CHEMBL100422 (448) |
Formula | C18H15FO3S2 |
MW | 362.43 |
InChIKey | KKVZAQDXNZBKJV-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 41 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.48 |
logP | 5.7141 |
PSA | 79.99 |
MR | 94.735 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -88.55745 |
PM7_Total_Energy_ev | -4117.28264 |
PM7_Electronic_Energy_ev | -28995.09303 |
PM7_Dipole_Debye | 6.11016 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.955 |
PM7_LUMO_Energy_ev | -0.884 |
PM7_COSMO_Area_square_ang | 350.99 |
PM7_COSMO_Volue_cubic_ang | 400.7 |
PM7_Electron_Affinity_ev | 0.884 |
PM7_Ionization_Energy_ev | 8.955 |
PM7_Energy_Gap_ev | 8.071 |
PM7_Global_Hardness_ev | 4.0355 |
PM7_Global_Softness_ev | 0.24780076818238136 |
PM7_Chemical_Potential_ev | -4.9195 |
PM7_Electronigativity_ev | 4.9195 |
PM7_Back_Donation_Energy_ev | -1.008875 |
PM7_Electrophilicity_ev | 2.9985726985503653 |
OPENEYE_Name | 3-(3-fluoro-4-methoxy-phenyl)-4-(4-methylsulfonylphenyl)thiophene |
SMILES | c1cc(c(cc1c2cscc2c3ccc(cc3)S(=O)(=O)C)F)OC |
Canonical_SMILES | COc1ccc(cc1F)c1cscc1c1ccc(cc1)S(=O)(=O)C |
InChI | 1/C18H15FO3S2/c1-22-18-8-5-13(9-17(18)19)16-11-23-10-15(16)12-3-6-14(7-4-12)24(2,20)21/h3-11H,1-2H3 |
InChI_3D | 1S/C18H15FO3S2/c1-22-18-8-5-13(9-17(18)19)16-11-23-10-15(16)12-3-6-14(7-4-12)24(2,20)21/h3-11H,1-2H3 |
AuxInfo | 1/0/N:17,18,2,3,1,5,6,4,7,8,9,10,11,16,12,13,15,14,22,19,20,21,23,24/E:(3,4)(6,7)(20,21)/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCCCOOOFSSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s2d3;s1d7;d8s10;d9s11s12;s4;s7d14;s5d6;;;;;s14s17;s15;s8s9;s16s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;/rC:1.1818,-1.7234,0;-2.0246,-1.3057,0;-.6223,-2.3274,0;1.7651,-2.5357,0;-2.6165,-2.1182,0;-1.2142,-3.1398,0;2.5883,-.7073,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;1.0015,0,0;2.765,-2.4333,0;3.1817,-1.5186,0;-2.2143,-3.0393,0;4.3434,-3.1466,0;-3.392,-4.6558,0;-3.6114,-3.2587,0;-1.9949,-4.4364,0;3.3483,-3.2456,0;4.1765,-1.4167,0;.5008,1.5426,0;-2.8031,-3.8476,0;.6844,-1.7743,0;-2.2267,-.8484,0;-.125,-2.3796,0;1.5598,-2.9916,0;-3.1135,-2.0638,0;-1.0101,-3.5962,0;2.7915,-.2505,0;-.7821,1.1061,0;1.789,1.1056,0;4.2939,-2.6491,0;4.3929,-3.6442,0;4.8409,-3.0972,0;-3.7961,-4.3614,0;-2.9879,-4.9502,0;-3.6864,-5.0599,0; |
Duplicates | CHEMBL100422 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100422.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100422.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100422.sdf |