CHEMBL100250 (273) |
Formula | C17H14O2S2 |
MW | 314.42 |
InChIKey | MSBASIVDVWMLRO-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 35 |
Number_Heavy_Atoms | 21 |
Number_Rings | 3 |
Number_Bonds | 37 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.43 |
logP | 5.5664 |
PSA | 70.76 |
MR | 88.285 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -8.48834 |
PM7_Total_Energy_ev | -3220.4022 |
PM7_Electronic_Energy_ev | -22614.4762 |
PM7_Dipole_Debye | 6.00035 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -9.233 |
PM7_LUMO_Energy_ev | -0.658 |
PM7_COSMO_Area_square_ang | 314.11 |
PM7_COSMO_Volue_cubic_ang | 364.34 |
PM7_Electron_Affinity_ev | 0.658 |
PM7_Ionization_Energy_ev | 9.233 |
PM7_Energy_Gap_ev | 8.575 |
PM7_Global_Hardness_ev | 4.2875 |
PM7_Global_Softness_ev | 0.23323615160349853 |
PM7_Chemical_Potential_ev | -4.9455 |
PM7_Electronigativity_ev | 4.9455 |
PM7_Back_Donation_Energy_ev | -1.071875 |
PM7_Electrophilicity_ev | 2.8522414285714284 |
OPENEYE_Name | 3-(4-methylsulfonylphenyl)-2-phenyl-thiophene |
SMILES | c1ccc(cc1)c2c(ccs2)c3ccc(cc3)S(=O)(=O)C |
Canonical_SMILES | CS(=O)(=O)c1ccc(cc1)c1ccsc1c1ccccc1 |
InChI | 1/C17H14O2S2/c1-21(18,19)15-9-7-13(8-10-15)16-11-12-20-17(16)14-5-3-2-4-6-14/h2-12H,1H3 |
InChI_3D | 1S/C17H14O2S2/c1-21(18,19)15-9-7-13(8-10-15)16-11-12-20-17(16)14-5-3-2-4-6-14/h2-12H,1H3 |
AuxInfo | 1/0/N:17,1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:21.6/rA:35nCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;s6d7;d4s5;s10s12;s8d9;s13d14;;;;s11s16;s15s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;;-.3065,.9518,0;1.5883,-.8097,0;2.9784,1.4902,0;1.0015,0,0;2.768,-2.4376,0;1.3133,.9518,0;3.9416,-4.057,0;2.5451,-3.8341,0;4.1646,-2.6605,0;.5008,1.5426,0;3.3548,-3.2473,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.2944,-.4041,0;-.7821,1.1061,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0; |
Duplicates | CHEMBL100250 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100250.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100250.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100250.sdf |