CHEMBL5199604_p0_t0 (2542588) |
Formula | C19H20F3N5O5S |
MW | 487.46 |
InChIKey | YMKIZGRTZDPCIE-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 33 |
Number_Rings | 4 |
Number_Bonds | 57 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 10 |
HB_Donor | 0 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.77 |
logP | 1.9197 |
PSA | 143.88 |
MR | 124.411 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -189.81664 |
PM7_Total_Energy_ev | -6581.25927 |
PM7_Electronic_Energy_ev | -50239.27933 |
PM7_Dipole_Debye | 7.05457 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.406 |
PM7_LUMO_Energy_ev | -2.072 |
PM7_COSMO_Area_square_ang | 441.52 |
PM7_COSMO_Volue_cubic_ang | 506.51 |
PM7_Electron_Affinity_ev | 2.072 |
PM7_Ionization_Energy_ev | 9.406 |
PM7_Energy_Gap_ev | 7.334 |
PM7_Global_Hardness_ev | 3.667 |
PM7_Global_Softness_ev | 0.2727024815925825 |
PM7_Chemical_Potential_ev | -5.739 |
PM7_Electronigativity_ev | 5.739 |
PM7_Back_Donation_Energy_ev | -0.91675 |
PM7_Electrophilicity_ev | 4.4908809653667845 |
OPENEYE_Name | 2-[4-(2-morpholino-2-oxo-ethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one |
SMILES | c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)CC(=O)N4CCOCC4 |
Canonical_SMILES | O=C(N1CCOCC1)CN1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O |
InChI | 1/C19H20F3N5O5S/c20-19(21,22)12-9-13-16(14(10-12)27(30)31)33-18(23-17(13)29)26-3-1-24(2-4-26)11-15(28)25-5-7-32-8-6-25/h9-10H,1-8,11H2 |
InChI_3D | 1S/C19H21F3N5O5S/c20-19(21,22)12-9-13-16(14(10-12)27(30)31)33-18(23-17(13)29)26-3-1-24(2-4-26)11-15(28)25-5-7-32-8-6-25/h9-10H,1-8,11H2,(H,30,31) |
AuxInfo | 1/0/N:12,13,10,11,14,15,16,17,1,2,18,4,3,5,9,6,7,8,19,30,31,32,20,23,22,21,24,27,26,25,28,29,33/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(30,31)/CRV:27.5/rA:53nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;s10;s11;;;s14;s15;s9;s4;s7d8;s8s10s11;s9s14s15;s12s13s18;s5;s24;d7;d9;d24;s16s17;s19;s19;s19;s6s8;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8117,3.5144,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.9437,5.0116,0;8.6787,5.0121,0;6.9434,6.0168,0;8.6784,6.0173,0;6.9458,3.0141,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;7.8114,4.5144,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.6779,3.0146,0;1.7339,3.0135,0;7.8107,6.5248,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;6.7738,4.5414,0;6.4512,5.0978,0;9.1712,5.0986,0;8.849,4.542,0;6.4512,5.9288,0;6.7704,6.4859,0;8.8511,6.4865,0;9.1707,5.9297,0;7.1959,2.5811,0;6.6957,3.447,0; |
Duplicates | CHEMBL5199604_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t0.sdf |