CompChem-Database: details for selected entry

DB15882 (12637)

FormulaC10H11N3O2S2
MW269.34
InChIKeyKJVQYDYPDFFJMP-NDKGDYFDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms28
Number_Heavy_Atoms17
Number_Rings2
Number_Bonds29
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers0
ONatoms5
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.22
logP3.5695
PSA121.7
MR68.5981
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-14.81648
PM7_Total_Energy_ev-2878.79923
PM7_Electronic_Energy_ev-18342.82118
PM7_Dipole_Debye8.53968
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.007
PM7_LUMO_Energy_ev-1.017
PM7_COSMO_Area_square_ang255.53
PM7_COSMO_Volue_cubic_ang294.48
PM7_Electron_Affinity_ev1.017
PM7_Ionization_Energy_ev9.007
PM7_Energy_Gap_ev7.99
PM7_Global_Hardness_ev3.995
PM7_Global_Softness_ev0.2503128911138924
PM7_Chemical_Potential_ev-5.012
PM7_Electronigativity_ev5.012
PM7_Back_Donation_Energy_ev-0.99875
PM7_Electrophilicity_ev3.143947934918648
OPENEYE_Name4-amino-~{N}-(4-methylthiazol-2-yl)benzenesulfonamide
SMILESc1cc(ccc1N)S(=O)(=O)Nc2nc(cs2)C
Canonical_SMILESNc1ccc(cc1)S(=O)(=O)Nc1scc(n1)C
InChI1/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/f/h13H
InChI_3D1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
AuxInfo1/1/N:10,1,2,3,4,5,8,6,7,9,12,11,13,14,15,16,17/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:17.6/rA:28nCCCCCCCCCCNNNOOSSHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s8;s8d9;s6;s9;;;s5s9;s7s13d14d15;s1;s2;s3;s4;s5;s10;s10;s10;s12;s12;s13;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;-.3065,.9519,0;3.1036,5.1813,0;2.683,3.2154,0;;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;2.9417,6.4942,0;3.7885,6.3131,0;2.6357,.9246,0;
DuplicatesDB15882
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15882.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15882.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15882.sdf