CHEMBL100449 (466) |
Formula | C16H14FN5O2 |
MW | 327.32 |
InChIKey | UWMHBGRYDVPKHJ-LILDFLRNNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 38 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 40 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.02 |
logP | 1.33868 |
PSA | 92.3 |
MR | 86.2217 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 28.9654 |
PM7_Total_Energy_ev | -4138.0839 |
PM7_Electronic_Energy_ev | -27556.78006 |
PM7_Dipole_Debye | 5.20943 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.646 |
PM7_LUMO_Energy_ev | -1.723 |
PM7_COSMO_Area_square_ang | 346.42 |
PM7_COSMO_Volue_cubic_ang | 374.08 |
PM7_Electron_Affinity_ev | 1.723 |
PM7_Ionization_Energy_ev | 9.646 |
PM7_Energy_Gap_ev | 7.923 |
PM7_Global_Hardness_ev | 3.9615 |
PM7_Global_Softness_ev | 0.25242963523917705 |
PM7_Chemical_Potential_ev | -5.6845 |
PM7_Electronigativity_ev | 5.6845 |
PM7_Back_Donation_Energy_ev | -0.990375 |
PM7_Electrophilicity_ev | 4.078447589296983 |
OPENEYE_Name | ~{N}-[[(5~{R})-3-[4-(4-cyanopyrazol-1-yl)-3-fluoro-phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide |
SMILES | C(#N)c1cnn(c1)c2ccc(cc2F)C3=NOC(C3)CNC(=O)C |
Canonical_SMILES | N#Cc1cnn(c1)c1ccc(cc1F)C1=NO[C@H](C1)CNC(=O)C |
InChI | 1/C16H14FN5O2/c1-10(23)19-8-13-5-15(21-24-13)12-2-3-16(14(17)4-12)22-9-11(6-18)7-20-22/h2-4,7,9,13H,5,8H2,1H3,(H,19,23)/f/h19H |
InChI_3D | 1S/C16H14FN5O2/c1-10(23)19-8-13-5-15(21-24-13)12-2-3-16(14(17)4-12)22-9-11(6-18)7-20-22/h2-4,7,9,13H,5,8H2,1H3,(H,19,23)/t13-/m1/s1 |
AuxInfo | 1/1/N:15,2,3,4,13,1,5,16,6,12,7,8,14,10,11,9,24,17,21,18,19,20,22,23/F:m/rA:38cCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHH/rB:;d2;;;;s1s5d6;s2d4;s3;s4d9;s8;;s11;s13;s12;s14;t1;d5;d11;s6s9s18;s12s16;d12;s14s19;s10;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s21;/rC:-.5888,-.8082,0;3.4238,2.5508,0;2.4723,2.243,0;3.9624,.9014,0;-.3065,.9518,0;1.0015,0,0;;4.1699,1.8849,0;2.2648,1.2595,0;3.0088,.5837,0;5.12,2.1968,0;9.4157,4.6918,0;5.4255,3.1506,0;6.4254,3.1522,0;8.7424,5.4312,0;8.1351,3.5256,0;-1.1777,-1.6165,0;.5008,1.5426,0;5.9314,1.6096,0;1.3133,.9518,0;9.1121,3.7391,0;10.3927,4.9053,0;6.7418,2.2031,0;2.8024,-.3948,0;3.527,3.04,0;2.1007,2.5776,0;4.3355,.5685,0;-.7821,1.1061,0;1.2949,-.4049,0;4.9361,3.2529,0;5.4765,3.648,0;6.3714,3.6492,0;9.1121,5.7679,0;8.3727,5.0946,0;8.4058,5.8009,0;8.0284,4.0141,0;8.2418,3.0372,0;9.4487,3.3694,0; |
Duplicates | CHEMBL100449 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100449.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100449.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100449.sdf |