CompChem-Database: details for selected entry

CHEMBL100477 (495)

FormulaC8H12N2O4S2
MW264.31
InChIKeyPTGFWMXRUBFXQP-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms28
Number_Heavy_Atoms16
Number_Rings1
Number_Bonds28
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms6
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP0.49
logP2.3238
PSA100.31
MR59.0047
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-117.04044
PM7_Total_Energy_ev-3050.87675
PM7_Electronic_Energy_ev-18661.33327
PM7_Dipole_Debye1.37795
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.216
PM7_LUMO_Energy_ev-0.464
PM7_COSMO_Area_square_ang248.93
PM7_COSMO_Volue_cubic_ang278.71
PM7_Electron_Affinity_ev0.464
PM7_Ionization_Energy_ev9.216
PM7_Energy_Gap_ev8.752
PM7_Global_Hardness_ev4.376
PM7_Global_Softness_ev0.22851919561243145
PM7_Chemical_Potential_ev-4.84
PM7_Electronigativity_ev4.84
PM7_Back_Donation_Energy_ev-1.094
PM7_Electrophilicity_ev2.676599634369287
OPENEYE_Name~{N}'-methyl-~{N}'-methylsulfonyl-benzenesulfonohydrazide
SMILESc1ccc(cc1)S(=O)(=O)NN(C)S(=O)(=O)C
Canonical_SMILESCN(S(=O)(=O)C)NS(=O)(=O)c1ccccc1
InChI1/C8H12N2O4S2/c1-10(15(2,11)12)9-16(13,14)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChI_3D1S/C8H12N2O4S2/c1-10(15(2,11)12)9-16(13,14)8-6-4-3-5-7-8/h3-7,9H,1-2H3
AuxInfo1/0/N:7,8,1,2,3,4,5,6,9,10,13,14,11,12,16,15/E:(4,5)(6,7)(11,12)(13,14)/CRV:15.6,16.6/rA:28cCCCCCCCCNNOOOOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7s9;;;;;s6s9d11d12;s8s10d13d14;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-.866,6.5104,0;0,4.0104,0;-.866,4.5104,0;-1,3.0104,0;1,3.0104,0;.134,5.5104,0;-1.866,5.5104,0;0,3.0104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-2.1651,3.7604,0;-1.366,6.5104,0;-.366,6.5104,0;-.866,7.0104,0;.433,4.2604,0;
DuplicatesCHEMBL100477
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100477.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100477.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100477.sdf