CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187708_p7 (2529640)

Formula C₁₇H₂₁F₃N₅S

MW 384.45

InChIKey QYXCFZQRLROSRX-YIIOMMFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.4758

PSA 107.98

MR 100.262

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.24225

PM7_Total_Energy_ev -4870.28836

PM7_Electronic_Energy_ev -36591.62122

PM7_Dipole_Debye 28.54349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.477

PM7_LUMO_Energy_ev -3.505

PM7_COSMO_Area_square_ang 365.63

PM7_COSMO_Volue_cubic_ang 433.09

PM7_Electron_Affinity_ev 3.505

PM7_Ionization_Energy_ev 10.477

PM7_Energy_Gap_ev 6.972

PM7_Global_Hardness_ev 3.486

PM7_Global_Softness_ev 0.2868617326448652

PM7_Chemical_Potential_ev -6.991

PM7_Electronigativity_ev 6.991

PM7_Back_Donation_Energy_ev -0.8715

PM7_Electrophilicity_ev 7.010051778542742

OPENEYE_Name [1-[6-amino-5-[2-(trifluoromethyl)phenyl]sulfanyl-pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium

SMILES c1ccc(c(c1)C(F)(F)F)Sc2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N

Canonical_SMILES Nc1nc(cnc1Sc1ccccc1C(F)(F)F)N1CCC(CC1)(C)[NH3+]

InChI 1/C17H20F3N5S/c1-16(22)6-8-25(9-7-16)13-10-23-15(14(21)24-13)26-12-5-3-2-4-11(12)17(18,19)20/h2-5,10H,6-9,22H2,1H3,(H2,21,24)/p+1/fC17H21F3N5S/h22H,21H2/q+1

InChI_3D 1S/C17H20F3N5S/c1-16(22)6-8-25(9-7-16)13-10-23-15(14(21)24-13)26-12-5-3-2-4-11(12)17(18,19)20/h2-5,10H,6-9,22H2,1H3,(H2,21,24)/p+1

AuxInfo 1/1/N:16,1,2,3,4,11,12,13,14,5,6,7,8,9,10,15,17,23,24,25,21,22,18,19,20,26/E:(6,7)(8,9)(18,19,20)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNNN+FFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s9;;;s11;s12;s11s12;s15;s6;s5d10;s8d9;s8s13s14;s9;s15;s17;s17;s17;s7s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s21;s21;s22;s22;s22;/rC:2.611,4.513,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;0,1.0051,0;3.4741,3.0078,0;2.6052,2.5026,0;;1.7348,0,0;1.7348,1.0051,0;-2.6093,-.5088,0;-1.7397,-2.0101,0;-1.7395,-.005,0;-.8699,-1.5063,0;-2.605,-1.5088,0;-3.2029,-3.1535,0;4.3402,2.5078,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-4.3291,-1.209,0;3.8402,1.6418,0;4.8401,3.3739,0;5.2062,2.0079,0;2.6023,1.5026,0;2.6124,5.013,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;-.4337,1.2538,0;-3.1014,-.5972,0;-2.7814,-.0393,0;-1.4182,-2.393,0;-2.0613,-2.393,0;-2.0621,.377,0;-1.4201,.3797,0;-.3773,-1.4208,0;-.6991,-1.9763,0;-2.7329,-3.3243,0;-3.6728,-2.9827,0;-3.3737,-3.6234,0;3.0335,-.2518,0;2.5994,-1.0012,0;-4.2435,-.7164,0;-4.4148,-1.7016,0;-4.8217,-1.1233,0;

Duplicates CHEMBL5187708_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p7.sdf

Formula	C₁₇H₂₁F₃N₅S
MW	384.45
InChIKey	QYXCFZQRLROSRX-YIIOMMFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.4758
PSA	107.98
MR	100.262
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.24225
PM7_Total_Energy_ev	-4870.28836
PM7_Electronic_Energy_ev	-36591.62122
PM7_Dipole_Debye	28.54349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.477
PM7_LUMO_Energy_ev	-3.505
PM7_COSMO_Area_square_ang	365.63
PM7_COSMO_Volue_cubic_ang	433.09
PM7_Electron_Affinity_ev	3.505
PM7_Ionization_Energy_ev	10.477
PM7_Energy_Gap_ev	6.972
PM7_Global_Hardness_ev	3.486
PM7_Global_Softness_ev	0.2868617326448652
PM7_Chemical_Potential_ev	-6.991
PM7_Electronigativity_ev	6.991
PM7_Back_Donation_Energy_ev	-0.8715
PM7_Electrophilicity_ev	7.010051778542742
OPENEYE_Name	[1-[6-amino-5-[2-(trifluoromethyl)phenyl]sulfanyl-pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1ccc(c(c1)C(F)(F)F)Sc2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N
Canonical_SMILES	Nc1nc(cnc1Sc1ccccc1C(F)(F)F)N1CCC(CC1)(C)[NH3+]
InChI	1/C17H20F3N5S/c1-16(22)6-8-25(9-7-16)13-10-23-15(14(21)24-13)26-12-5-3-2-4-11(12)17(18,19)20/h2-5,10H,6-9,22H2,1H3,(H2,21,24)/p+1/fC17H21F3N5S/h22H,21H2/q+1
InChI_3D	1S/C17H20F3N5S/c1-16(22)6-8-25(9-7-16)13-10-23-15(14(21)24-13)26-12-5-3-2-4-11(12)17(18,19)20/h2-5,10H,6-9,22H2,1H3,(H2,21,24)/p+1
AuxInfo	1/1/N:16,1,2,3,4,11,12,13,14,5,6,7,8,9,10,15,17,23,24,25,21,22,18,19,20,26/E:(6,7)(8,9)(18,19,20)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNNN+FFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s9;;;s11;s12;s11s12;s15;s6;s5d10;s8d9;s8s13s14;s9;s15;s17;s17;s17;s7s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s21;s21;s22;s22;s22;/rC:2.611,4.513,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;0,1.0051,0;3.4741,3.0078,0;2.6052,2.5026,0;;1.7348,0,0;1.7348,1.0051,0;-2.6093,-.5088,0;-1.7397,-2.0101,0;-1.7395,-.005,0;-.8699,-1.5063,0;-2.605,-1.5088,0;-3.2029,-3.1535,0;4.3402,2.5078,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-4.3291,-1.209,0;3.8402,1.6418,0;4.8401,3.3739,0;5.2062,2.0079,0;2.6023,1.5026,0;2.6124,5.013,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;-.4337,1.2538,0;-3.1014,-.5972,0;-2.7814,-.0393,0;-1.4182,-2.393,0;-2.0613,-2.393,0;-2.0621,.377,0;-1.4201,.3797,0;-.3773,-1.4208,0;-.6991,-1.9763,0;-2.7329,-3.3243,0;-3.6728,-2.9827,0;-3.3737,-3.6234,0;3.0335,-.2518,0;2.5994,-1.0012,0;-4.2435,-.7164,0;-4.4148,-1.7016,0;-4.8217,-1.1233,0;
Duplicates	CHEMBL5187708_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p7.sdf