CHEMBL100156 (170) |
Formula | C17H14O2S2 |
MW | 314.42 |
InChIKey | MIXPATJWNGBREU-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 | 4.49 |
logP | 5.5664 |
PSA | 70.76 |
MR | 88.285 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -5.66413 |
PM7_Total_Energy_ev | -3220.28104 |
PM7_Electronic_Energy_ev | -22531.46457 |
PM7_Dipole_Debye | 5.93012 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.995 |
PM7_LUMO_Energy_ev | -0.823 |
PM7_COSMO_Area_square_ang | 314.01 |
PM7_COSMO_Volue_cubic_ang | 360.82 |
PM7_Electron_Affinity_ev | 0.823 |
PM7_Ionization_Energy_ev | 8.995 |
PM7_Energy_Gap_ev | 8.172 |
PM7_Global_Hardness_ev | 4.086 |
PM7_Global_Softness_ev | 0.24473813020068527 |
PM7_Chemical_Potential_ev | -4.909 |
PM7_Electronigativity_ev | 4.909 |
PM7_Back_Donation_Energy_ev | -1.0215 |
PM7_Electrophilicity_ev | 2.94888411649535 |
OPENEYE_Name | 3-(4-methylsulfonylphenyl)-4-phenyl-thiophene |
SMILES | c1ccc(cc1)c2cscc2c3ccc(cc3)S(=O)(=O)C |
Canonical_SMILES | CS(=O)(=O)c1ccc(cc1)c1cscc1c1ccccc1 |
InChI | 1/C17H14O2S2/c1-21(18,19)15-9-7-14(8-10-15)17-12-20-11-16(17)13-5-3-2-4-6-13/h2-12H,1H3 |
InChI_3D | 1S/C17H14O2S2/c1-21(18,19)15-9-7-14(8-10-15)17-12-20-11-16(17)13-5-3-2-4-6-13/h2-12H,1H3 |
AuxInfo | 1/0/N:17,1,2,3,4,5,6,7,8,9,10,11,12,13,16,14,15,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:21.6/rA:35nCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7;d10s12;d11s13s14;s8d9;;;;s10s11;s16s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:-2.2143,-3.0393,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.0306,-1.314,0;-.6283,-2.3356,0;1.1778,-1.7216,0;2.5827,-.7035,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;1.0015,0,0;2.768,-2.4376,0;3.9416,-4.057,0;2.5451,-3.8341,0;4.1646,-2.6605,0;.5008,1.5426,0;3.3548,-3.2473,0;-2.5087,-3.4434,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.2347,-.8575,0;-.1313,-2.39,0;.6804,-1.7726,0;2.7859,-.2467,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.7821,1.1061,0;1.789,1.1056,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0; |
Duplicates | CHEMBL100156 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100156.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100156.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100156.sdf |