CHEMBL5199588_p7 (2542569) |
Formula | C12H14F3N4 |
MW | 271.27 |
InChIKey | XIACIKPTWMNVKD-IMYMHJQUNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 33 |
Number_Heavy_Atoms | 19 |
Number_Rings | 3 |
Number_Bonds | 35 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 3 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.81 |
logP | 2.829 |
PSA | 57.32 |
MR | 70.3878 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 94.64912 |
PM7_Total_Energy_ev | -3796.32144 |
PM7_Electronic_Energy_ev | -22711.78148 |
PM7_Dipole_Debye | 25.75329 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.941 |
PM7_LUMO_Energy_ev | -4.461 |
PM7_COSMO_Area_square_ang | 281.61 |
PM7_COSMO_Volue_cubic_ang | 299.57 |
PM7_Electron_Affinity_ev | 4.461 |
PM7_Ionization_Energy_ev | 10.941 |
PM7_Energy_Gap_ev | 6.48 |
PM7_Global_Hardness_ev | 3.24 |
PM7_Global_Softness_ev | 0.30864197530864196 |
PM7_Chemical_Potential_ev | -7.701 |
PM7_Electronigativity_ev | 7.701 |
PM7_Back_Donation_Energy_ev | -0.81 |
PM7_Electrophilicity_ev | 9.152068055555555 |
OPENEYE_Name | ~{N}-(azetidin-1-ium-3-ylmethyl)-6-(trifluoromethyl)-1~{H}-indazol-4-amine |
SMILES | c1c(cc(c2c1[nH]nc2)NCC3C[NH2+]C3)C(F)(F)F |
Canonical_SMILES | FC(c1cc(NCC2C[NH2+]C2)c2c(c1)[nH]nc2)(F)F |
InChI | 1/C12H13F3N4/c13-12(14,15)8-1-10(17-5-7-3-16-4-7)9-6-18-19-11(9)2-8/h1-2,6-7,16-17H,3-5H2,(H,18,19)/p+1/fC12H14F3N4/h16,19H/q+1 |
InChI_3D | 1S/C12H13F3N4/c13-12(14,15)8-1-10(17-5-7-3-16-4-7)9-6-18-19-11(9)2-8/h1-2,6-7,16-17H,3-5H2,(H,18,19)/p+1 |
AuxInfo | 1/1/N:2,1,8,9,11,3,10,5,4,7,6,12,17,18,19,15,16,13,14/E:(3,4)(13,14,15)/F:m/E:m/rA:33nCCCCCCCCCCCCNNN+NFFFHHHHHHHHHHHHHH/rB:;;s3;d1s2;s1d4;d2s4;;;s8s9;s10;s5;d3;s6s13;s8s9;s7s11;s12;s12;s12;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s14;s15;s16;s15;/rC:.868,1.5137,0;;2.6938,-.3126,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-2.3811,-3.371,0;-1.0154,-3.7378,0;-1.5149,-2.8716,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-1.8817,-4.2373,0;.8674,-1.4979,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;-2.6309,-2.9379,0;-2.8143,-3.6208,0;-.7657,-4.1709,0;-.5823,-3.488,0;-1.7647,-2.4384,0;-.2486,-1.5643,0;.2509,-2.4306,0;2.8483,1.7923,0;-2.3148,-4.487,0;1.3003,-1.7481,0;-1.6319,-4.6704,0; |
Duplicates | CHEMBL5199588_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199588_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199588_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199588_p7.sdf |