CHEMBL100343_t0 (367) |
Formula | C8H9N5OS |
MW | 223.25 |
InChIKey | RNOFDXJBPCYKJV-YHOXDXQZNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 24 |
Number_Heavy_Atoms | 15 |
Number_Rings | 2 |
Number_Bonds | 25 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.6 |
logP | 1.4652 |
PSA | 121.03 |
MR | 59.8114 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 83.27168 |
PM7_Total_Energy_ev | -2504.383 |
PM7_Electronic_Energy_ev | -14386.09033 |
PM7_Dipole_Debye | 2.09763 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -8.916 |
PM7_LUMO_Energy_ev | -1.146 |
PM7_COSMO_Area_square_ang | 239.17 |
PM7_COSMO_Volue_cubic_ang | 244.95 |
PM7_Electron_Affinity_ev | 1.146 |
PM7_Ionization_Energy_ev | 8.916 |
PM7_Energy_Gap_ev | 7.77 |
PM7_Global_Hardness_ev | 3.885 |
PM7_Global_Softness_ev | 0.2574002574002574 |
PM7_Chemical_Potential_ev | -5.031 |
PM7_Electronigativity_ev | 5.031 |
PM7_Back_Donation_Energy_ev | -0.97125 |
PM7_Electrophilicity_ev | 3.257523938223938 |
OPENEYE_Name | (1~{Z})-5-amino-3-(2-furyl)-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid |
SMILES | c1cc(oc1)c2nc(n(n2)C(=NC)S)N |
Canonical_SMILES | C/N=C(/n1nc(nc1N)c1ccco1)S |
InChI | 1/C8H9N5OS/c1-10-8(15)13-7(9)11-6(12-13)5-3-2-4-14-5/h2-4H,1H3,(H,10,15)(H2,9,11,12)/f/h15H,9H2 |
InChI_3D | 1S/C8H9N5OS/c1-10-8(15)13-7(9)11-6(12-13)5-3-2-4-14-5/h2-4H,1H3,(H,10,15)(H2,9,11,12) |
AuxInfo | 1/1/N:8,1,2,3,4,5,6,7,13,11,9,10,12,14,15/F:m/rA:24nCCCCCCCCNNNNNOSHHHHHHHHH/rB:s1;d1;d2;s4;;;;s5d6;d5;w7s8;s6s7s10;s6;s3s4;s7;s1;s2;s3;s8;s8;s8;s13;s13;s15;/rC:1.898,-1.7644,0;1.5884,-.8119,0;1.0877,-2.3501,0;.5868,-.8097,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.3705,4.0413,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;.2762,-1.7651,0;.363,3.0439,0;2.3734,-1.9194,0;1.8827,-.4077,0;1.088,-2.8501,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0; |
Duplicates | CHEMBL100343_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100343_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100343_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100343_t0.sdf |