CompChem-Database: details for selected entry

DB11843 (9563)

FormulaC18H20N2O4S2
MW392.49
InChIKeyTTYKUKSFWHEBLI-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms46
Number_Heavy_Atoms26
Number_Rings3
Number_Bonds48
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers2
ONatoms6
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.47
logP4.23248
PSA125.04
MR100.541
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-75.04349
PM7_Total_Energy_ev-4386.41272
PM7_Electronic_Energy_ev-34605.89428
PM7_Dipole_Debye2.64536
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.517
PM7_LUMO_Energy_ev-1.578
PM7_COSMO_Area_square_ang372.8
PM7_COSMO_Volue_cubic_ang451.08
PM7_Electron_Affinity_ev1.578
PM7_Ionization_Energy_ev9.517
PM7_Energy_Gap_ev7.939
PM7_Global_Hardness_ev3.9695
PM7_Global_Softness_ev0.25192089683839275
PM7_Chemical_Potential_ev-5.5475
PM7_Electronigativity_ev5.5475
PM7_Back_Donation_Energy_ev-0.992375
PM7_Electrophilicity_ev3.876402097241466
OPENEYE_Name~{N}-[(3~{S},4~{S})-4-[4-(5-cyano-2-thienyl)phenoxy]tetrahydrofuran-3-yl]propane-2-sulfonamide
SMILESC(#N)c1ccc(s1)c2ccc(cc2)OC3COCC3NS(=O)(=O)C(C)C
Canonical_SMILESCC(S(=O)(=O)N[C@H]1COC[C@H]1Oc1ccc(cc1)c1ccc(s1)C#N)C
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesDB11843
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