CHEMBL5199918_t1 (2542912) |
Formula | C14H19FN4 |
MW | 262.33 |
InChIKey | AJGWHQDEHLQXNO-VEWCPZSHNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 38 |
Number_Heavy_Atoms | 19 |
Number_Rings | 1 |
Number_Bonds | 38 |
Rotat_Bonds | 8 |
Unbranched_Chain | 6 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.56 |
logP | 2.96638 |
PSA | 60.21 |
MR | 74.0524 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 20.43374 |
PM7_Total_Energy_ev | -3185.37554 |
PM7_Electronic_Energy_ev | -19694.44849 |
PM7_Dipole_Debye | 7.36891 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.23 |
PM7_LUMO_Energy_ev | -0.31 |
PM7_COSMO_Area_square_ang | 325.52 |
PM7_COSMO_Volue_cubic_ang | 337.41 |
PM7_Electron_Affinity_ev | 0.31 |
PM7_Ionization_Energy_ev | 9.23 |
PM7_Energy_Gap_ev | 8.92 |
PM7_Global_Hardness_ev | 4.46 |
PM7_Global_Softness_ev | 0.2242152466367713 |
PM7_Chemical_Potential_ev | -4.77 |
PM7_Electronigativity_ev | 4.77 |
PM7_Back_Donation_Energy_ev | -1.115 |
PM7_Electrophilicity_ev | 2.550773542600897 |
OPENEYE_Name | 1-cyano-3-[5-(3-fluorophenyl)pentyl]-2-methyl-guanidine |
SMILES | C(#N)NC(=NC)NCCCCCc1cccc(c1)F |
Canonical_SMILES | N#CN/C(=N/C)/NCCCCCc1cccc(c1)F |
InChI | 1/C14H19FN4/c1-17-14(19-11-16)18-9-4-2-3-6-12-7-5-8-13(15)10-12/h5,7-8,10H,2-4,6,9H2,1H3,(H2,17,18,19)/f/h18-19H |
InChI_3D | 1S/C14H19FN4/c1-17-14(19-11-16)18-9-4-2-3-6-12-7-5-8-13(15)10-12/h5,7-8,10H,2-4,6,9H2,1H3,(H2,17,18,19) |
AuxInfo | 1/1/N:9,12,11,13,2,10,3,4,14,5,1,6,7,8,19,15,17,18,16/F:m/rA:38nCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;;s6;s10;s11;s12;s13;t1;s1s8;w8s9;s8s14;s7;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s18;/rC:5.1896,-5.0088,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0578,-3.51,0;6.9217,-5.0113,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3287,-1.5075,0;5.194,-2.0088,0;5.1882,-6.0088,0;5.1911,-4.0088,0;6.9231,-4.0113,0;6.0593,-2.51,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4217,-5.0106,0;7.4217,-5.012,0;6.921,-5.5113,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.7584,-3.7581,0;6.4927,-2.2607,0; |
Duplicates | CHEMBL5199918_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t1.sdf |