CHEMBL102783_p0_t0 (2898) |
Formula | C12H15N7S2 |
MW | 321.42 |
InChIKey | YCQOPOIWRUBIBC-CVUNFCPNNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 36 |
Number_Heavy_Atoms | 21 |
Number_Rings | 2 |
Number_Bonds | 37 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 5 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.87 |
logP | 2.2727 |
PSA | 171.08 |
MR | 93.2721 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 128.84739 |
PM7_Total_Energy_ev | -3331.32546 |
PM7_Electronic_Energy_ev | -22926.01077 |
PM7_Dipole_Debye | 1.58479 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.492 |
PM7_LUMO_Energy_ev | -1.226 |
PM7_COSMO_Area_square_ang | 337.85 |
PM7_COSMO_Volue_cubic_ang | 361.36 |
PM7_Electron_Affinity_ev | 1.226 |
PM7_Ionization_Energy_ev | 8.492 |
PM7_Energy_Gap_ev | 7.266 |
PM7_Global_Hardness_ev | 3.633 |
PM7_Global_Softness_ev | 0.2752546105147261 |
PM7_Chemical_Potential_ev | -4.859 |
PM7_Electronigativity_ev | 4.859 |
PM7_Back_Donation_Energy_ev | -0.90825 |
PM7_Electrophilicity_ev | 3.2493642994770164 |
OPENEYE_Name | (1~{Z})-5-amino-~{N}-methyl-3-[4-[[(~{Z})-~{N}-methyl-~{C}-sulfanyl-carbonimidoyl]amino]phenyl]-1,2,4-triazole-1-carboximidothioic acid |
SMILES | c1cc(ccc1c2nc(n(n2)C(=NC)S)N)NC(=NC)S |
Canonical_SMILES | C/N=C(/Nc1ccc(cc1)c1nn(c(n1)N)/C(=N/C)/S)S |
InChI | 1/C12H15N7S2/c1-14-11(20)16-8-5-3-7(4-6-8)9-17-10(13)19(18-9)12(21)15-2/h3-6H,1-2H3,(H,15,21)(H2,13,17,18)(H2,14,16,20)/f/h16,20-21H,13H2 |
InChI_3D | 1S/C12H15N7S2/c1-14-11(20)16-8-5-3-7(4-6-8)9-17-10(13)19(18-9)12(21)15-2/h3-6H,1-2H3,(H,15,21)(H2,13,17,18)(H2,14,16,20) |
AuxInfo | 1/1/N:12,11,1,2,3,4,5,6,7,8,10,9,18,16,15,19,13,14,17,21,20/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCNNNNNNNSSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s7d8;d7;w9s11;w10s12;s8s9s14;s8;s6s10;s9;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s18;s18;s19;s20;s21;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;1.9455,-4.1604,0;-1.3705,4.0413,0;2.1245,-5.8832,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;2.5323,-4.9701,0;-.5007,1.5426,0;-2.2592,1.2604,0;2.3533,-3.2473,0;.363,3.0439,0;.9509,-4.2637,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;1.6679,-5.6792,0;2.581,-6.0871,0;1.9205,-6.3397,0;-2.3633,1.7495,0;-2.6306,.9257,0;2.8507,-3.1957,0;.3623,3.5439,0;.7469,-4.7202,0; |
Duplicates | CHEMBL102783_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102783_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102783_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102783_p0_t0.sdf |