

PM7_Total_Energy_ev -7726.23779

PM7_Electronic_Energy_ev -60759.03527

PM7_Dipole_Debye 4.97868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.784

PM7_COSMO_Area_square_ang 493.06

PM7_COSMO_Volue_cubic_ang 575.77

PM7_Electron_Affinity_ev 1.784

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -5.5

PM7_Electronigativity_ev 5.5

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 4.070236813778256

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-(trifluoromethyl)pyrazol-1-yl]ethanone

SMILES c1cn(nc1C(F)(F)F)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(F)(F)F)C(F)(F)F

InChI 1/C21H21F6N7O2S/c1-3-36-19-28-8-13(9-29-19)16-17(37-18(30-16)21(25,26)27)32-6-7-34(12(2)10-32)15(35)11-33-5-4-14(31-33)20(22,23)24/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3

InChI_3D 1S/C21H21F6N7O2S/c1-3-36-19-28-8-13(9-29-19)16-17(37-18(30-16)21(25,26)27)32-6-7-34(12(2)10-32)15(35)11-33-5-4-14(31-33)20(22,23)24/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:17,16,19,1,4,12,13,2,3,14,18,15,5,7,11,6,8,9,10,20,21,31,32,33,34,35,36,22,23,24,25,27,26,28,29,30,37/E:(8,9)(22,23,24)(25,26,27)(28,29)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s5;s1;d6;;;;;s12;;s14;s15;;s11;s17;s7;s9;s2d10;d3s10;s6d9;d7;s4s18s25;s8s12s14;s11s13s15;d11;s10s19;s20;s20;s20;s21;s21;s21;s8s9;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-1.1193,6.926,0;0,1.0051,0;.8674,-.4976,0;-2.0338,6.5177,0;;-1.5143,-.8771,0;-.4514,6.1819,0;-2.429,-.4728,0;-2.5982,-2.0836,0;1.7348,1.0051,0;-3.4172,4.1837,0;-1.8914,1.1722,0;-2.1,2.1554,0;-3.5884,.8121,0;-3.797,1.7953,0;-4.7296,3.2761,0;2.608,3.5026,0;-2.6738,4.8526,0;2.6052,2.5026,0;.543,6.2879,0;-3.0037,-2.9977,0;.8674,1.5126,0;1.7348,0,0;-1.619,-1.873,0;-.9477,5.3133,0;-1.9304,5.5215,0;-2.6366,.5054,0;-3.0539,2.4718,0;-4.3681,4.493,0;2.6023,1.5026,0;.437,7.2822,0;.649,5.2935,0;1.5373,6.3939,0;-3.9178,-2.5922,0;-2.0896,-3.4031,0;-3.4092,-3.9118,0;-3.1008,-1.2139,0;-1.0152,7.415,0;-.4337,1.2538,0;.8674,-.9976,0;-2.4668,6.7677,0;-1.6273,.7476,0;-1.4276,1.3589,0;-1.6003,2.1717,0;-2.0284,2.6503,0;-4.0881,.7943,0;-3.6572,.3169,0;-4.2603,1.6073,0;-4.3065,3.5426,0;-5.1527,3.0096,0;-4.9961,3.6992,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;-3.0082,5.2242,0;-2.3394,4.4809,0;3.1052,2.5011,0;2.1052,2.504,0;

Duplicates CHEMBL5187464

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187464.sdf

Formula	C₂₁H₂₁F₆N₇O₂S
MW	549.5
InChIKey	QSPYPBJJEIJUBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
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	1
XLogP3	0
XLogP	2.78
logP	3.9731
PSA	117.51
MR	127.085
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.78506
PM7_Total_Energy_ev	-7726.23779
PM7_Electronic_Energy_ev	-60759.03527
PM7_Dipole_Debye	4.97868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.784
PM7_COSMO_Area_square_ang	493.06
PM7_COSMO_Volue_cubic_ang	575.77
PM7_Electron_Affinity_ev	1.784
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-5.5
PM7_Electronigativity_ev	5.5
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	4.070236813778256
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-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILES	c1cn(nc1C(F)(F)F)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(F)(F)F)C(F)(F)F
InChI	1/C21H21F6N7O2S/c1-3-36-19-28-8-13(9-29-19)16-17(37-18(30-16)21(25,26)27)32-6-7-34(12(2)10-32)15(35)11-33-5-4-14(31-33)20(22,23)24/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChI_3D	1S/C21H21F6N7O2S/c1-3-36-19-28-8-13(9-29-19)16-17(37-18(30-16)21(25,26)27)32-6-7-34(12(2)10-32)15(35)11-33-5-4-14(31-33)20(22,23)24/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:17,16,19,1,4,12,13,2,3,14,18,15,5,7,11,6,8,9,10,20,21,31,32,33,34,35,36,22,23,24,25,27,26,28,29,30,37/E:(8,9)(22,23,24)(25,26,27)(28,29)/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s3;s5;s1;d6;;;;;s12;;s14;s15;;s11;s17;s7;s9;s2d10;d3s10;s6d9;d7;s4s18s25;s8s12s14;s11s13s15;d11;s10s19;s20;s20;s20;s21;s21;s21;s8s9;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-1.1193,6.926,0;0,1.0051,0;.8674,-.4976,0;-2.0338,6.5177,0;;-1.5143,-.8771,0;-.4514,6.1819,0;-2.429,-.4728,0;-2.5982,-2.0836,0;1.7348,1.0051,0;-3.4172,4.1837,0;-1.8914,1.1722,0;-2.1,2.1554,0;-3.5884,.8121,0;-3.797,1.7953,0;-4.7296,3.2761,0;2.608,3.5026,0;-2.6738,4.8526,0;2.6052,2.5026,0;.543,6.2879,0;-3.0037,-2.9977,0;.8674,1.5126,0;1.7348,0,0;-1.619,-1.873,0;-.9477,5.3133,0;-1.9304,5.5215,0;-2.6366,.5054,0;-3.0539,2.4718,0;-4.3681,4.493,0;2.6023,1.5026,0;.437,7.2822,0;.649,5.2935,0;1.5373,6.3939,0;-3.9178,-2.5922,0;-2.0896,-3.4031,0;-3.4092,-3.9118,0;-3.1008,-1.2139,0;-1.0152,7.415,0;-.4337,1.2538,0;.8674,-.9976,0;-2.4668,6.7677,0;-1.6273,.7476,0;-1.4276,1.3589,0;-1.6003,2.1717,0;-2.0284,2.6503,0;-4.0881,.7943,0;-3.6572,.3169,0;-4.2603,1.6073,0;-4.3065,3.5426,0;-5.1527,3.0096,0;-4.9961,3.6992,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;-3.0082,5.2242,0;-2.3394,4.4809,0;3.1052,2.5011,0;2.1052,2.504,0;
Duplicates	CHEMBL5187464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187464.sdf