CompChem-Database: details for selected entry

CHEMBL5199926_p7 (2542919)

FormulaC15H18BrN2O2S
MW370.28
InChIKeyKLZURSWNFBVOBU-UMDJDWFINA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms39
Number_Heavy_Atoms21
Number_Rings2
Number_Bonds40
Rotat_Bonds6
Unbranched_Chain4
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors4
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.9
logP3.1837
PSA85.15
MR88.2628
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol121.84205
PM7_Total_Energy_ev-3440.53445
PM7_Electronic_Energy_ev-22952.81392
PM7_Dipole_Debye6.2923
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-12.551
PM7_LUMO_Energy_ev-4.375
PM7_COSMO_Area_square_ang352.6
PM7_COSMO_Volue_cubic_ang383.29
PM7_Electron_Affinity_ev4.375
PM7_Ionization_Energy_ev12.551
PM7_Energy_Gap_ev8.176
PM7_Global_Hardness_ev4.088
PM7_Global_Softness_ev0.2446183953033268
PM7_Chemical_Potential_ev-8.463
PM7_Electronigativity_ev8.463
PM7_Back_Donation_Energy_ev-1.022
PM7_Electrophilicity_ev8.76007448630137
OPENEYE_Name(4-bromophenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]ammonium
SMILESc1cc(ccc1CC[NH2+]Cc2ccc(cc2)Br)S(=O)(=O)N
Canonical_SMILESBrc1ccc(cc1)C[NH2+]CCc1ccc(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)/p+1/fC15H18BrN2O2S/h18H,17H2/q+1
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)/p+1
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:39nCCCCCCCCCCCCCCCNN+OOSBrHHHHHHHHHHHHHHHHHH/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;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-5.4975,0;-.8675,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-6.5027,0;-.8675,-6.5027,0;;0,-5,0;0,2.0104,0;0,-7.0104,0;0,-1,0;0,-4,0;0,-2,0;0,4.0104,0;0,-3,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2469,0;-1.3001,-5.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-6.7514,0;-1.3012,-6.7514,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;.5,-2,0;-.5,-2,0;-.433,4.2604,0;.433,4.2604,0;-.5,-3,0;.5,-3,0;
DuplicatesCHEMBL5199926_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p7.sdf