CHEMBL100147_p7 (160) |
Formula | C18H20N3S2 |
MW | 342.5 |
InChIKey | HCABSDMEPTYQBN-SVAXHRSCNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 43 |
Number_Heavy_Atoms | 23 |
Number_Rings | 4 |
Number_Bonds | 46 |
Rotat_Bonds | 4 |
Unbranched_Chain | 4 |
Chiral_Centers | 2 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.42 |
logP | 3.6432 |
PSA | 83.76 |
MR | 101.247 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 270.37017 |
PM7_Total_Energy_ev | -3384.50585 |
PM7_Electronic_Energy_ev | -27886.84131 |
PM7_Dipole_Debye | 11.2808 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.402 |
PM7_LUMO_Energy_ev | -3.952 |
PM7_COSMO_Area_square_ang | 334.71 |
PM7_COSMO_Volue_cubic_ang | 419.4 |
PM7_Electron_Affinity_ev | 3.952 |
PM7_Ionization_Energy_ev | 11.402 |
PM7_Energy_Gap_ev | 7.45 |
PM7_Global_Hardness_ev | 3.725 |
PM7_Global_Softness_ev | 0.2684563758389262 |
PM7_Chemical_Potential_ev | -7.677 |
PM7_Electronigativity_ev | 7.677 |
PM7_Back_Donation_Energy_ev | -0.93125 |
PM7_Electrophilicity_ev | 7.910916644295302 |
OPENEYE_Name | 3-[(1~{R},5~{R},6~{R})-1-azoniabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynylsulfanyl)-1,2,5-thiadiazole |
SMILES | C(#CCSc1c(nsn1)C2C[NH+]3CCCC2C3)c4ccccc4 |
Canonical_SMILES | c1ccc(cc1)C#CCSc1nsnc1[C@H]1C[N@H+]2C[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/p+1/fC18H20N3S2/h21H/q+1 |
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/p+1/t15-,16-/m0/s1 |
AuxInfo | 1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNN+SSHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-7.1337,-2.6968,0;-6.2484,-2.2319,0;-9.7989,-4.0966,0;-9.7618,-3.0972,0;-8.9551,-4.6333,0;-8.8719,-2.6298,0;-8.0652,-4.1659,0;-8.019,-3.1618,0;-2.7024,-1.4646,0;-3.6324,-1.8362,0;;-.5,-.866,0;-.5,.8716,0;-2.4504,.51,0;-.9053,-.0567,0;-2.4554,-.4956,0;-1.5056,-.866,0;-5.3631,-1.7669,0;-2.0646,-2.2348,0;-3.5688,-2.8357,0;-1.5056,.8716,0;-2.5951,-3.0829,0;-4.4777,-1.3019,0;-10.2416,-4.3291,0;-10.1849,-2.8307,0;-8.9758,-5.1328,0;-8.8534,-2.1302,0;-7.6433,-4.4343,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5208,.2629,0;-.5421,-.4003,0;-2.9514,-.4321,0;-1.598,-1.3574,0;-5.5955,-1.3242,0;-5.1306,-2.2096,0;-1.5965,1.3633,0; |
Duplicates | CHEMBL100147_p7;CHEMBL316625_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p7.sdf |