CHEMBL5199881 (2542876) |
Formula | C14H10F2N4O |
MW | 288.26 |
InChIKey | LPVCLPRMEPSCKW-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 31 |
Number_Heavy_Atoms | 21 |
Number_Rings | 3 |
Number_Bonds | 33 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.32 |
logP | 2.873 |
PSA | 76.7 |
MR | 72.1096 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -10.21928 |
PM7_Total_Energy_ev | -3823.66753 |
PM7_Electronic_Energy_ev | -23538.50366 |
PM7_Dipole_Debye | 3.67691 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.063 |
PM7_LUMO_Energy_ev | -1.122 |
PM7_COSMO_Area_square_ang | 286.26 |
PM7_COSMO_Volue_cubic_ang | 310.6 |
PM7_Electron_Affinity_ev | 1.122 |
PM7_Ionization_Energy_ev | 9.063 |
PM7_Energy_Gap_ev | 7.941 |
PM7_Global_Hardness_ev | 3.9705 |
PM7_Global_Softness_ev | 0.2518574486840448 |
PM7_Chemical_Potential_ev | -5.0925 |
PM7_Electronigativity_ev | 5.0925 |
PM7_Back_Donation_Energy_ev | -0.992625 |
PM7_Electrophilicity_ev | 3.2657796562145824 |
OPENEYE_Name | [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-(1~{H}-pyrrol-2-yl)methanone |
SMILES | c1cc([nH]c1)C(=O)c2cnn(c2N)c3ccc(cc3F)F |
Canonical_SMILES | Fc1ccc(c(c1)F)n1ncc(c1N)C(=O)c1ccc[nH]1 |
InChI | 1/C14H10F2N4O/c15-8-3-4-12(10(16)6-8)20-14(17)9(7-19-20)13(21)11-2-1-5-18-11/h1-7,18H,17H2 |
InChI_3D | 1S/C14H10F2N4O/c15-8-3-4-12(10(16)6-8)20-14(17)9(7-19-20)13(21)11-2-1-5-18-11/h1-7,18H,17H2 |
AuxInfo | 1/0/N:1,4,3,2,7,5,6,10,8,11,12,9,14,13,20,21,18,16,15,17,19/rA:31nCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHH/rB:;d2;s1;;;d1;s6;s2;s3d5;s5d9;d4;d8;s8s12;d6;s7s12;s9s13s15;s13;d14;s10;s11;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;/rC:;6.0716,.6357,0;7.066,.5299,0;1.0015,0,0;6.8874,-1.196,0;2.9024,-.4051,0;-.3065,.9518,0;3.007,.5893,0;5.4821,-.1785,0;7.4769,-.3818,0;5.887,-1.0985,0;1.3133,.9518,0;3.9872,.7949,0;2.2648,1.2595,0;3.8138,-.8177,0;.5008,1.5426,0;4.4877,-.0727,0;4.3953,1.7078,0;2.4741,2.2373,0;8.4717,-.4833,0;5.3005,-1.9085,0;-.2944,-.4041,0;5.8681,1.0924,0;7.3592,.9349,0;1.2949,-.4049,0;7.0929,-1.6518,0;2.4686,-.6538,0;-.7821,1.1061,0;.5,2.0426,0;4.102,2.1128,0;4.8926,1.7593,0; |
Duplicates | CHEMBL5199881 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199881.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199881.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199881.sdf |