CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194760_p7 (2537397)

Formula C₁₇H₂₁N₆S₂

MW 373.51

InChIKey QVNCHPBMSBNSKP-NCHJLNPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.0667

PSA 149.11

MR 108.438

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.2696

PM7_Total_Energy_ev -3835.27859

PM7_Electronic_Energy_ev -30983.79049

PM7_Dipole_Debye 27.36266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.504

PM7_LUMO_Energy_ev -3.506

PM7_COSMO_Area_square_ang 373.66

PM7_COSMO_Volue_cubic_ang 430.52

PM7_Electron_Affinity_ev 3.506

PM7_Ionization_Energy_ev 10.504

PM7_Energy_Gap_ev 6.998

PM7_Global_Hardness_ev 3.499

PM7_Global_Softness_ev 0.2857959416976279

PM7_Chemical_Potential_ev -7.005

PM7_Electronigativity_ev 7.005

PM7_Back_Donation_Energy_ev -0.87475

PM7_Electrophilicity_ev 7.012007002000572

OPENEYE_Name [1-[6-amino-5-(1,3-benzothiazol-2-ylsulfanyl)pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium

SMILES c1ccc2c(c1)nc(s2)Sc3c(nc(cn3)N4CCC(CC4)(C)[NH3+])N

Canonical_SMILES Nc1nc(cnc1Sc1nc2c(s1)cccc2)N1CCC(CC1)(C)[NH3+]

InChI 1/C17H20N6S2/c1-17(19)6-8-23(9-7-17)13-10-20-15(14(18)22-13)25-16-21-11-4-2-3-5-12(11)24-16/h2-5,10H,6-9,19H2,1H3,(H2,18,22)/p+1/fC17H21N6S2/h19H,18H2/q+1

InChI_3D 1S/C17H20N6S2/c1-17(19)6-8-23(9-7-17)13-10-20-15(14(18)22-13)25-16-21-11-4-2-3-5-12(11)24-16/h2-5,10H,6-9,19H2,1H3,(H2,18,22)/p+1

AuxInfo 1/1/N:17,1,2,3,4,12,13,14,15,5,6,7,8,9,10,11,16,22,23,18,19,20,21,24,25/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNNN+SSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s9;;;;s12;s13;s12s13;s16;s5d10;s6d11;s8d9;s8s14s15;s9;s16;s7s11;s10s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s22;s22;s23;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.791,-2.0984,0;1.736,-.0012,0;1.736,1.0058,0;5.7961,-2.0955,0;5.7909,-.3607,0;4.7858,-.3636,0;3.2858,.5023,0;7.8113,-3.8292,0;6.3125,-4.7032,0;7.3049,-2.9609,0;5.8062,-3.8349,0;7.3125,-4.696,0;7.0178,-6.421,0;4.2809,-1.2325,0;2.6938,-.3125,0;6.2911,-1.2266,0;6.2998,-2.9593,0;6.2896,.5061,0;8.959,-5.289,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5435,-2.5329,0;8.1951,-4.1497,0;8.1933,-3.5066,0;5.8436,-4.8767,0;6.4024,-5.1951,0;7.7744,-2.7888,0;7.2179,-2.4685,0;5.4205,-3.5167,0;5.4252,-4.1587,0;6.5249,-6.3368,0;7.5106,-6.5052,0;6.9336,-6.9139,0;6.0389,.9388,0;6.7896,.5069,0;8.7896,-5.7594,0;9.1284,-4.8186,0;9.4294,-5.4584,0;

Duplicates CHEMBL5194760_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194760_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194760_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194760_p7.sdf

Formula	C₁₇H₂₁N₆S₂
MW	373.51
InChIKey	QVNCHPBMSBNSKP-NCHJLNPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.0667
PSA	149.11
MR	108.438
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.2696
PM7_Total_Energy_ev	-3835.27859
PM7_Electronic_Energy_ev	-30983.79049
PM7_Dipole_Debye	27.36266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.504
PM7_LUMO_Energy_ev	-3.506
PM7_COSMO_Area_square_ang	373.66
PM7_COSMO_Volue_cubic_ang	430.52
PM7_Electron_Affinity_ev	3.506
PM7_Ionization_Energy_ev	10.504
PM7_Energy_Gap_ev	6.998
PM7_Global_Hardness_ev	3.499
PM7_Global_Softness_ev	0.2857959416976279
PM7_Chemical_Potential_ev	-7.005
PM7_Electronigativity_ev	7.005
PM7_Back_Donation_Energy_ev	-0.87475
PM7_Electrophilicity_ev	7.012007002000572
OPENEYE_Name	[1-[6-amino-5-(1,3-benzothiazol-2-ylsulfanyl)pyrazin-2-yl]-4-methyl-4-piperidyl]ammonium
SMILES	c1ccc2c(c1)nc(s2)Sc3c(nc(cn3)N4CCC(CC4)(C)[NH3+])N
Canonical_SMILES	Nc1nc(cnc1Sc1nc2c(s1)cccc2)N1CCC(CC1)(C)[NH3+]
InChI	1/C17H20N6S2/c1-17(19)6-8-23(9-7-17)13-10-20-15(14(18)22-13)25-16-21-11-4-2-3-5-12(11)24-16/h2-5,10H,6-9,19H2,1H3,(H2,18,22)/p+1/fC17H21N6S2/h19H,18H2/q+1
InChI_3D	1S/C17H20N6S2/c1-17(19)6-8-23(9-7-17)13-10-20-15(14(18)22-13)25-16-21-11-4-2-3-5-12(11)24-16/h2-5,10H,6-9,19H2,1H3,(H2,18,22)/p+1
AuxInfo	1/1/N:17,1,2,3,4,12,13,14,15,5,6,7,8,9,10,11,16,22,23,18,19,20,21,24,25/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNNN+SSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s9;;;;s12;s13;s12s13;s16;s5d10;s6d11;s8d9;s8s14s15;s9;s16;s7s11;s10s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s22;s22;s23;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.791,-2.0984,0;1.736,-.0012,0;1.736,1.0058,0;5.7961,-2.0955,0;5.7909,-.3607,0;4.7858,-.3636,0;3.2858,.5023,0;7.8113,-3.8292,0;6.3125,-4.7032,0;7.3049,-2.9609,0;5.8062,-3.8349,0;7.3125,-4.696,0;7.0178,-6.421,0;4.2809,-1.2325,0;2.6938,-.3125,0;6.2911,-1.2266,0;6.2998,-2.9593,0;6.2896,.5061,0;8.959,-5.289,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5435,-2.5329,0;8.1951,-4.1497,0;8.1933,-3.5066,0;5.8436,-4.8767,0;6.4024,-5.1951,0;7.7744,-2.7888,0;7.2179,-2.4685,0;5.4205,-3.5167,0;5.4252,-4.1587,0;6.5249,-6.3368,0;7.5106,-6.5052,0;6.9336,-6.9139,0;6.0389,.9388,0;6.7896,.5069,0;8.7896,-5.7594,0;9.1284,-4.8186,0;9.4294,-5.4584,0;
Duplicates	CHEMBL5194760_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194760_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194760_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194760_p7.sdf