CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193432 (2535931)

Formula C₂₀H₂₁ClF₃N₇O₂S

MW 515.94

InChIKey PCGSLLVSTSRSKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

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 2.55

logP 3.6077

PSA 117.51

MR 127.093

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.06193

PM7_Total_Energy_ev -6472.62204

PM7_Electronic_Energy_ev -52484.8931

PM7_Dipole_Debye 5.01451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 471.27

PM7_COSMO_Volue_cubic_ang 549.9

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -5.4525

PM7_Electronigativity_ev 5.4525

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 4.0040075757575755

OPENEYE_Name 2-(4-chloropyrazol-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(cnc(n1)OCC)c2c(sc(n2)C(F)(F)F)N3CCN(C(C3)C)C(=O)Cn4cc(cn4)Cl

Canonical_SMILES CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1ncc(c1)Cl)C(F)(F)F

InChI 1/C20H21ClF3N7O2S/c1-3-33-19-25-6-13(7-26-19)16-17(34-18(28-16)20(22,23)24)29-4-5-31(12(2)9-29)15(32)11-30-10-14(21)8-27-30/h6-8,10,12H,3-5,9,11H2,1-2H3

InChI_3D 1S/C20H21ClF3N7O2S/c1-3-33-19-25-6-13(7-26-19)16-17(34-18(28-16)20(22,23)24)29-4-5-31(12(2)9-29)15(32)11-30-10-14(21)8-27-30/h6-8,10,12H,3-5,9,11H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:17,16,19,12,13,1,2,3,14,4,18,15,5,6,11,7,8,9,10,20,34,30,31,32,21,22,23,24,26,25,27,28,29,33/E:(6,7)(22,23,24)(25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s3d4;s5;d7;;;;;s12;;s14;s15;;s11;s17;s9;s1d10;d2s10;d3;s7d9;s4s18s23;s8s12s14;s11s13s15;d11;s10s19;s20;s20;s20;s8s9;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:0,1.0051,0;.8674,-.4976,0;-.4514,6.1819,0;-2.0338,6.5177,0;;-1.1193,6.926,0;-1.5143,-.8771,0;-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;-3.0037,-2.9977,0;.8674,1.5126,0;1.7348,0,0;-.9477,5.3133,0;-1.619,-1.873,0;-1.9304,5.5215,0;-2.6366,.5054,0;-3.0539,2.4718,0;-4.3681,4.493,0;2.6023,1.5026,0;-3.9178,-2.5922,0;-2.0896,-3.4031,0;-3.4092,-3.9118,0;-3.1008,-1.2139,0;-.9112,7.9041,0;-.4337,1.2538,0;.8674,-.9976,0;.0458,6.2349,0;-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 CHEMBL5193432

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193432.sdf

Formula	C₂₀H₂₁ClF₃N₇O₂S
MW	515.94
InChIKey	PCGSLLVSTSRSKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
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	2.55
logP	3.6077
PSA	117.51
MR	127.093
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.06193
PM7_Total_Energy_ev	-6472.62204
PM7_Electronic_Energy_ev	-52484.8931
PM7_Dipole_Debye	5.01451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	471.27
PM7_COSMO_Volue_cubic_ang	549.9
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-5.4525
PM7_Electronigativity_ev	5.4525
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	4.0040075757575755
OPENEYE_Name	2-(4-chloropyrazol-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(cnc(n1)OCC)c2c(sc(n2)C(F)(F)F)N3CCN(C(C3)C)C(=O)Cn4cc(cn4)Cl
Canonical_SMILES	CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1ncc(c1)Cl)C(F)(F)F
InChI	1/C20H21ClF3N7O2S/c1-3-33-19-25-6-13(7-26-19)16-17(34-18(28-16)20(22,23)24)29-4-5-31(12(2)9-29)15(32)11-30-10-14(21)8-27-30/h6-8,10,12H,3-5,9,11H2,1-2H3
InChI_3D	1S/C20H21ClF3N7O2S/c1-3-33-19-25-6-13(7-26-19)16-17(34-18(28-16)20(22,23)24)29-4-5-31(12(2)9-29)15(32)11-30-10-14(21)8-27-30/h6-8,10,12H,3-5,9,11H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:17,16,19,12,13,1,2,3,14,4,18,15,5,6,11,7,8,9,10,20,34,30,31,32,21,22,23,24,26,25,27,28,29,33/E:(6,7)(22,23,24)(25,26)/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s3d4;s5;d7;;;;;s12;;s14;s15;;s11;s17;s9;s1d10;d2s10;d3;s7d9;s4s18s23;s8s12s14;s11s13s15;d11;s10s19;s20;s20;s20;s8s9;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:0,1.0051,0;.8674,-.4976,0;-.4514,6.1819,0;-2.0338,6.5177,0;;-1.1193,6.926,0;-1.5143,-.8771,0;-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;-3.0037,-2.9977,0;.8674,1.5126,0;1.7348,0,0;-.9477,5.3133,0;-1.619,-1.873,0;-1.9304,5.5215,0;-2.6366,.5054,0;-3.0539,2.4718,0;-4.3681,4.493,0;2.6023,1.5026,0;-3.9178,-2.5922,0;-2.0896,-3.4031,0;-3.4092,-3.9118,0;-3.1008,-1.2139,0;-.9112,7.9041,0;-.4337,1.2538,0;.8674,-.9976,0;.0458,6.2349,0;-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	CHEMBL5193432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193432.sdf