CHEMBL100083 (84) |
Formula | C8H12N2O4S2 |
MW | 264.31 |
InChIKey | ITCWPBWTLSXLEZ-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 28 |
Number_Heavy_Atoms | 16 |
Number_Rings | 1 |
Number_Bonds | 28 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.49 |
logP | 2.3238 |
PSA | 100.31 |
MR | 59.0047 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -118.64308 |
PM7_Total_Energy_ev | -3050.93397 |
PM7_Electronic_Energy_ev | -18716.43897 |
PM7_Dipole_Debye | 2.72402 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.224 |
PM7_LUMO_Energy_ev | -0.574 |
PM7_COSMO_Area_square_ang | 247.34 |
PM7_COSMO_Volue_cubic_ang | 278.51 |
PM7_Electron_Affinity_ev | 0.574 |
PM7_Ionization_Energy_ev | 9.224 |
PM7_Energy_Gap_ev | 8.65 |
PM7_Global_Hardness_ev | 4.325 |
PM7_Global_Softness_ev | 0.23121387283236994 |
PM7_Chemical_Potential_ev | -4.899 |
PM7_Electronigativity_ev | 4.899 |
PM7_Back_Donation_Energy_ev | -1.08125 |
PM7_Electrophilicity_ev | 2.774589710982659 |
OPENEYE_Name | ~{N}-methyl-~{N}'-methylsulfonyl-benzenesulfonohydrazide |
SMILES | c1ccc(cc1)S(=O)(=O)N(C)NS(=O)(=O)C |
Canonical_SMILES | CN(S(=O)(=O)c1ccccc1)NS(=O)(=O)C |
InChI | 1/C8H12N2O4S2/c1-10(9-15(2,11)12)16(13,14)8-6-4-3-5-7-8/h3-7,9H,1-2H3 |
InChI_3D | 1S/C8H12N2O4S2/c1-10(9-15(2,11)12)16(13,14)8-6-4-3-5-7-8/h3-7,9H,1-2H3 |
AuxInfo | 1/0/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;;;;;s6s10d11d12;s8s9d13d14;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;-.866,4.5104,0;2.5981,3.5104,0;.866,4.5104,0;0,4.0104,0;1,3.0104,0;-1,3.0104,0;2.232,4.8764,0;1.2321,3.1444,0;0,3.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;2.3481,3.0774,0;2.8481,3.9434,0;3.0311,3.2604,0;.866,5.0104,0; |
Duplicates | CHEMBL100083 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100083.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100083.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100083.sdf |