CompChem-Database: details for selected entry

CHEMBL5199745_t1 (2542741)

FormulaC12H14F2N4S
MW284.33
InChIKeySDZIDMOMJLUOPK-JLGFQASFNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms33
Number_Heavy_Atoms19
Number_Rings1
Number_Bonds33
Rotat_Bonds7
Unbranched_Chain5
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP1.61
logP2.62588
PSA85.51
MR71.9874
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-5.64932
PM7_Total_Energy_ev-3514.17625
PM7_Electronic_Energy_ev-20949.34091
PM7_Dipole_Debye7.75478
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.309
PM7_LUMO_Energy_ev-0.939
PM7_COSMO_Area_square_ang304.89
PM7_COSMO_Volue_cubic_ang335.66
PM7_Electron_Affinity_ev0.939
PM7_Ionization_Energy_ev9.309
PM7_Energy_Gap_ev8.37
PM7_Global_Hardness_ev4.185
PM7_Global_Softness_ev0.23894862604540024
PM7_Chemical_Potential_ev-5.124
PM7_Electronigativity_ev5.124
PM7_Back_Donation_Energy_ev-1.04625
PM7_Electrophilicity_ev3.1368430107526883
OPENEYE_Name1-cyano-3-[2-[(3,5-difluorophenyl)methylsulfanyl]ethyl]-2-methyl-guanidine
SMILESC(#N)NC(=NC)NCCSCc1cc(cc(c1)F)F
Canonical_SMILESC/N=C(/NC#N)NCCSCc1cc(F)cc(c1)F
InChI1/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/h17-18H
InChI_3D1S/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)
AuxInfo1/1/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;s1s8;w8s9;s8s11;s6;s7;s10s12;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s16;/rC:-6.0564,-4.51,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.1925,-3.0088,0;-4.3243,-4.5075,0;-1.7328,-.0038,0;-4.3287,-1.5075,0;-3.4634,-1.0063,0;-6.0549,-5.51,0;-6.0578,-3.51,0;-4.3258,-3.5075,0;-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;-4.8243,-4.5082,0;-3.8243,-4.5068,0;-4.3236,-5.0075,0;-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;
DuplicatesCHEMBL5199745_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199745_t1.sdf