CompChem-Database: details for selected entry

CHEMBL5199751 (2542746)

FormulaC20H18FN3O3S
MW399.44
InChIKeyWRWCCAZPMKTNHH-MPIMZMORNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms46
Number_Heavy_Atoms28
Number_Rings3
Number_Bonds48
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP3.11
logP4.8046
PSA96.54
MR103.758
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-90.26705
PM7_Total_Energy_ev-4786.07489
PM7_Electronic_Energy_ev-37130.06089
PM7_Dipole_Debye5.53481
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.513
PM7_LUMO_Energy_ev-0.995
PM7_COSMO_Area_square_ang378.76
PM7_COSMO_Volue_cubic_ang455.88
PM7_Electron_Affinity_ev0.995
PM7_Ionization_Energy_ev9.513
PM7_Energy_Gap_ev8.518
PM7_Global_Hardness_ev4.259
PM7_Global_Softness_ev0.23479690068091102
PM7_Chemical_Potential_ev-5.254
PM7_Electronigativity_ev5.254
PM7_Back_Donation_Energy_ev-1.06475
PM7_Electrophilicity_ev3.2407274007983093
OPENEYE_Name3-[(4-fluorophenyl)sulfonylamino]-4-methyl-~{N}-(3-pyridylmethyl)benzamide
SMILESc1cc(cnc1)CNC(=O)c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)F)C
Canonical_SMILESFc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1cccnc1
InChI1/C20H18FN3O3S/c1-14-4-5-16(20(25)23-13-15-3-2-10-22-12-15)11-19(14)24-28(26,27)18-8-6-17(21)7-9-18/h2-12,24H,13H2,1H3,(H,23,25)/f/h23H
InChI_3D1S/C20H18FN3O3S/c1-14-4-5-16(20(25)23-13-15-3-2-10-22-12-15)11-19(14)24-28(26,27)18-8-6-17(21)7-9-18/h2-12,24H,13H2,1H3,(H,23,25)
AuxInfo1/1/N:19,1,3,4,2,5,6,7,8,10,9,11,20,14,13,12,16,17,15,18,27,21,23,22,24,25,26,28/E:(6,7)(8,9)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;;s2d9;s3d11;s4;s9d14;s5d6;s7d8;s12;s14;s13;d10s11;s15;s18s20;d18;;;s16;s17s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.6017,2.3748,0;5.8667,2.3798,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.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;6.7356,2.8748,0;6.7298,.8644,0;2.5966,-1.505,0;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;6.7385,3.8748,0;6.7269,-.1356,0;-1.3001,.2469,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0351,2.6242,0;5.4348,2.6317,0;8.0318,1.1196,0;5.4293,1.1272,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;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;
DuplicatesCHEMBL5199751
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199751.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199751.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199751.sdf