CompChem-Database: details for selected entry

CHEMBL5199736 (2542731)

FormulaC15H11ClN2O3S
MW334.78
InChIKeyMQOVMCJNPVEPGP-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms33
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds35
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.39
logP4.9496
PSA80.58
MR84.0627
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-8.24968
PM7_Total_Energy_ev-3690.33051
PM7_Electronic_Energy_ev-25035.28179
PM7_Dipole_Debye2.27536
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.267
PM7_LUMO_Energy_ev-1.07
PM7_COSMO_Area_square_ang310.68
PM7_COSMO_Volue_cubic_ang360.19
PM7_Electron_Affinity_ev1.07
PM7_Ionization_Energy_ev9.267
PM7_Energy_Gap_ev8.197
PM7_Global_Hardness_ev4.0985
PM7_Global_Softness_ev0.2439917042820544
PM7_Chemical_Potential_ev-5.1685
PM7_Electronigativity_ev5.1685
PM7_Back_Donation_Energy_ev-1.024625
PM7_Electrophilicity_ev3.258923051116262
OPENEYE_Name4-chloro-~{N}-(4-isoxazol-4-ylphenyl)benzenesulfonamide
SMILESc1cc(ccc1c2cnoc2)NS(=O)(=O)c3ccc(cc3)Cl
Canonical_SMILESClc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)c1conc1
InChI1/C15H11ClN2O3S/c16-13-3-7-15(8-4-13)22(19,20)18-14-5-1-11(2-6-14)12-9-17-21-10-12/h1-10,18H
InChI_3D1S/C15H11ClN2O3S/c16-13-3-7-15(8-4-13)22(19,20)18-14-5-1-11(2-6-14)12-9-17-21-10-12/h1-10,18H
AuxInfo1/0/N:1,2,7,8,3,4,5,6,9,10,11,12,15,13,14,22,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:22.6/rA:33nCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;d9;s13;;;s10s16;s14s17d18d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.9974,-5.7787,0;-2.5833,-6.4823,0;-.5897,-6.6975,0;-2.1756,-7.4011,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-1.9921,-5.6757,0;-1.1768,-7.5134,0;1.3133,.9518,0;-2.8031,-3.8476,0;-3.3117,-5.1672,0;-1.4835,-4.3561,0;.5008,1.5426,0;-2.3976,-4.7616,0;-.7712,-8.4275,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-.7035,-5.3741,0;-3.0804,-6.4286,0;-.0924,-6.749,0;-2.4712,-7.8044,0;1.2949,-.4049,0;-.7821,1.1061,0;-3.3003,-3.7947,0;
DuplicatesCHEMBL5199736
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199736.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199736.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199736.sdf