CHEMBL100268 (292) |
Formula | C18H18F3NO4S |
MW | 401.4 |
InChIKey | JNWLUSYEQUSWDC-QWOVJGMINA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 45 |
Number_Heavy_Atoms | 27 |
Number_Rings | 2 |
Number_Bonds | 46 |
Rotat_Bonds | 8 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.07 |
logP | 5.3909 |
PSA | 91.85 |
MR | 95.1962 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -293.16647 |
PM7_Total_Energy_ev | -5396.14993 |
PM7_Electronic_Energy_ev | -36507.82845 |
PM7_Dipole_Debye | 6.42344 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.829 |
PM7_LUMO_Energy_ev | -1.404 |
PM7_COSMO_Area_square_ang | 393.44 |
PM7_COSMO_Volue_cubic_ang | 428 |
PM7_Electron_Affinity_ev | 1.404 |
PM7_Ionization_Energy_ev | 9.829 |
PM7_Energy_Gap_ev | 8.425 |
PM7_Global_Hardness_ev | 4.2125 |
PM7_Global_Softness_ev | 0.23738872403560832 |
PM7_Chemical_Potential_ev | -5.6165 |
PM7_Electronigativity_ev | 5.6165 |
PM7_Back_Donation_Energy_ev | -1.053125 |
PM7_Electrophilicity_ev | 3.744222225519288 |
OPENEYE_Name | 5-butylsulfonyl-2-hydroxy-~{N}-[4-(trifluoromethyl)phenyl]benzamide |
SMILES | c1cc(ccc1C(F)(F)F)NC(=O)c2cc(ccc2O)S(=O)(=O)CCCC |
Canonical_SMILES | CCCCS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)C(F)(F)F)O |
InChI | 1/C18H18F3NO4S/c1-2-3-10-27(25,26)14-8-9-16(23)15(11-14)17(24)22-13-6-4-12(5-7-13)18(19,20)21/h4-9,11,23H,2-3,10H2,1H3,(H,22,24)/f/h22H |
InChI_3D | 1S/C18H18F3NO4S/c1-2-3-10-27(25,26)14-8-9-16(23)15(11-14)17(24)22-13-6-4-12(5-7-13)18(19,20)21/h4-9,11,23H,2-3,10H2,1H3,(H,22,24) |
AuxInfo | 1/1/N:14,15,16,1,2,3,4,6,5,17,7,9,10,12,8,11,13,18,24,25,26,19,23,20,21,22,27/E:(4,5)(6,7)(19,20,21)(25,26)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s15;s16;s9;s10s13;d13;;;s11;s18;s18;s18;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7357,6.0117,0;-.8659,6.5156,0;.0038,5.0143,0;-.866,4.5104,0;;0,2.0104,0;-1.7314,5.0117,0;.0082,6.0194,0;-.866,3.5104,0;4.3347,8.5257,0;3.4694,8.0244,0;2.6041,7.5232,0;1.7388,7.0219,0;0,-1,0;0,3.0104,0;-1.7321,3.0104,0;.3723,7.386,0;1.3748,5.6554,0;-2.5967,4.5104,0;1,-1,0;-1,-1,0;0,-2,0;.8735,6.5207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1694,6.2604,0;-.8681,7.0156,0;.4364,4.7636,0;4.0841,8.9583,0;4.5854,8.093,0;4.7674,8.7763,0;3.7201,7.5918,0;3.2188,8.4571,0;2.8548,7.0905,0;2.3535,7.9558,0;1.9895,6.5893,0;1.4882,7.4546,0;.433,3.2604,0;-2.5959,4.0104,0; |
Duplicates | CHEMBL100268 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100268.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100268.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100268.sdf |