CompChem-Database: details for selected entry

DB03598_p7 (3880)

FormulaC18H22N3O6S3
MW472.57
InChIKeyXSUAVPPTKHUTDX-WOPGXIDONA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms52
Number_Heavy_Atoms30
Number_Rings4
Number_Bonds55
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations0
XLogP30
XLogP1.15
logP4.3651
PSA165.44
MR120.705
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol0.55845
PM7_Total_Energy_ev-5360.22646
PM7_Electronic_Energy_ev-46128.87614
PM7_Dipole_Debye16.4376
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.517
PM7_LUMO_Energy_ev-4.344
PM7_COSMO_Area_square_ang405.85
PM7_COSMO_Volue_cubic_ang505.94
PM7_Electron_Affinity_ev4.344
PM7_Ionization_Energy_ev11.517
PM7_Energy_Gap_ev7.173
PM7_Global_Hardness_ev3.5865
PM7_Global_Softness_ev0.27882336539802033
PM7_Chemical_Potential_ev-7.9305
PM7_Electronigativity_ev7.9305
PM7_Back_Donation_Energy_ev-0.896625
PM7_Electrophilicity_ev8.767995294855709
OPENEYE_Name2-(3-methoxyphenyl)-3-(morpholin-4-ium-4-ylmethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide
SMILESc1cc(cc(c1)OC)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)C[NH+]4CCOCC4
Canonical_SMILESCOc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)C[NH+]1CCOCC1
InChI1/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)/p+1/fC18H22N3O6S3/h20H,19H2/q+1
InChI_3D1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)/p+1
AuxInfo1/1/N:17,1,2,3,13,14,15,16,11,4,5,18,6,7,12,8,10,9,21,20,19,24,25,22,23,27,26,28,30,29/E:(5,6)(7,8)(22,23)(24,25)/F:m/E:m/CRV:29.6,30.6/rA:52nCCCCCCCCCCCCCCCCCCNN+NOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;s6;d11;;;s13;s14;;s12;s7s12;s13s14s18;;;;;;s15s16;s8s17;s9s10;s9s19d22d23;s10s21d24d25;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s21;s21;s20;/rC:-3.2531,1.8688,0;-2.3834,1.3751,0;-3.2575,2.874,0;2.6938,-.3126,0;-1.5225,2.8816,0;1.736,-.0013,0;-1.5181,1.8764,0;-2.3922,3.3855,0;1.736,1.0058,0;3.2858,.5022,0;.868,-.4979,0;;-3.3649,-1.5496,0;-1.7343,-2.1423,0;-3.7083,-2.4943,0;-2.0777,-3.087,0;-3.2647,4.8817,0;-.8653,-.5012,0;0,1.0058,0;-2.3796,-1.3783,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-3.0664,-3.2678,0;-2.3965,4.3855,0;2.6938,1.3168,0;.868,1.5137,0;4.2858,.5023,0;-3.6846,1.6163,0;-2.3812,.8751,0;-3.6923,3.1208,0;2.8483,-.7881,0;-1.0898,3.1322,0;.8677,-.9979,0;-3.3642,-1.0496,0;-3.8573,-1.4625,0;-1.3009,-2.3917,0;-1.4138,-1.7585,0;-4.1409,-2.2436,0;-4.031,-2.8762,0;-2.0755,-3.587,0;-1.5851,-3.1726,0;-3.5128,4.4476,0;-3.6988,5.1298,0;-3.0166,5.3158,0;-1.1159,-.0686,0;-.6147,-.9339,0;3.8527,1.7522,0;4.7187,1.7523,0;-2.5504,-.9084,0;
DuplicatesDB03598_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03598_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03598_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03598_p7.sdf