CHEMBL5199676 (2542665) |
Formula | C27H24F2N2O5S |
MW | 526.56 |
InChIKey | OKAQLZRMQGWNMB-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 61 |
Number_Heavy_Atoms | 37 |
Number_Rings | 4 |
Number_Bonds | 64 |
Rotat_Bonds | 9 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 4.95 |
logP | 6.6172 |
PSA | 95.01 |
MR | 137.888 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -189.14565 |
PM7_Total_Energy_ev | -6595.65571 |
PM7_Electronic_Energy_ev | -60611.50349 |
PM7_Dipole_Debye | 6.18545 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.193 |
PM7_LUMO_Energy_ev | -0.807 |
PM7_COSMO_Area_square_ang | 461.27 |
PM7_COSMO_Volue_cubic_ang | 601.94 |
PM7_Electron_Affinity_ev | 0.807 |
PM7_Ionization_Energy_ev | 9.193 |
PM7_Energy_Gap_ev | 8.386 |
PM7_Global_Hardness_ev | 4.193 |
PM7_Global_Softness_ev | 0.23849272597185786 |
PM7_Chemical_Potential_ev | -5 |
PM7_Electronigativity_ev | 5 |
PM7_Back_Donation_Energy_ev | -1.04825 |
PM7_Electrophilicity_ev | 2.981159074648223 |
OPENEYE_Name | ~{N}-[3-(4-benzyloxy-1-methyl-6-oxo-3-pyridyl)-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide |
SMILES | c1ccc(cc1)COc2cc(=O)n(cc2c3cc(ccc3Oc4ccc(cc4F)F)NS(=O)(=O)CC)C |
Canonical_SMILES | CCS(=O)(=O)Nc1ccc(c(c1)c1cn(C)c(=O)cc1OCc1ccccc1)Oc1ccc(cc1F)F |
InChI | 1/C27H24F2N2O5S/c1-3-37(33,34)30-20-10-12-24(36-25-11-9-19(28)13-23(25)29)21(14-20)22-16-31(2)27(32)15-26(22)35-17-18-7-5-4-6-8-18/h4-16,30H,3,17H2,1-2H3 |
InChI_3D | 1S/C27H24F2N2O5S/c1-3-37(33,34)30-20-10-12-24(36-25-11-9-19(28)13-23(25)29)21(14-20)22-16-31(2)27(32)15-26(22)35-17-18-7-5-4-6-8-18/h4-16,30H,3,17H2,1-2H3 |
AuxInfo | 1/0/N:24,25,27,1,2,3,4,5,9,6,8,7,11,10,19,20,26,13,17,14,12,21,18,15,16,22,23,35,36,29,28,30,31,32,34,33,37/E:(5,6)(7,8)(33,34)/CRV:37.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;s10;d4s5;s6d10;s7d12;s8;s9d11;s11d16;;;s12d20;d19s21;s19;;;s13;s24;s20s23s25;s14;d23;;;s15s16;s22s26;s17;s18;s27s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;/rC:-3.4731,-3.0052,0;-2.6085,-3.5077,0;-3.476,-2.0052,0;-1.738,-3.0051,0;-2.6055,-1.5026,0;3.4634,-1.0166,0;3.4678,-.0114,0;4.3453,2.2373,0;5.2135,2.7335,0;1.7284,-1.0089,0;4.357,4.2424,0;1.7328,-.0038,0;-1.7321,-2,0;2.5937,-1.5103,0;2.6025,.5001,0;3.4784,2.7463,0;5.2238,3.7334,0;3.4799,3.7514,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;5.1774,-4.7717,0;0,3.0104,0;-.866,-1.5,0;4.3136,-4.2679,0;0,2.0104,0;2.586,-3.2602,0;-1.735,2.0001,0;2.946,-4.6279,0;3.9536,-2.9002,0;2.6102,2.2501,0;0,-1,0;6.0942,4.2258,0;2.6176,4.2578,0;3.4498,-3.764,0;-3.9061,-3.2552,0;-2.6092,-4.0077,0;-3.9094,-1.7558,0;-1.3057,-3.2564,0;-2.607,-1.0026,0;3.8949,-1.2691,0;3.9026,.2354,0;4.3423,1.7373,0;5.6447,2.4803,0;1.2946,-1.2577,0;4.3621,4.7424,0;-1.3001,.2469,0;1.3012,1.7514,0;4.9255,-5.2036,0;5.4293,-4.3398,0;5.6093,-5.0236,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.616,-1.933,0;-1.116,-1.067,0;4.0617,-4.6998,0;4.5655,-3.8359,0;2.1519,-3.5083,0; |
Duplicates | CHEMBL5199676 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199676.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199676.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199676.sdf |