CHEMBL100163_p7 (178) |
Formula | C17H18N3OS |
MW | 312.41 |
InChIKey | YTPZYIBUXWNHIP-DGNZDDCPNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 22 |
Number_Rings | 4 |
Number_Bonds | 43 |
Rotat_Bonds | 4 |
Unbranched_Chain | 4 |
Chiral_Centers | 2 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.2 |
logP | 2.5398 |
PSA | 67.69 |
MR | 91.2107 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 258.72929 |
PM7_Total_Energy_ev | -3351.92884 |
PM7_Electronic_Energy_ev | -24329.88104 |
PM7_Dipole_Debye | 17.60614 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.321 |
PM7_LUMO_Energy_ev | -3.909 |
PM7_COSMO_Area_square_ang | 341.76 |
PM7_COSMO_Volue_cubic_ang | 371.67 |
PM7_Electron_Affinity_ev | 3.909 |
PM7_Ionization_Energy_ev | 11.321 |
PM7_Energy_Gap_ev | 7.412 |
PM7_Global_Hardness_ev | 3.706 |
PM7_Global_Softness_ev | 0.26983270372369134 |
PM7_Chemical_Potential_ev | -7.615 |
PM7_Electronigativity_ev | 7.615 |
PM7_Back_Donation_Energy_ev | -0.9265 |
PM7_Electrophilicity_ev | 7.823559767943875 |
OPENEYE_Name | 3-[(1~{R},3~{S},4~{R})-1-azoniabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole |
SMILES | C(#CCOc1c(nsn1)C2C[NH+]3CCC2C3)c4ccccc4 |
Canonical_SMILES | c1ccc(cc1)C#CCOc1nsnc1[C@@H]1C[N@H+]2C[C@@H]1CC2 |
InChI | 1/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2/p+1/fC17H18N3OS/h20H/q+1 |
InChI_3D | 1S/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2/p+1/t14-,15+/m0/s1 |
AuxInfo | 1/1/N:3,4,5,2,6,7,1,11,12,17,14,13,8,16,15,9,10,18,19,20,21,22/E:(2,3)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;;s9;;s11;;;s9s13;s11s14s15;s2;d9;d10;s12s13s14;s10s17;s18s19;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s20;/rC:-6.4334,4.2367,0;-5.6442,3.6227,0;-8.8095,6.0852,0;-7.8842,6.4644,0;-8.9495,5.095,0;-7.0908,5.8472,0;-8.1561,4.4778,0;-7.2227,4.8507,0;-3.48,.7107,0;-4.2027,1.4041,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-4.8549,3.0086,0;-3.9178,-.1883,0;-5.0866,.9331,0;-.8638,-.5038,0;-4.0656,2.3946,0;-4.9093,-.0557,0;-9.2042,6.3922,0;-7.8163,6.9598,0;-9.413,4.9074,0;-6.6281,6.0368,0;-8.2261,3.9827,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.0511,.8038,0;-.0506,.1945,0;-1.9301,1.4872,0;-.8786,2.0322,0;-4.5479,3.4033,0;-5.1619,2.614,0;-.8602,-1.0038,0; |
Duplicates | CHEMBL100163_p7;CHEMBL327269_p7;CHEMBL1169506_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p7.sdf |