CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193161_p7 (2535629)

Formula C₁₇H₂₄N₅S

MW 330.47

InChIKey PSEHOEBXBRQWEZ-LXIMELICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

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 3.04

logP 2.7654

PSA 107.98

MR 100.226

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.87485

PM7_Total_Energy_ev -3513.3756

PM7_Electronic_Energy_ev -28271.47868

PM7_Dipole_Debye 27.09655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.327

PM7_LUMO_Energy_ev -3.518

PM7_COSMO_Area_square_ang 354.19

PM7_COSMO_Volue_cubic_ang 408.6

PM7_Electron_Affinity_ev 3.518

PM7_Ionization_Energy_ev 10.327

PM7_Energy_Gap_ev 6.809

PM7_Global_Hardness_ev 3.4045

PM7_Global_Softness_ev 0.293728888236158

PM7_Chemical_Potential_ev -6.9225

PM7_Electronigativity_ev 6.9225

PM7_Back_Donation_Energy_ev -0.851125

PM7_Electrophilicity_ev 7.03789194448524

OPENEYE_Name [1-[6-amino-5-(o-tolylsulfanyl)pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium

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

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

InChI 1/C17H23N5S/c1-12-5-3-4-6-13(12)23-16-15(18)21-14(11-20-16)22-9-7-17(2,19)8-10-22/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1/fC17H24N5S/h19H,18H2/q+1

InChI_3D 1S/C17H23N5S/c1-12-5-3-4-6-13(12)23-16-15(18)21-14(11-20-16)22-9-7-17(2,19)8-10-22/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1

AuxInfo 1/1/N:16,17,1,2,3,4,11,12,13,14,5,6,7,8,9,10,15,21,22,18,19,20,23/E:(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNNN+SHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s9;;;s11;s12;s11s12;s6;s15;s5d10;s8d9;s8s13s14;s9;s15;s7s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;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;4.3402,2.5078,0;-3.2029,-3.1535,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-4.3291,-1.209,0;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;4.0902,2.0748,0;4.5902,2.9409,0;4.7732,2.2579,0;-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 CHEMBL5193161_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193161_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193161_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193161_p7.sdf

Formula	C₁₇H₂₄N₅S
MW	330.47
InChIKey	PSEHOEBXBRQWEZ-LXIMELICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
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	3.04
logP	2.7654
PSA	107.98
MR	100.226
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.87485
PM7_Total_Energy_ev	-3513.3756
PM7_Electronic_Energy_ev	-28271.47868
PM7_Dipole_Debye	27.09655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.327
PM7_LUMO_Energy_ev	-3.518
PM7_COSMO_Area_square_ang	354.19
PM7_COSMO_Volue_cubic_ang	408.6
PM7_Electron_Affinity_ev	3.518
PM7_Ionization_Energy_ev	10.327
PM7_Energy_Gap_ev	6.809
PM7_Global_Hardness_ev	3.4045
PM7_Global_Softness_ev	0.293728888236158
PM7_Chemical_Potential_ev	-6.9225
PM7_Electronigativity_ev	6.9225
PM7_Back_Donation_Energy_ev	-0.851125
PM7_Electrophilicity_ev	7.03789194448524
OPENEYE_Name	[1-[6-amino-5-(o-tolylsulfanyl)pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1ccc(c(c1)C)Sc2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N
Canonical_SMILES	Nc1nc(cnc1Sc1ccccc1C)N1CCC(CC1)(C)[NH3+]
InChI	1/C17H23N5S/c1-12-5-3-4-6-13(12)23-16-15(18)21-14(11-20-16)22-9-7-17(2,19)8-10-22/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1/fC17H24N5S/h19H,18H2/q+1
InChI_3D	1S/C17H23N5S/c1-12-5-3-4-6-13(12)23-16-15(18)21-14(11-20-16)22-9-7-17(2,19)8-10-22/h3-6,11H,7-10,19H2,1-2H3,(H2,18,21)/p+1
AuxInfo	1/1/N:16,17,1,2,3,4,11,12,13,14,5,6,7,8,9,10,15,21,22,18,19,20,23/E:(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNNNN+SHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s9;;;s11;s12;s11s12;s6;s15;s5d10;s8d9;s8s13s14;s9;s15;s7s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;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;4.3402,2.5078,0;-3.2029,-3.1535,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-4.3291,-1.209,0;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;4.0902,2.0748,0;4.5902,2.9409,0;4.7732,2.2579,0;-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	CHEMBL5193161_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193161_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193161_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193161_p7.sdf