CHEMBL5199968_p0 (2542963) |
Formula | C23H17F3N2O4S |
MW | 474.46 |
InChIKey | DNDDPXNDELFXBM-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 33 |
Number_Rings | 4 |
Number_Bonds | 53 |
Rotat_Bonds | 5 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.61 |
logP | 4.6544 |
PSA | 108.41 |
MR | 124.151 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -215.16277 |
PM7_Total_Energy_ev | -6181.46284 |
PM7_Electronic_Energy_ev | -46231.91823 |
PM7_Dipole_Debye | 7.29744 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.39 |
PM7_LUMO_Energy_ev | -1.645 |
PM7_COSMO_Area_square_ang | 438.53 |
PM7_COSMO_Volue_cubic_ang | 508.83 |
PM7_Electron_Affinity_ev | 1.645 |
PM7_Ionization_Energy_ev | 9.39 |
PM7_Energy_Gap_ev | 7.745 |
PM7_Global_Hardness_ev | 3.8725 |
PM7_Global_Softness_ev | 0.2582311168495804 |
PM7_Chemical_Potential_ev | -5.5175 |
PM7_Electronigativity_ev | 5.5175 |
PM7_Back_Donation_Energy_ev | -0.968125 |
PM7_Electrophilicity_ev | 3.9306399289864427 |
OPENEYE_Name | (2~{E},5~{Z})-3-(2-hydroxyethyl)-2-(4-methyl-2-oxo-chromen-7-yl)imino-5-[[4-(trifluoromethyl)phenyl]methylene]thiazolidin-4-one |
SMILES | c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4ccc(cc4)C(F)(F)F)S3)CCO |
Canonical_SMILES | OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2ccc(cc2)C(F)(F)F)/C1=O |
InChI | 1/C23H17F3N2O4S/c1-13-10-20(30)32-18-12-16(6-7-17(13)18)27-22-28(8-9-29)21(31)19(33-22)11-14-2-4-15(5-3-14)23(24,25)26/h2-7,10-12,29H,8-9H2,1H3 |
InChI_3D | 1S/C23H17F3N2O4S/c1-13-10-20(30)32-18-12-16(6-7-17(13)18)27-22-28(8-9-29)21(31)19(33-22)11-14-2-4-15(5-3-14)23(24,25)26/h2-7,10-12,29H,8-9H2,1H3/b19-11-,27-22+ |
AuxInfo | 1/0/N:20,2,3,4,5,6,1,21,22,13,19,7,14,9,10,11,8,12,15,17,16,18,23,30,31,32,24,25,29,27,26,28,33/E:(2,3)(4,5)(24,25,26)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;;s8d13;;s15;s13;;s9w15;s14;;s21;s10;s11w18;s16s18s21;d16;d17;s12s17;s22;s23;s23;s23;s15s18;s1;s2;s3;s4;s5;s6;s7;s13;s19;s20;s20;s20;s21;s21;s22;s22;s29;/rC:1.9345,3.8877,0;-2.4181,2.5445,0;-.7211,2.9059,0;-2.6274,3.5277,0;-.9305,3.8891,0;1.7253,2.9092,0;3.4317,2.5442,0;2.8838,4.2021,0;-1.466,2.2386,0;-1.8847,4.2049,0;2.4738,2.2375,0;3.6342,3.5306,0;4.0442,5.4988,0;3.089,5.1823,0;-.3065,.9519,0;;4.7946,4.8272,0;1.3131,.9519,0;-1.2577,1.2606,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;-2.093,5.183,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;5.7444,5.14,0;4.5898,3.8391,0;2.762,-2.4291,0;-3.0711,4.9747,0;-1.1149,5.3913,0;-2.3013,6.1611,0;.5007,1.5426,0;1.5622,4.2215,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.1035,3.6806,0;-.5581,4.2227,0;1.2498,2.7546,0;3.8037,2.2101,0;4.1461,5.9883,0;-1.6291,.9258,0;2.6758,6.2212,0;1.9699,6.1811,0;2.01,5.4751,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.2593,-2.3774,0; |
Duplicates | CHEMBL5199968_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199968_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199968_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199968_p0.sdf |