CompChem-Database: details for selected entry

ChEBI195017 (108218)

FormulaC11H17NO2S
MW227.32
InChIKeyAOJBACHWNDMRQP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms32
Number_Heavy_Atoms15
Number_Rings1
Number_Bonds32
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms3
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP2.48
logP3.1063
PSA45.76
MR61.819
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-72.00665
PM7_Total_Energy_ev-2534.21726
PM7_Electronic_Energy_ev-16308.54589
PM7_Dipole_Debye6.74571
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.273
PM7_LUMO_Energy_ev-0.391
PM7_COSMO_Area_square_ang252.52
PM7_COSMO_Volue_cubic_ang280.08
PM7_Electron_Affinity_ev0.391
PM7_Ionization_Energy_ev9.273
PM7_Energy_Gap_ev8.882
PM7_Global_Hardness_ev4.441
PM7_Global_Softness_ev0.22517451024544022
PM7_Chemical_Potential_ev-4.832
PM7_Electronigativity_ev4.832
PM7_Back_Donation_Energy_ev-1.11025
PM7_Electrophilicity_ev2.6287124521504164
OPENEYE_Name~{N},~{N}-diethyl-4-methyl-benzenesulfonamide
SMILESc1cc(ccc1C)S(=O)(=O)N(CC)CC
Canonical_SMILESCCN(S(=O)(=O)c1ccc(cc1)C)CC
InChI1/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
InChI_3D1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
AuxInfo1/0/N:8,9,7,10,11,1,2,3,4,5,6,12,13,14,15/E:(1,2)(4,5)(6,7)(8,9)(13,14)/CRV:15.6/rA:32nCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10s11;;;s6s12d13d14;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,5.0104,0;-1.7321,5.0104,0;.866,4.5104,0;-.866,4.5104,0;0,4.0104,0;1,3.0104,0;-1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9821,4.5774,0;1.4821,5.4434,0;2.1651,5.2604,0;-1.9821,4.5774,0;-2.1651,5.2604,0;-1.4821,5.4434,0;.616,4.9434,0;1.116,4.0774,0;-.616,4.9434,0;-1.116,4.0774,0;
DuplicatesChEBI195017
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195017.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195017.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195017.sdf