CompChem-Database: details for selected entry

CHEMBL5199918_t0 (2542911)

FormulaC14H19FN4
MW262.33
InChIKeyAJGWHQDEHLQXNO-JLGFQASFNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms38
Number_Heavy_Atoms19
Number_Rings1
Number_Bonds38
Rotat_Bonds8
Unbranched_Chain6
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.56
logP2.96638
PSA60.21
MR74.0524
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol10.49318
PM7_Total_Energy_ev-3185.80941
PM7_Electronic_Energy_ev-19678.29811
PM7_Dipole_Debye7.42402
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.461
PM7_LUMO_Energy_ev-0.272
PM7_COSMO_Area_square_ang325.85
PM7_COSMO_Volue_cubic_ang338.06
PM7_Electron_Affinity_ev0.272
PM7_Ionization_Energy_ev9.461
PM7_Energy_Gap_ev9.189
PM7_Global_Hardness_ev4.5945
PM7_Global_Softness_ev0.2176515398846447
PM7_Chemical_Potential_ev-4.8665
PM7_Electronigativity_ev4.8665
PM7_Back_Donation_Energy_ev-1.148625
PM7_Electrophilicity_ev2.5773013657634127
OPENEYE_Name2-cyano-1-[5-(3-fluorophenyl)pentyl]-3-methyl-guanidine
SMILESC(#N)N=C(NC)NCCCCCc1cccc(c1)F
Canonical_SMILESN#C/N=C(/NCCCCCc1cccc(c1)F)NC
InChI1/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/h17-18H
InChI_3D1S/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)
AuxInfo1/1/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;s1w8;s8s9;s8s14;s7;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:7.7942,-.5125,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.926,-2.0113,0;8.6581,-2.0138,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3287,-1.5075,0;5.194,-2.0088,0;8.661,-.0138,0;6.9275,-1.0113,0;7.7913,-2.5125,0;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;8.4087,-1.5804,0;8.9075,-2.4472,0;9.0915,-1.7644,0;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;5.4446,-1.5761,0;4.9434,-2.4414,0;7.7906,-3.0125,0;6.0586,-3.01,0;
DuplicatesCHEMBL5199918_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199918_t0.sdf