CompChem-Database: details for selected entry

CHEMBL5199604_p0_t1 (2542589)

FormulaC19H21F3N5O5S
MW488.47
InChIKeyYMKIZGRTZDPCIE-OOOSVZQTNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms54
Number_Heavy_Atoms33
Number_Rings4
Number_Bonds57
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms10
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations0
XLogP30
XLogP0.84
logP2.2425
PSA141.24
MR126.954
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-47.53922
PM7_Total_Energy_ev-6588.37744
PM7_Electronic_Energy_ev-51140.66879
PM7_Dipole_Debye19.04199
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.432
PM7_LUMO_Energy_ev-4.443
PM7_COSMO_Area_square_ang443.32
PM7_COSMO_Volue_cubic_ang513.24
PM7_Electron_Affinity_ev4.443
PM7_Ionization_Energy_ev12.432
PM7_Energy_Gap_ev7.989
PM7_Global_Hardness_ev3.9945
PM7_Global_Softness_ev0.2503442233070472
PM7_Chemical_Potential_ev-8.4375
PM7_Electronigativity_ev8.4375
PM7_Back_Donation_Energy_ev-0.998625
PM7_Electrophilicity_ev8.911178651896357
OPENEYE_Name2-[4-(2-morpholino-2-oxo-ethyl)piperazin-4-ium-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESc1c2c(c(cc1C(F)(F)F)N(=O)=O)sc(nc2=O)N3CC[NH+](CC3)CC(=O)N4CCOCC4
Canonical_SMILESO=C(N1CCOCC1)C[NH+]1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O
InChI1/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/p+1/fC19H21F3N5O5S/h24H/q+1
InChI_3D1S/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/p+1
AuxInfo1/1/N:14,15,10,11,12,13,16,17,1,2,18,4,3,5,9,6,7,8,19,30,31,32,20,24,22,21,23,26,25,27,28,29,33/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(30,31)/F:m/E:m/CRV:27.5/rA:54nCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;;s10;s11;s12;s13;s9;s4;s7d8;s8s10s11;s9s12s13;s5;s14s15s18;d7;d9;d23;d23;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;s24;/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;7.0147,5.1001,0;4.3363,2.5082,0;5.2042,1.0061,0;5.3863,5.686,0;6.7129,6.8042,0;5.2066,3.011,0;6.0744,1.5089,0;4.7384,6.4545,0;6.065,7.5727,0;6.6748,4.1596,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.3702,5.8647,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.9991,5.2759,0;.0019,3.0135,0;1.7339,3.0135,0;5.0745,7.4018,0;-.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;5.5592,5.2168,0;4.9541,5.4346,0;7.0338,7.1876,0;7.146,6.5543,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;4.4186,6.0702,0;4.3039,6.7019,0;5.8948,8.0429,0;6.498,7.8229,0;7.145,3.9897,0;6.2046,4.3296,0;6.5722,2.4262,0;
DuplicatesCHEMBL5199604_p0_t1;CHEMBL5199604_p7_t0;CHEMBL5199604_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t1.sdf