CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195256 (2537952)

Formula C₂₀H₂₄F₃N₅O₄S

MW 487.5

InChIKey YSTJJKLEFLYIHU-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.9901

PSA 146.89

MR 118.535

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.40242

PM7_Total_Energy_ev -6466.92783

PM7_Electronic_Energy_ev -51161.4468

PM7_Dipole_Debye 8.11258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -1.602

PM7_COSMO_Area_square_ang 453.21

PM7_COSMO_Volue_cubic_ang 527.18

PM7_Electron_Affinity_ev 1.602

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -5.481

PM7_Electronigativity_ev 5.481

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 3.8723074245939677

OPENEYE_Name 3-amino-6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-~{N}-[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propyl]pyrazine-2-carboxamide

SMILES c1cc(ccc1c2cnc(c(n2)C(=O)NCC(C)(C(F)(F)F)O)N)CN3CCS(=O)(=O)CC3

Canonical_SMILES O=C(c1nc(cnc1N)c1ccc(cc1)CN1CCS(=O)(=O)CC1)NC[C@](C(F)(F)F)(O)C

InChI 1/C20H24F3N5O4S/c1-19(30,20(21,22)23)12-26-18(29)16-17(24)25-10-15(27-16)14-4-2-13(3-5-14)11-28-6-8-33(31,32)9-7-28/h2-5,10,30H,6-9,11-12H2,1H3,(H2,24,25)(H,26,29)/f/h26H,24H2

InChI_3D 1S/C20H24F3N5O4S/c1-19(30,20(21,22)23)12-26-18(29)16-17(24)25-10-15(27-16)14-4-2-13(3-5-14)11-28-6-8-33(31,32)9-7-28/h2-5,10,30H,6-9,11-12H2,1H3,(H2,24,25)(H,26,29)/t19-/m1/s1

AuxInfo 1/1/N:16,3,4,1,2,12,13,14,15,5,17,18,7,6,8,9,10,11,19,20,30,31,32,24,21,25,22,23,26,29,27,28,33/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)(31,32)/F:m/E:m/CRV:33.6/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s12;s13;;s7;;s16s18;s19;s5d10;s8d9;s12s13s17;s10;s11s18;d11;;;s19;s20;s20;s20;s14s15d27d28;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s24;s24;s25;s29;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;-4.3314,-3.5112,0;-5.201,-2.0099,0;-5.2012,-4.015,0;-6.0708,-2.5137,0;4.8306,-1.6383,0;-3.4703,-2.01,0;3.4641,-2.0024,0;4.3294,-2.5036,0;5.1947,-3.0048,0;.8674,1.5126,0;.8674,-.4976,0;-4.3357,-2.5112,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-6.4142,-4.4596,0;-7.06,-3.3446,0;3.8282,-3.3689,0;4.6936,-3.8701,0;5.6959,-2.1395,0;6.0601,-3.506,0;-6.0753,-3.5188,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;-3.8393,-3.4228,0;-4.1593,-3.9807,0;-5.5225,-1.627,0;-4.8794,-1.627,0;-4.8785,-4.397,0;-5.5206,-4.3997,0;-6.5634,-2.5992,0;-6.2415,-2.0437,0;4.3979,-1.3877,0;5.2633,-1.8889,0;5.0812,-1.2056,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;3.2135,-2.4351,0;3.7147,-1.5697,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;3.3282,-3.3682,0;

Duplicates CHEMBL5195256

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195256.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195256.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195256.sdf

Formula	C₂₀H₂₄F₃N₅O₄S
MW	487.5
InChIKey	YSTJJKLEFLYIHU-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.9901
PSA	146.89
MR	118.535
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.40242
PM7_Total_Energy_ev	-6466.92783
PM7_Electronic_Energy_ev	-51161.4468
PM7_Dipole_Debye	8.11258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-1.602
PM7_COSMO_Area_square_ang	453.21
PM7_COSMO_Volue_cubic_ang	527.18
PM7_Electron_Affinity_ev	1.602
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-5.481
PM7_Electronigativity_ev	5.481
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	3.8723074245939677
OPENEYE_Name	3-amino-6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-~{N}-[(2~{R})-3,3,3-trifluoro-2-hydroxy-2-methyl-propyl]pyrazine-2-carboxamide
SMILES	c1cc(ccc1c2cnc(c(n2)C(=O)NCC(C)(C(F)(F)F)O)N)CN3CCS(=O)(=O)CC3
Canonical_SMILES	O=C(c1nc(cnc1N)c1ccc(cc1)CN1CCS(=O)(=O)CC1)NC[C@](C(F)(F)F)(O)C
InChI	1/C20H24F3N5O4S/c1-19(30,20(21,22)23)12-26-18(29)16-17(24)25-10-15(27-16)14-4-2-13(3-5-14)11-28-6-8-33(31,32)9-7-28/h2-5,10,30H,6-9,11-12H2,1H3,(H2,24,25)(H,26,29)/f/h26H,24H2
InChI_3D	1S/C20H24F3N5O4S/c1-19(30,20(21,22)23)12-26-18(29)16-17(24)25-10-15(27-16)14-4-2-13(3-5-14)11-28-6-8-33(31,32)9-7-28/h2-5,10,30H,6-9,11-12H2,1H3,(H2,24,25)(H,26,29)/t19-/m1/s1
AuxInfo	1/1/N:16,3,4,1,2,12,13,14,15,5,17,18,7,6,8,9,10,11,19,20,30,31,32,24,21,25,22,23,26,29,27,28,33/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)(31,32)/F:m/E:m/CRV:33.6/rA:57cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s12;s13;;s7;;s16s18;s19;s5d10;s8d9;s12s13s17;s10;s11s18;d11;;;s19;s20;s20;s20;s14s15d27d28;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s24;s24;s25;s29;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;-4.3314,-3.5112,0;-5.201,-2.0099,0;-5.2012,-4.015,0;-6.0708,-2.5137,0;4.8306,-1.6383,0;-3.4703,-2.01,0;3.4641,-2.0024,0;4.3294,-2.5036,0;5.1947,-3.0048,0;.8674,1.5126,0;.8674,-.4976,0;-4.3357,-2.5112,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-6.4142,-4.4596,0;-7.06,-3.3446,0;3.8282,-3.3689,0;4.6936,-3.8701,0;5.6959,-2.1395,0;6.0601,-3.506,0;-6.0753,-3.5188,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;-3.8393,-3.4228,0;-4.1593,-3.9807,0;-5.5225,-1.627,0;-4.8794,-1.627,0;-4.8785,-4.397,0;-5.5206,-4.3997,0;-6.5634,-2.5992,0;-6.2415,-2.0437,0;4.3979,-1.3877,0;5.2633,-1.8889,0;5.0812,-1.2056,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;3.2135,-2.4351,0;3.7147,-1.5697,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;3.3282,-3.3682,0;
Duplicates	CHEMBL5195256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195256.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195256.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195256.sdf