CHEMBL5199745_t0 (2542740) |
Formula | C12H14F2N4S |
MW | 284.33 |
InChIKey | SDZIDMOMJLUOPK-XQMQJMAZNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 33 |
Number_Heavy_Atoms | 19 |
Number_Rings | 1 |
Number_Bonds | 33 |
Rotat_Bonds | 7 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.61 |
logP | 2.62588 |
PSA | 85.51 |
MR | 71.9874 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -16.27722 |
PM7_Total_Energy_ev | -3514.64861 |
PM7_Electronic_Energy_ev | -20836.22216 |
PM7_Dipole_Debye | 6.10938 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.398 |
PM7_LUMO_Energy_ev | -0.965 |
PM7_COSMO_Area_square_ang | 304.01 |
PM7_COSMO_Volue_cubic_ang | 335.1 |
PM7_Electron_Affinity_ev | 0.965 |
PM7_Ionization_Energy_ev | 9.398 |
PM7_Energy_Gap_ev | 8.433 |
PM7_Global_Hardness_ev | 4.2165 |
PM7_Global_Softness_ev | 0.23716352424997036 |
PM7_Chemical_Potential_ev | -5.1815 |
PM7_Electronigativity_ev | 5.1815 |
PM7_Back_Donation_Energy_ev | -1.054125 |
PM7_Electrophilicity_ev | 3.1836763014348395 |
OPENEYE_Name | 2-cyano-1-[2-[(3,5-difluorophenyl)methylsulfanyl]ethyl]-3-methyl-guanidine |
SMILES | C(#N)N=C(NC)NCCSCc1cc(cc(c1)F)F |
Canonical_SMILES | CN/C(=NC#N)/NCCSCc1cc(F)cc(c1)F |
InChI | 1/C12H14F2N4S/c1-16-12(18-8-15)17-2-3-19-7-9-4-10(13)6-11(14)5-9/h4-6H,2-3,7H2,1H3,(H2,16,17,18)/f/h16-17H |
InChI_3D | 1S/C12H14F2N4S/c1-16-12(18-8-15)17-2-3-19-7-9-4-10(13)6-11(14)5-9/h4-6H,2-3,7H2,1H3,(H2,16,17,18) |
AuxInfo | 1/1/N:9,11,12,2,3,4,10,1,5,6,7,8,17,18,13,15,16,14,19/E:(4,5)(10,11)(13,14)/F:m/E:m/rA:33nCCCCCCCCCCCCNNNNFFSHHHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;s5;;s11;t1;s1w8;s8s9;s8s11;s6;s7;s10s12;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:-4.3243,-4.5075,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.1925,-3.0088,0;-6.0564,-4.51,0;-1.7328,-.0038,0;-4.3287,-1.5075,0;-3.4634,-1.0063,0;-4.3229,-5.5075,0;-4.3258,-3.5075,0;-6.0578,-3.51,0;-5.194,-2.0088,0;1.7328,-.0038,0;0,3.0104,0;-2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5564,-4.5093,0;-6.5564,-4.5108,0;-6.0557,-5.01,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-6.4912,-3.2607,0;-5.6274,-1.7594,0; |
Duplicates | CHEMBL5199745_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t0.sdf |