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 |