ChEBI195017 (108218) |
Formula | C11H17NO2S |
MW | 227.32 |
InChIKey | AOJBACHWNDMRQP-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 15 |
Number_Rings | 1 |
Number_Bonds | 32 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.48 |
logP | 3.1063 |
PSA | 45.76 |
MR | 61.819 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -72.00665 |
PM7_Total_Energy_ev | -2534.21726 |
PM7_Electronic_Energy_ev | -16308.54589 |
PM7_Dipole_Debye | 6.74571 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.273 |
PM7_LUMO_Energy_ev | -0.391 |
PM7_COSMO_Area_square_ang | 252.52 |
PM7_COSMO_Volue_cubic_ang | 280.08 |
PM7_Electron_Affinity_ev | 0.391 |
PM7_Ionization_Energy_ev | 9.273 |
PM7_Energy_Gap_ev | 8.882 |
PM7_Global_Hardness_ev | 4.441 |
PM7_Global_Softness_ev | 0.22517451024544022 |
PM7_Chemical_Potential_ev | -4.832 |
PM7_Electronigativity_ev | 4.832 |
PM7_Back_Donation_Energy_ev | -1.11025 |
PM7_Electrophilicity_ev | 2.6287124521504164 |
OPENEYE_Name | ~{N},~{N}-diethyl-4-methyl-benzenesulfonamide |
SMILES | c1cc(ccc1C)S(=O)(=O)N(CC)CC |
Canonical_SMILES | CCN(S(=O)(=O)c1ccc(cc1)C)CC |
InChI | 1/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3 |
InChI_3D | 1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3 |
AuxInfo | 1/0/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; |
Duplicates | ChEBI195017 |
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 |