CHEMBL100396_s0_p7 (418) |
Formula | C15H18NOS2 |
MW | 292.43 |
InChIKey | FPGHAZYRZGGSPR-UYRRMLQFNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 37 |
Number_Heavy_Atoms | 19 |
Number_Rings | 4 |
Number_Bonds | 40 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.54 |
logP | 3.5419 |
PSA | 81.15 |
MR | 86.0305 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 159.05197 |
PM7_Total_Energy_ev | -2913.39179 |
PM7_Electronic_Energy_ev | -21309.33138 |
PM7_Dipole_Debye | 15.1343 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.175 |
PM7_LUMO_Energy_ev | -3.722 |
PM7_COSMO_Area_square_ang | 290.23 |
PM7_COSMO_Volue_cubic_ang | 338.03 |
PM7_Electron_Affinity_ev | 3.722 |
PM7_Ionization_Energy_ev | 11.175 |
PM7_Energy_Gap_ev | 7.453 |
PM7_Global_Hardness_ev | 3.7265 |
PM7_Global_Softness_ev | 0.26834831611431637 |
PM7_Chemical_Potential_ev | -7.4485 |
PM7_Electronigativity_ev | 7.4485 |
PM7_Back_Donation_Energy_ev | -0.931625 |
PM7_Electrophilicity_ev | 7.4440027170267005 |
OPENEYE_Name | (3~{R})-3-[5-(2-thienyl)-2-thienyl]quinuclidin-1-ium-3-ol |
SMILES | c1cc(sc1)c2ccc(s2)C3(C[NH+]4CCC3CC4)O |
Canonical_SMILES | O[C@]1(C[N@@H+]2CC[C@H]1CC2)c1ccc(s1)c1cccs1 |
InChI | 1/C15H17NOS2/c17-15(10-16-7-5-11(15)6-8-16)14-4-3-13(19-14)12-2-1-9-18-12/h1-4,9,11,17H,5-8,10H2/p+1/fC15H18NOS2/h16H/q+1 |
InChI_3D | 1S/C15H17NOS2/c17-15(10-16-7-5-11(15)6-8-16)14-4-3-13(19-14)12-2-1-9-18-12/h1-4,9,11,17H,5-8,10H2/p+1/t15-/m0/s1 |
AuxInfo | 1/1/N:1,2,3,4,9,10,11,12,5,13,14,6,7,8,15,16,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCN+OSSHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;;;s9;s10;;s9s10;s8s13s14;s11s12s13;s15;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s16;/rC:.8909,-5.8112,0;1.4499,-4.9802,0;2.0506,-2.89,0;2.0162,-1.8891,0;-.0699,-5.5343,0;.8342,-4.1903,0;1.1099,-3.2291,0;1.0543,-1.6102,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;2.1826,.3376,0;-.1095,-4.5347,0;.4917,-2.4425,0;1.0619,-6.2811,0;1.9496,-4.9627,0;2.4646,-3.1704,0;2.4108,-1.582,0;-.4634,-5.8428,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;2.3541,.8073,0;-.7521,2.6473,0; |
Duplicates | CHEMBL100396_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p7.sdf |