CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187708_p0 (2529639)

Formula C₁₇H₂₀F₃N₅S

MW 383.44

InChIKey QYXCFZQRLROSRX-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.8929

PSA 106.36

MR 99.0048

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.84888

PM7_Total_Energy_ev -4863.17099

PM7_Electronic_Energy_ev -35633.25942

PM7_Dipole_Debye 6.48562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.107

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 370.3

PM7_COSMO_Volue_cubic_ang 429.56

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.107

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -4.409

PM7_Electronigativity_ev 4.409

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 2.6283505949161707

OPENEYE_Name 6-(4-amino-4-methyl-1-piperidyl)-3-[2-(trifluoromethyl)phenyl]sulfanyl-pyrazin-2-amine

SMILES c1ccc(c(c1)C(F)(F)F)Sc2c(nc(cn2)N3CCC(CC3)(C)N)N

Canonical_SMILES Nc1nc(cnc1Sc1ccccc1C(F)(F)F)N1CCC(CC1)(C)N

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)/f/h21H2

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)

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:46nCCCCCCCCCCCCCCCCCNNNNNFFFSHHHHHHHHHHHHHHHHHHHH/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;/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;-4.6496,-1.5927,0;-4.5012,-.7395,0;

Duplicates CHEMBL5187708_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p0.sdf

Formula	C₁₇H₂₀F₃N₅S
MW	383.44
InChIKey	QYXCFZQRLROSRX-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.8929
PSA	106.36
MR	99.0048
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.84888
PM7_Total_Energy_ev	-4863.17099
PM7_Electronic_Energy_ev	-35633.25942
PM7_Dipole_Debye	6.48562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.107
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	370.3
PM7_COSMO_Volue_cubic_ang	429.56
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.107
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-4.409
PM7_Electronigativity_ev	4.409
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	2.6283505949161707
OPENEYE_Name	6-(4-amino-4-methyl-1-piperidyl)-3-[2-(trifluoromethyl)phenyl]sulfanyl-pyrazin-2-amine
SMILES	c1ccc(c(c1)C(F)(F)F)Sc2c(nc(cn2)N3CCC(CC3)(C)N)N
Canonical_SMILES	Nc1nc(cnc1Sc1ccccc1C(F)(F)F)N1CCC(CC1)(C)N
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)/f/h21H2
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)
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:46nCCCCCCCCCCCCCCCCCNNNNNFFFSHHHHHHHHHHHHHHHHHHHH/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;/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;-4.6496,-1.5927,0;-4.5012,-.7395,0;
Duplicates	CHEMBL5187708_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187708_p0.sdf