DB11843 (9563) |
Formula | C18H20N2O4S2 |
MW | 392.49 |
InChIKey | TTYKUKSFWHEBLI-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 48 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.47 |
logP | 4.23248 |
PSA | 125.04 |
MR | 100.541 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -75.04349 |
PM7_Total_Energy_ev | -4386.41272 |
PM7_Electronic_Energy_ev | -34605.89428 |
PM7_Dipole_Debye | 2.64536 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.517 |
PM7_LUMO_Energy_ev | -1.578 |
PM7_COSMO_Area_square_ang | 372.8 |
PM7_COSMO_Volue_cubic_ang | 451.08 |
PM7_Electron_Affinity_ev | 1.578 |
PM7_Ionization_Energy_ev | 9.517 |
PM7_Energy_Gap_ev | 7.939 |
PM7_Global_Hardness_ev | 3.9695 |
PM7_Global_Softness_ev | 0.25192089683839275 |
PM7_Chemical_Potential_ev | -5.5475 |
PM7_Electronigativity_ev | 5.5475 |
PM7_Back_Donation_Energy_ev | -0.992375 |
PM7_Electrophilicity_ev | 3.876402097241466 |
OPENEYE_Name | ~{N}-[(3~{S},4~{S})-4-[4-(5-cyano-2-thienyl)phenoxy]tetrahydrofuran-3-yl]propane-2-sulfonamide |
SMILES | C(#N)c1ccc(s1)c2ccc(cc2)OC3COCC3NS(=O)(=O)C(C)C |
Canonical_SMILES | CC(S(=O)(=O)N[C@H]1COC[C@H]1Oc1ccc(cc1)c1ccc(s1)C#N)C |
InChI | 1/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3 |
InChI_3D | 1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1 |
AuxInfo | 1/0/N:16,17,3,4,5,6,2,7,1,12,13,18,9,10,8,14,15,11,19,20,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(21,22)/CRV:26.6/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;s2;s1d2;s3d4;s5d6;d7s9;;;s12;s13s14;;;s16s17;t1;s14;;;s12s13;s10s15;s8s11;s18s20d21d22;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s20;/rC:-1.2577,1.2604,0;;3.0051,.5871,0;2.4712,2.238,0;3.9615,.8964,0;3.4277,2.5473,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;8.1223,1.243,0;7.1742,2.5563,0;7.1712,.9343,0;6.585,1.7463,0;4.6495,-1.9353,0;6.6495,-1.9396,0;5.6495,-1.9374,0;-2.2089,1.5691,0;5.6538,.0626,0;4.6517,-.9353,0;6.6517,-.9396,0;8.1288,2.2433,0;5.8428,2.4165,0;.5008,1.5426,0;5.6517,-.9374,0;-.2944,-.4041,0;2.8997,.0984,0;2.0996,2.5725,0;4.3316,.5602,0;3.5309,3.0365,0;1.2949,-.4049,0;8.2251,.7536,0;8.6198,1.293,0;7.3784,3.0126,0;6.7415,2.8068,0;7.374,.4773,0;6.2127,1.4126,0;4.6485,-2.4353,0;4.6506,-1.4353,0;4.1495,-1.9342,0;6.6484,-2.4396,0;6.6506,-1.4396,0;7.1495,-1.9406,0;5.6484,-2.4374,0;5.2213,.3135,0; |
Duplicates | DB11843 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11843.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11843.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11843.sdf |