CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197175 (2540033)

Formula C₂₀H₂₀F₆N₈O₂S

MW 550.49

InChIKey CQKKTUGMIMJTHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.41

logP 3.3681

PSA 130.4

MR 124.88

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.39912

PM7_Total_Energy_ev -7775.85687

PM7_Electronic_Energy_ev -60728.48485

PM7_Dipole_Debye 4.39141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 489.7

PM7_COSMO_Volue_cubic_ang 569.43

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -5.5695

PM7_Electronigativity_ev 5.5695

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 4.16646477501679

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)-1,2,4-triazol-1-yl]ethanone

SMILES c1c(cnc(n1)OCC)c2c(sc(n2)C(F)(F)F)N3CCN(C(C3)C)C(=O)Cn4cnc(n4)C(F)(F)F

Canonical_SMILES CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1cnc(n1)C(F)(F)F)C(F)(F)F

InChI 1/C20H20F6N8O2S/c1-3-36-18-27-6-12(7-28-18)14-15(37-17(30-14)20(24,25)26)32-4-5-34(11(2)8-32)13(35)9-33-10-29-16(31-33)19(21,22)23/h6-7,10-11H,3-5,8-9H2,1-2H3

InChI_3D 1S/C20H20F6N8O2S/c1-3-36-18-27-6-12(7-28-18)14-15(37-17(30-14)20(24,25)26)32-4-5-34(11(2)8-32)13(35)9-33-10-29-16(31-33)19(21,22)23/h6-7,10-11H,3-5,8-9H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:16,15,18,11,12,1,2,13,17,3,14,4,10,5,6,7,8,9,19,20,31,32,33,34,35,36,21,22,23,24,25,27,26,28,29,30,37/E:(6,7)(21,22,23)(24,25,26)(27,28)/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFFFFSHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;d5;;;;;;s11;;s13;s14;;s10;s16;s7;s8;s1d9;d2s9;d3s7;s5d8;d7;s3s17s25;s6s11s13;s10s12s14;d10;s9s18;s19;s19;s19;s20;s20;s20;s6s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:0,1.0051,0;.8674,-.4976,0;-.9516,5.315,0;;-1.5143,-.8771,0;-2.429,-.4728,0;-1.1165,6.9242,0;-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;-.9056,7.9017,0;-3.0037,-2.9977,0;.8674,1.5126,0;1.7348,0,0;-.4477,6.1787,0;-1.619,-1.873,0;-2.0332,6.5208,0;-1.9304,5.5215,0;-2.6366,.5054,0;-3.0539,2.4718,0;-4.3681,4.493,0;2.6023,1.5026,0;-1.8831,8.1126,0;.0719,7.6908,0;-.6947,8.8792,0;-3.9178,-2.5922,0;-2.0896,-3.4031,0;-3.4092,-3.9118,0;-3.1008,-1.2139,0;-.4337,1.2538,0;.8674,-.9976,0;-.7489,4.8579,0;-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 CHEMBL5197175

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197175.sdf

Formula	C₂₀H₂₀F₆N₈O₂S
MW	550.49
InChIKey	CQKKTUGMIMJTHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.41
logP	3.3681
PSA	130.4
MR	124.88
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.39912
PM7_Total_Energy_ev	-7775.85687
PM7_Electronic_Energy_ev	-60728.48485
PM7_Dipole_Debye	4.39141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	489.7
PM7_COSMO_Volue_cubic_ang	569.43
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-5.5695
PM7_Electronigativity_ev	5.5695
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	4.16646477501679
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)-1,2,4-triazol-1-yl]ethanone
SMILES	c1c(cnc(n1)OCC)c2c(sc(n2)C(F)(F)F)N3CCN(C(C3)C)C(=O)Cn4cnc(n4)C(F)(F)F
Canonical_SMILES	CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1cnc(n1)C(F)(F)F)C(F)(F)F
InChI	1/C20H20F6N8O2S/c1-3-36-18-27-6-12(7-28-18)14-15(37-17(30-14)20(24,25)26)32-4-5-34(11(2)8-32)13(35)9-33-10-29-16(31-33)19(21,22)23/h6-7,10-11H,3-5,8-9H2,1-2H3
InChI_3D	1S/C20H20F6N8O2S/c1-3-36-18-27-6-12(7-28-18)14-15(37-17(30-14)20(24,25)26)32-4-5-34(11(2)8-32)13(35)9-33-10-29-16(31-33)19(21,22)23/h6-7,10-11H,3-5,8-9H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:16,15,18,11,12,1,2,13,17,3,14,4,10,5,6,7,8,9,19,20,31,32,33,34,35,36,21,22,23,24,25,27,26,28,29,30,37/E:(6,7)(21,22,23)(24,25,26)(27,28)/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFFFFSHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;d5;;;;;;s11;;s13;s14;;s10;s16;s7;s8;s1d9;d2s9;d3s7;s5d8;d7;s3s17s25;s6s11s13;s10s12s14;d10;s9s18;s19;s19;s19;s20;s20;s20;s6s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:0,1.0051,0;.8674,-.4976,0;-.9516,5.315,0;;-1.5143,-.8771,0;-2.429,-.4728,0;-1.1165,6.9242,0;-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;-.9056,7.9017,0;-3.0037,-2.9977,0;.8674,1.5126,0;1.7348,0,0;-.4477,6.1787,0;-1.619,-1.873,0;-2.0332,6.5208,0;-1.9304,5.5215,0;-2.6366,.5054,0;-3.0539,2.4718,0;-4.3681,4.493,0;2.6023,1.5026,0;-1.8831,8.1126,0;.0719,7.6908,0;-.6947,8.8792,0;-3.9178,-2.5922,0;-2.0896,-3.4031,0;-3.4092,-3.9118,0;-3.1008,-1.2139,0;-.4337,1.2538,0;.8674,-.9976,0;-.7489,4.8579,0;-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	CHEMBL5197175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197175.sdf