CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185186 (2526949)

Formula C₂₀H₁₉F₃N₆O₂S

MW 464.47

InChIKey YTGBZFAFCQYDQG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.8095

PSA 121.37

MR 116.429

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.54477

PM7_Total_Energy_ev -5993.42755

PM7_Electronic_Energy_ev -46963.23462

PM7_Dipole_Debye 7.75609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 435.31

PM7_COSMO_Volue_cubic_ang 498.87

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 2.8661348854152866

OPENEYE_Name 1-[2-[[3-[5-isopropoxy-4-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-yl]amino]-3-pyridyl]pyrrolidin-2-one

SMILES c1cc(c(nc1)Nc2nc(ns2)c3cc(c(cn3)OC(C)C)C(F)(F)F)N4C(=O)CCC4

Canonical_SMILES CC(Oc1cnc(cc1C(F)(F)F)c1nsc(n1)Nc1ncccc1N1CCCC1=O)C

InChI 1/C20H19F3N6O2S/c1-11(2)31-15-10-25-13(9-12(15)20(21,22)23)17-26-19(32-28-17)27-18-14(5-3-7-24-18)29-8-4-6-16(29)30/h3,5,7,9-11H,4,6,8H2,1-2H3,(H,24,26,27,28)/f/h27H

InChI_3D 1S/C20H19F3N6O2S/c1-11(2)31-15-10-25-13(9-12(15)20(21,22)23)17-26-19(32-28-17)27-18-14(5-3-7-24-18)29-8-4-6-16(29)30/h3,5,7,9-11H,4,6,8H2,1-2H3,(H,24,26,27,28)

AuxInfo 1/1/N:17,18,1,15,2,14,4,16,3,5,19,6,9,7,8,13,11,10,12,20,29,30,31,22,21,23,26,24,25,27,28,32/E:(1,2)(21,22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5s6;s3;d7;s9;;;s13;s14;s15;;;s17s18;s6;s5d9;d4s10;s11d12;d11;s7s13s16;s10s12;d13;s8s19;s20;s20;s20;s12s24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s26;/rC:-.8675,.4975,0;;3.0789,6.6349,0;-.8675,1.5027,0;5.0724,6.4191,0;3.6703,7.4413,0;.8675,.4975,0;4.665,7.338,0;3.4862,5.716,0;.8675,1.5027,0;2.8948,4.9096,0;2.3886,3.3732,0;1.8378,-.9986,0;2.8147,-1.212,0;3.3181,-.3462,0;2.6519,.4018,0;7.2419,7.9376,0;6.3521,9.0368,0;6.2474,8.0423,0;3.2651,8.3555,0;4.4851,5.6034,0;0,2.0104,0;3.201,3.9561,0;1.8932,4.9154,0;1.7328,-.0038,0;2.3856,2.3732,0;1.093,-1.6658,0;5.2529,8.147,0;4.1793,8.7607,0;2.3509,7.9502,0;2.8598,9.2697,0;1.5792,3.9612,0;-1.3001,.2469,0;0,-.5,0;2.5818,6.6887,0;-1.3012,1.7514,0;5.5697,6.3675,0;3.2707,-1.4171,0;2.658,-1.6868,0;3.6543,.0239,0;3.7215,-.6416,0;2.4037,.8358,0;3.0578,.6937,0;7.1896,7.4403,0;7.2943,8.4348,0;7.7392,7.8852,0;6.8494,8.9844,0;5.8549,9.0891,0;6.4045,9.534,0;6.1951,7.545,0;2.8179,2.1219,0;

Duplicates CHEMBL5185186

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185186.sdf

Formula	C₂₀H₁₉F₃N₆O₂S
MW	464.47
InChIKey	YTGBZFAFCQYDQG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.8095
PSA	121.37
MR	116.429
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.54477
PM7_Total_Energy_ev	-5993.42755
PM7_Electronic_Energy_ev	-46963.23462
PM7_Dipole_Debye	7.75609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	435.31
PM7_COSMO_Volue_cubic_ang	498.87
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	2.8661348854152866
OPENEYE_Name	1-[2-[[3-[5-isopropoxy-4-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-yl]amino]-3-pyridyl]pyrrolidin-2-one
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3cc(c(cn3)OC(C)C)C(F)(F)F)N4C(=O)CCC4
Canonical_SMILES	CC(Oc1cnc(cc1C(F)(F)F)c1nsc(n1)Nc1ncccc1N1CCCC1=O)C
InChI	1/C20H19F3N6O2S/c1-11(2)31-15-10-25-13(9-12(15)20(21,22)23)17-26-19(32-28-17)27-18-14(5-3-7-24-18)29-8-4-6-16(29)30/h3,5,7,9-11H,4,6,8H2,1-2H3,(H,24,26,27,28)/f/h27H
InChI_3D	1S/C20H19F3N6O2S/c1-11(2)31-15-10-25-13(9-12(15)20(21,22)23)17-26-19(32-28-17)27-18-14(5-3-7-24-18)29-8-4-6-16(29)30/h3,5,7,9-11H,4,6,8H2,1-2H3,(H,24,26,27,28)
AuxInfo	1/1/N:17,18,1,15,2,14,4,16,3,5,19,6,9,7,8,13,11,10,12,20,29,30,31,22,21,23,26,24,25,27,28,32/E:(1,2)(21,22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5s6;s3;d7;s9;;;s13;s14;s15;;;s17s18;s6;s5d9;d4s10;s11d12;d11;s7s13s16;s10s12;d13;s8s19;s20;s20;s20;s12s24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s26;/rC:-.8675,.4975,0;;3.0789,6.6349,0;-.8675,1.5027,0;5.0724,6.4191,0;3.6703,7.4413,0;.8675,.4975,0;4.665,7.338,0;3.4862,5.716,0;.8675,1.5027,0;2.8948,4.9096,0;2.3886,3.3732,0;1.8378,-.9986,0;2.8147,-1.212,0;3.3181,-.3462,0;2.6519,.4018,0;7.2419,7.9376,0;6.3521,9.0368,0;6.2474,8.0423,0;3.2651,8.3555,0;4.4851,5.6034,0;0,2.0104,0;3.201,3.9561,0;1.8932,4.9154,0;1.7328,-.0038,0;2.3856,2.3732,0;1.093,-1.6658,0;5.2529,8.147,0;4.1793,8.7607,0;2.3509,7.9502,0;2.8598,9.2697,0;1.5792,3.9612,0;-1.3001,.2469,0;0,-.5,0;2.5818,6.6887,0;-1.3012,1.7514,0;5.5697,6.3675,0;3.2707,-1.4171,0;2.658,-1.6868,0;3.6543,.0239,0;3.7215,-.6416,0;2.4037,.8358,0;3.0578,.6937,0;7.1896,7.4403,0;7.2943,8.4348,0;7.7392,7.8852,0;6.8494,8.9844,0;5.8549,9.0891,0;6.4045,9.534,0;6.1951,7.545,0;2.8179,2.1219,0;
Duplicates	CHEMBL5185186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185186.sdf