CHEMBL5199823 (2542821) |
Formula | C20H13FN4O2 |
MW | 360.35 |
InChIKey | DYENPVXXXRSUPX-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 27 |
Number_Rings | 5 |
Number_Bonds | 44 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 0 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.56 |
logP | 3.4916 |
PSA | 65.33 |
MR | 98.162 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 27.53889 |
PM7_Total_Energy_ev | -4430.53512 |
PM7_Electronic_Energy_ev | -31883.36739 |
PM7_Dipole_Debye | 4.22451 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.378 |
PM7_LUMO_Energy_ev | -1.096 |
PM7_COSMO_Area_square_ang | 355.65 |
PM7_COSMO_Volue_cubic_ang | 397.71 |
PM7_Electron_Affinity_ev | 1.096 |
PM7_Ionization_Energy_ev | 9.378 |
PM7_Energy_Gap_ev | 8.282 |
PM7_Global_Hardness_ev | 4.141 |
PM7_Global_Softness_ev | 0.24148756339048538 |
PM7_Chemical_Potential_ev | -5.237 |
PM7_Electronigativity_ev | 5.237 |
PM7_Back_Donation_Energy_ev | -1.03525 |
PM7_Electrophilicity_ev | 3.311539362472833 |
OPENEYE_Name | 3-[(4-fluorophenyl)methyl]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-benzoxazol-2-one |
SMILES | c1cc2c(cc1c3ccc4ncnn4c3)oc(=O)n2Cc5ccc(cc5)F |
Canonical_SMILES | Fc1ccc(cc1)Cn1c(=O)oc2c1ccc(c2)c1ccc2n(c1)ncn2 |
InChI | 1/C20H13FN4O2/c21-16-5-1-13(2-6-16)10-24-17-7-3-14(9-18(17)27-20(24)26)15-4-8-19-22-12-23-25(19)11-15/h1-9,11-12H,10H2 |
InChI_3D | 1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)10-24-17-7-3-14(9-18(17)27-20(24)26)15-4-8-19-22-12-23-25(19)11-15/h1-9,11-12H,10H2 |
AuxInfo | 1/0/N:2,3,1,16,5,6,4,15,7,20,17,8,10,9,18,13,11,12,14,19,27,21,22,24,23,25,26/E:(1,2)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;;s14;d15;;s9s16d17;;s10;s8d14;d8;s14s17s22;s11s19s20;d19;s12s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s20;s20;/rC:;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;.868,1.5138,0;-2.9493,4.0945,0;0,1.0058,0;3.3117,-2.2146,0;1.736,-.0012,0;1.736,1.0058,0;3.9329,-4.1267,0;-2.6081,2.5011,0;-2.6124,1.4954,0;-1.7378,.999,0;-.8719,2.5039,0;-.8675,1.5032,0;3.2858,.5023,0;3.0028,-1.2636,0;-3.3574,3.1739,0;-1.9475,3.9908,0;-1.7367,3.006,0;2.6938,-.3125,0;4.2858,.5024,0;2.6938,1.3169,0;4.2419,-5.0777,0;-.4327,-.2506,0;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;.868,2.0138,0;-3.2,4.5271,0;-3.045,1.2447,0;-1.7355,.499,0;-.4391,2.7543,0;2.5272,-1.4181,0;3.4783,-1.1091,0; |
Duplicates | CHEMBL5199823 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199823.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199823.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199823.sdf |