CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100147_p0 (159)

Formula C₁₈H₁₉N₃S₂

MW 341.49

InChIKey HCABSDMEPTYQBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.429

PSA 82.56

MR 100.284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.09343

PM7_Total_Energy_ev -3377.15078

PM7_Electronic_Energy_ev -26914.86123

PM7_Dipole_Debye 0.96537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 339.41

PM7_COSMO_Volue_cubic_ang 412.79

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 3.112810005252101

OPENEYE_Name 3-[(1~{R},5~{R},6~{R})-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynylsulfanyl)-1,2,5-thiadiazole

SMILES C(#CCSc1c(nsn1)C2CN3CCCC2C3)c4ccccc4

Canonical_SMILES c1ccc(cc1)C#CCSc1nsnc1[C@H]1CN2C[C@@H]1CCC2

InChI 1/C18H19N3S2/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2

InChI_3D 1S/C18H19N3S2/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2/t15-,16-/m0/s1

AuxInfo 1/0/N:3,4,5,11,2,6,7,1,12,13,18,15,14,8,17,16,9,10,19,20,21,23,22/E:(2,3)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;;s9;;s11;s11;;;s9s14;s12s15s16;s2;d9;d10;s13s14s15;s19s20;s10s18;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;/rC:-6.9323,3.9942,0;-6.1799,3.3355,0;-9.1973,5.9773,0;-8.2515,6.3022,0;-9.3944,4.9968,0;-7.4952,5.6401,0;-8.6381,4.3347,0;-7.6847,4.653,0;-4.1881,.3031,0;-4.8694,1.0371,0;;-.5,.8716,0;-.5,-.866,0;-2.4554,-.4956,0;-.9053,-.0567,0;-2.4504,.51,0;-1.5056,.8716,0;-5.4275,2.6768,0;-4.6772,-.5691,0;-5.7792,.6181,0;-1.5056,-.866,0;-5.6594,-.3793,0;-4.6751,2.018,0;-9.5735,6.3066,0;-8.1551,6.7928,0;-9.868,4.8364,0;-7.0224,5.8026,0;-8.7367,3.8445,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;-.0302,-1.037,0;-.5868,-1.3584,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-.5208,.2629,0;-.5421,-.4003,0;-2.5702,.9954,0;-1.5965,1.3633,0;-5.0982,3.053,0;-5.7569,2.3006,0;

Duplicates CHEMBL100147_p0;CHEMBL316625_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p0.sdf

Formula	C₁₈H₁₉N₃S₂
MW	341.49
InChIKey	HCABSDMEPTYQBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.429
PSA	82.56
MR	100.284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.09343
PM7_Total_Energy_ev	-3377.15078
PM7_Electronic_Energy_ev	-26914.86123
PM7_Dipole_Debye	0.96537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	339.41
PM7_COSMO_Volue_cubic_ang	412.79
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	3.112810005252101
OPENEYE_Name	3-[(1~{R},5~{R},6~{R})-1-azabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynylsulfanyl)-1,2,5-thiadiazole
SMILES	C(#CCSc1c(nsn1)C2CN3CCCC2C3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)C#CCSc1nsnc1[C@H]1CN2C[C@@H]1CCC2
InChI	1/C18H19N3S2/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2
InChI_3D	1S/C18H19N3S2/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2/t15-,16-/m0/s1
AuxInfo	1/0/N:3,4,5,11,2,6,7,1,12,13,18,15,14,8,17,16,9,10,19,20,21,23,22/E:(2,3)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;;s9;;s11;s11;;;s9s14;s12s15s16;s2;d9;d10;s13s14s15;s19s20;s10s18;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;/rC:-6.9323,3.9942,0;-6.1799,3.3355,0;-9.1973,5.9773,0;-8.2515,6.3022,0;-9.3944,4.9968,0;-7.4952,5.6401,0;-8.6381,4.3347,0;-7.6847,4.653,0;-4.1881,.3031,0;-4.8694,1.0371,0;;-.5,.8716,0;-.5,-.866,0;-2.4554,-.4956,0;-.9053,-.0567,0;-2.4504,.51,0;-1.5056,.8716,0;-5.4275,2.6768,0;-4.6772,-.5691,0;-5.7792,.6181,0;-1.5056,-.866,0;-5.6594,-.3793,0;-4.6751,2.018,0;-9.5735,6.3066,0;-8.1551,6.7928,0;-9.868,4.8364,0;-7.0224,5.8026,0;-8.7367,3.8445,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;-.0302,-1.037,0;-.5868,-1.3584,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-.5208,.2629,0;-.5421,-.4003,0;-2.5702,.9954,0;-1.5965,1.3633,0;-5.0982,3.053,0;-5.7569,2.3006,0;
Duplicates	CHEMBL100147_p0;CHEMBL316625_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p0.sdf