CompChem-Database: details for selected entry

CHEMBL5199602 (2542585)

FormulaC14H14N4O4S2
MW366.41
InChIKeyZCOSISPBLBDKQD-CLRGVMNRNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms38
Number_Heavy_Atoms24
Number_Rings3
Number_Bonds40
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers0
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP0.75
logP4.0973
PSA154.9
MR88.4198
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-68.16622
PM7_Total_Energy_ev-4187.04825
PM7_Electronic_Energy_ev-29036.30094
PM7_Dipole_Debye8.29231
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.48
PM7_LUMO_Energy_ev-1.253
PM7_COSMO_Area_square_ang343.14
PM7_COSMO_Volue_cubic_ang380.7
PM7_Electron_Affinity_ev1.253
PM7_Ionization_Energy_ev9.48
PM7_Energy_Gap_ev8.227
PM7_Global_Hardness_ev4.1135
PM7_Global_Softness_ev0.24310198128114743
PM7_Chemical_Potential_ev-5.3665
PM7_Electronigativity_ev5.3665
PM7_Back_Donation_Energy_ev-1.028375
PM7_Electrophilicity_ev3.5005861492646164
OPENEYE_Name1-methyl-2-(4-sulfamoylphenyl)benzimidazole-5-sulfonamide
SMILESc1cc(ccc1c2nc3cc(ccc3n2C)S(=O)(=O)N)S(=O)(=O)N
Canonical_SMILESCn1c(nc2c1ccc(c2)S(=O)(=O)N)c1ccc(cc1)S(=O)(=O)N
InChI1/C14H14N4O4S2/c1-18-13-7-6-11(24(16,21)22)8-12(13)17-14(18)9-2-4-10(5-3-9)23(15,19)20/h2-8H,1H3,(H2,15,19,20)(H2,16,21,22)/f/h15-16H2
InChI_3D1S/C14H14N4O4S2/c1-18-13-7-6-11(24(16,21)22)8-12(13)17-14(18)9-2-4-10(5-3-9)23(15,19)20/h2-8H,1H3,(H2,15,19,20)(H2,16,21,22)
AuxInfo1/1/N:14,1,2,4,5,6,3,7,8,11,12,9,10,13,17,18,15,16,19,20,21,22,23,24/E:(2,3)(4,5)(19,20)(21,22)/F:m/E:m/CRV:23.6,24.6/rA:38nCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8;;s9d13;s10s13s14;;;;;;;s11s17d19d20;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;s17;s18;s18;/rC:4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;8.2962,-.5033,0;-1.7306,-2.0082,0;7.2961,.4966,0;7.2963,-1.5034,0;-1.3665,-.6417,0;-.3641,-2.3723,0;7.2962,-.5034,0;-.8653,-1.507,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.5462,-.0703,0;8.5462,-.9363,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;
DuplicatesCHEMBL5199602
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199602.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199602.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199602.sdf