CompChem-Database: details for selected entry

CHEMBL5199926_p0 (2542918)

FormulaC15H17BrN2O2S
MW369.28
InChIKeyKLZURSWNFBVOBU-HVXXBKQBNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms38
Number_Heavy_Atoms21
Number_Rings2
Number_Bonds39
Rotat_Bonds6
Unbranched_Chain4
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.9
logP4.6008
PSA80.57
MR87.0051
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-25.1928
PM7_Total_Energy_ev-3433.59219
PM7_Electronic_Energy_ev-22581.41584
PM7_Dipole_Debye3.73098
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.48
PM7_LUMO_Energy_ev-0.578
PM7_COSMO_Area_square_ang350.16
PM7_COSMO_Volue_cubic_ang379.71
PM7_Electron_Affinity_ev0.578
PM7_Ionization_Energy_ev9.48
PM7_Energy_Gap_ev8.902
PM7_Global_Hardness_ev4.451
PM7_Global_Softness_ev0.2246686137946529
PM7_Chemical_Potential_ev-5.029
PM7_Electronigativity_ev5.029
PM7_Back_Donation_Energy_ev-1.11275
PM7_Electrophilicity_ev2.8410290945854864
OPENEYE_Name4-[2-[(4-bromophenyl)methylamino]ethyl]benzenesulfonamide
SMILESc1cc(ccc1CCNCc2ccc(cc2)Br)S(=O)(=O)N
Canonical_SMILESBrc1ccc(cc1)CNCCc1ccc(cc1)S(=O)(=O)N
InChI1/C15H17BrN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)/f/h17H2
InChI_3D1S/C15H17BrN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)
AuxInfo1/1/N:3,4,1,2,7,8,5,6,13,15,14,9,10,12,11,21,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:38nCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;;s14s15;;;s11s16d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-5,0;-2.5966,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-5.5026,0;-3.4672,-4.0001,0;;-1.7321,-4,0;0,2.0104,0;-3.4731,-5.0052,0;0,-1,0;-.866,-3.5,0;0,-2,0;0,4.0104,0;0,-3,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-4.3391,-5.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-5.2494,0;-2.5959,-2.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-6.0026,0;-3.8995,-3.7488,0;.5,-1,0;-.5,-1,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;-.433,4.2604,0;.433,4.2604,0;.433,-3.25,0;
DuplicatesCHEMBL5199926_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p0.sdf