CHEMBL5199718 (2542708) |
Formula | C16H16FN3O3S |
MW | 349.38 |
InChIKey | REKIODKOQCJODO-CMLSCEPHNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 24 |
Number_Rings | 2 |
Number_Bonds | 41 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.72 |
logP | 4.3196 |
PSA | 96.01 |
MR | 89.9764 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -89.5587 |
PM7_Total_Energy_ev | -4267.24999 |
PM7_Electronic_Energy_ev | -28489.75258 |
PM7_Dipole_Debye | 7.63247 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.372 |
PM7_LUMO_Energy_ev | -0.834 |
PM7_COSMO_Area_square_ang | 359.83 |
PM7_COSMO_Volue_cubic_ang | 389.9 |
PM7_Electron_Affinity_ev | 0.834 |
PM7_Ionization_Energy_ev | 9.372 |
PM7_Energy_Gap_ev | 8.538 |
PM7_Global_Hardness_ev | 4.269 |
PM7_Global_Softness_ev | 0.23424689622862496 |
PM7_Chemical_Potential_ev | -5.103 |
PM7_Electronigativity_ev | 5.103 |
PM7_Back_Donation_Energy_ev | -1.06725 |
PM7_Electrophilicity_ev | 3.049965917076599 |
OPENEYE_Name | 1-[(~{Z})-1-(4-fluorophenyl)ethylideneamino]-3-(4-methylsulfonylphenyl)urea |
SMILES | c1cc(ccc1C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)C)F |
Canonical_SMILES | O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=C(c1ccc(cc1)F)/C |
InChI | 1/C16H16FN3O3S/c1-11(12-3-5-13(17)6-4-12)19-20-16(21)18-14-7-9-15(10-8-14)24(2,22)23/h3-10H,1-2H3,(H2,18,20,21)/f/h18,20H |
InChI_3D | 1S/C16H16FN3O3S/c1-11(12-3-5-13(17)6-4-12)19-20-16(21)18-14-7-9-15(10-8-14)24(2,22)23/h3-10H,1-2H3,(H2,18,20,21)/b19-11- |
AuxInfo | 1/1/N:15,16,1,2,5,6,3,4,7,8,13,9,11,10,12,14,23,18,17,19,20,21,22,24/E:(3,4)(5,6)(7,8)(9,10)(22,23)/F:m/E:m/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;w13;s10s14;s14s17;d14;;;s11;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,-5.5,0;-3.4627,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,-6.0026,0;-4.3332,-4.5001,0;;-2.5981,-4.5,0;0,2.0104,0;-4.3391,-5.5052,0;0,-1,0;-1.7321,-3,0;.866,-1.5,0;-6.0712,-6.5052,0;-.866,-1.5,0;-1.7321,-4,0;-.866,-2.5,0;-2.5981,-2.5,0;-4.7052,-6.8712,0;-5.7052,-5.1392,0;0,3.0104,0;-5.2052,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,-5.7494,0;-3.4619,-3.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,-6.5026,0;-4.7655,-4.2488,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-5.8212,-6.9382,0;-6.3212,-6.0722,0;-6.5042,-6.7552,0;-1.299,-4.25,0;-.433,-2.75,0; |
Duplicates | CHEMBL5199718 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199718.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199718.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199718.sdf |