CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189486_p7 (2531570)

Formula C₁₆H₂₂N₅S

MW 316.44

InChIKey GLNIMWWORHHZSV-GQWYXZTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

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 2.74

logP 2.457

PSA 107.98

MR 95.2605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.98723

PM7_Total_Energy_ev -3363.2618

PM7_Electronic_Energy_ev -26205.04836

PM7_Dipole_Debye 25.11818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.49

PM7_LUMO_Energy_ev -3.537

PM7_COSMO_Area_square_ang 340.59

PM7_COSMO_Volue_cubic_ang 388.51

PM7_Electron_Affinity_ev 3.537

PM7_Ionization_Energy_ev 10.49

PM7_Energy_Gap_ev 6.953

PM7_Global_Hardness_ev 3.4765

PM7_Global_Softness_ev 0.2876456205954264

PM7_Chemical_Potential_ev -7.0135

PM7_Electronigativity_ev 7.0135

PM7_Back_Donation_Energy_ev -0.869125

PM7_Electrophilicity_ev 7.074526427441392

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

SMILES c1ccc(cc1)Sc2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N

Canonical_SMILES Nc1nc(cnc1Sc1ccccc1)N1CCC(CC1)(C)[NH3+]

InChI 1/C16H21N5S/c1-16(18)7-9-21(10-8-16)13-11-19-15(14(17)20-13)22-12-5-3-2-4-6-12/h2-6,11H,7-10,18H2,1H3,(H2,17,20)/p+1/fC16H22N5S/h18H,17H2/q+1

InChI_3D 1S/C16H21N5S/c1-16(18)7-9-21(10-8-16)13-11-19-15(14(17)20-13)22-12-5-3-2-4-6-12/h2-6,11H,7-10,18H2,1H3,(H2,17,20)/p+1

AuxInfo 1/1/N:16,1,2,3,4,5,11,12,13,14,6,7,8,9,10,15,20,21,17,18,19,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNN+SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;;;s11;s12;s11s12;s15;s6d10;s8d9;s8s13s14;s9;s15;s7s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s20;s20;s21;s21;s21;/rC:2.611,4.513,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;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;.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;3.9071,2.7578,0;-.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 CHEMBL5189486_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189486_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189486_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189486_p7.sdf

Formula	C₁₆H₂₂N₅S
MW	316.44
InChIKey	GLNIMWWORHHZSV-GQWYXZTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
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	2.74
logP	2.457
PSA	107.98
MR	95.2605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.98723
PM7_Total_Energy_ev	-3363.2618
PM7_Electronic_Energy_ev	-26205.04836
PM7_Dipole_Debye	25.11818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.49
PM7_LUMO_Energy_ev	-3.537
PM7_COSMO_Area_square_ang	340.59
PM7_COSMO_Volue_cubic_ang	388.51
PM7_Electron_Affinity_ev	3.537
PM7_Ionization_Energy_ev	10.49
PM7_Energy_Gap_ev	6.953
PM7_Global_Hardness_ev	3.4765
PM7_Global_Softness_ev	0.2876456205954264
PM7_Chemical_Potential_ev	-7.0135
PM7_Electronigativity_ev	7.0135
PM7_Back_Donation_Energy_ev	-0.869125
PM7_Electrophilicity_ev	7.074526427441392
OPENEYE_Name	[1-(6-amino-5-phenylsulfanyl-pyrazin-2-yl)-4-methyl-4-piperidyl]ammonium
SMILES	c1ccc(cc1)Sc2c(nc(cn2)N3CCC(CC3)(C)[NH3+])N
Canonical_SMILES	Nc1nc(cnc1Sc1ccccc1)N1CCC(CC1)(C)[NH3+]
InChI	1/C16H21N5S/c1-16(18)7-9-21(10-8-16)13-11-19-15(14(17)20-13)22-12-5-3-2-4-6-12/h2-6,11H,7-10,18H2,1H3,(H2,17,20)/p+1/fC16H22N5S/h18H,17H2/q+1
InChI_3D	1S/C16H21N5S/c1-16(18)7-9-21(10-8-16)13-11-19-15(14(17)20-13)22-12-5-3-2-4-6-12/h2-6,11H,7-10,18H2,1H3,(H2,17,20)/p+1
AuxInfo	1/1/N:16,1,2,3,4,5,11,12,13,14,6,7,8,9,10,15,20,21,17,18,19,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNN+SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;;;s11;s12;s11s12;s15;s6d10;s8d9;s8s13s14;s9;s15;s7s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s20;s20;s21;s21;s21;/rC:2.611,4.513,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;0,1.0051,0;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;.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;3.9071,2.7578,0;-.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	CHEMBL5189486_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189486_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189486_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189486_p7.sdf