CHEMBL5199609 (2542595) |
Formula | C22H21N3O5S |
MW | 439.49 |
InChIKey | MKLDLWVVCOOZHL-LQFNOIFHNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 31 |
Number_Rings | 4 |
Number_Bonds | 55 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.57 |
logP | 4.4367 |
PSA | 115 |
MR | 114.67 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -116.21782 |
PM7_Total_Energy_ev | -5196.81693 |
PM7_Electronic_Energy_ev | -44160.57779 |
PM7_Dipole_Debye | 8.31298 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.29 |
PM7_LUMO_Energy_ev | -0.691 |
PM7_COSMO_Area_square_ang | 407.96 |
PM7_COSMO_Volue_cubic_ang | 493.66 |
PM7_Electron_Affinity_ev | 0.691 |
PM7_Ionization_Energy_ev | 9.29 |
PM7_Energy_Gap_ev | 8.599 |
PM7_Global_Hardness_ev | 4.2995 |
PM7_Global_Softness_ev | 0.23258518432375858 |
PM7_Chemical_Potential_ev | -4.9905 |
PM7_Electronigativity_ev | 4.9905 |
PM7_Back_Donation_Energy_ev | -1.074875 |
PM7_Electrophilicity_ev | 2.8962775031980463 |
OPENEYE_Name | 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methyl-~{N}-(3-pyridylmethyl)benzamide |
SMILES | c1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc4c(c3)OCCO4)C |
Canonical_SMILES | Cc1ccc(cc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1cccnc1 |
InChI | 1/C22H21N3O5S/c1-15-4-5-17(22(26)24-14-16-3-2-8-23-13-16)11-19(15)25-31(27,28)18-6-7-20-21(12-18)30-10-9-29-20/h2-8,11-13,25H,9-10,14H2,1H3,(H,24,26)/f/h24H |
InChI_3D | 1S/C22H21N3O5S/c1-15-4-5-17(22(26)24-14-16-3-2-8-23-13-16)11-19(15)25-31(27,28)18-6-7-20-21(12-18)30-10-9-29-20/h2-8,11-13,25H,9-10,14H2,1H3,(H,24,26) |
AuxInfo | 1/1/N:21,1,3,4,2,6,5,9,19,20,7,8,10,22,13,12,11,17,14,15,16,18,23,25,24,26,27,28,29,30,31/E:(27,28)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;;s2d7;s3d10;s4;s7d13;s5;s8d15;s6d8;s11;;s19;s13;s12;d9s10;s14;s18s22;d18;;;s15s19;s16s20;s17s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;5.8595,2.3766,0;5.861,1.371,0;4.3339,-1.5062,0;7.597,1.3634,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7354,2.8705,0;7.6048,2.365,0;6.7298,.8644,0;2.5966,-1.505,0;7.6088,4.3728,0;8.4783,3.8673,0;6.0602,-3.5163,0;1.7328,-.0038,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7336,3.8734,0;8.4724,2.8624,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;5.4276,2.6285,0;5.4276,1.1217,0;4.3339,-1.0062,0;8.0289,1.1114,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2891,4.7572,0;7.9317,4.7546,0;8.6512,4.3364,0;8.9703,3.778,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0; |
Duplicates | CHEMBL5199609 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199609.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199609.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199609.sdf |