CHEMBL5199755 (2542748) |
Formula | C17H22N2O3S |
MW | 334.43 |
InChIKey | YOBQJEJERBPNJT-LILDFLRNNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 45 |
Number_Heavy_Atoms | 23 |
Number_Rings | 2 |
Number_Bonds | 46 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.26 |
logP | 4.785 |
PSA | 76.67 |
MR | 92.3547 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -88.99075 |
PM7_Total_Energy_ev | -3819.99455 |
PM7_Electronic_Energy_ev | -30848.05473 |
PM7_Dipole_Debye | 7.30709 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.136 |
PM7_LUMO_Energy_ev | -0.263 |
PM7_COSMO_Area_square_ang | 333.13 |
PM7_COSMO_Volue_cubic_ang | 410.68 |
PM7_Electron_Affinity_ev | 0.263 |
PM7_Ionization_Energy_ev | 9.136 |
PM7_Energy_Gap_ev | 8.873 |
PM7_Global_Hardness_ev | 4.4365 |
PM7_Global_Softness_ev | 0.22540290769750929 |
PM7_Chemical_Potential_ev | -4.6995 |
PM7_Electronigativity_ev | 4.6995 |
PM7_Back_Donation_Energy_ev | -1.109125 |
PM7_Electrophilicity_ev | 2.4890454468612644 |
OPENEYE_Name | 5-isopropyl-2-methoxy-4-methyl-~{N}-(3-methyl-2-pyridyl)benzenesulfonamide |
SMILES | c1cc(c(nc1)NS(=O)(=O)c2cc(c(cc2OC)C)C(C)C)C |
Canonical_SMILES | COc1cc(C)c(cc1S(=O)(=O)Nc1ncccc1C)C(C)C |
InChI | 1/C17H22N2O3S/c1-11(2)14-10-16(15(22-5)9-13(14)4)23(20,21)19-17-12(3)7-6-8-18-17/h6-11H,1-5H3,(H,18,19)/f/h19H |
InChI_3D | 1S/C17H22N2O3S/c1-11(2)14-10-16(15(22-5)9-13(14)4)23(20,21)19-17-12(3)7-6-8-18-17/h6-11H,1-5H3,(H,18,19) |
AuxInfo | 1/1/N:14,15,12,13,16,1,2,5,3,4,17,6,7,8,9,10,11,18,19,20,21,22,23/E:(1,2)(20,21)/F:m/E:m/CRV:23.6/rA:45nCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4s7;s3;s4d9;d6;s6;s7;;;;s8s14s15;d5s11;s11;;;s9s16;s10s19d20d21;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:-.8675,.4975,0;;2.6129,5.5105,0;.8749,4.5104,0;-.8675,1.5027,0;.8675,.4975,0;1.7468,6.0105,0;.8779,5.5156,0;2.6099,4.5053,0;1.7409,4.0001,0;.8675,1.5027,0;1.7328,-.0038,0;1.752,7.7605,0;-1.1376,5.5334,0;-1.4976,6.9011,0;4.3419,4.5053,0;-.6338,6.3972,0;0,2.0104,0;1.735,2.0001,0;.738,3.0031,0;2.7379,2.9972,0;3.4759,4.0053,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;3.0462,5.7598,0;.4404,4.263,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.252,7.759,0;1.252,7.762,0;1.7535,8.2605,0;-.7057,5.2815,0;-1.5695,5.7853,0;-1.3895,5.1015,0;-1.7495,6.4691,0;-1.2457,7.333,0;-1.9295,7.153,0;4.0919,4.9383,0;4.5919,4.0723,0;4.775,4.7553,0;-.3819,6.8292,0;2.1673,1.7489,0; |
Duplicates | CHEMBL5199755 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199755.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199755.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199755.sdf |