CHEMBL100080_t0 (80) |
Formula | C9H17N5S |
MW | 227.33 |
InChIKey | FCJWVARYJHDXAF-HPSSSYMENA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 15 |
Number_Rings | 1 |
Number_Bonds | 32 |
Rotat_Bonds | 7 |
Unbranched_Chain | 7 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.95 |
logP | 2.1557 |
PSA | 107.89 |
MR | 66.1444 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 54.24084 |
PM7_Total_Energy_ev | -2441.83164 |
PM7_Electronic_Energy_ev | -15417.89087 |
PM7_Dipole_Debye | 2.89963 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.231 |
PM7_LUMO_Energy_ev | -1.198 |
PM7_COSMO_Area_square_ang | 272.33 |
PM7_COSMO_Volue_cubic_ang | 287.47 |
PM7_Electron_Affinity_ev | 1.198 |
PM7_Ionization_Energy_ev | 9.231 |
PM7_Energy_Gap_ev | 8.033 |
PM7_Global_Hardness_ev | 4.0165 |
PM7_Global_Softness_ev | 0.24897298643097224 |
PM7_Chemical_Potential_ev | -5.2145 |
PM7_Electronigativity_ev | 5.2145 |
PM7_Back_Donation_Energy_ev | -1.004125 |
PM7_Electrophilicity_ev | 3.3849135130088386 |
OPENEYE_Name | (1~{Z})-5-amino-~{N}-hexyl-1,2,4-triazole-1-carboximidothioic acid |
SMILES | c1nc(n(n1)C(=NCCCCCC)S)N |
Canonical_SMILES | CCCCCC/N=C(/n1ncnc1N)S |
InChI | 1/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-8(10)12-7-13-14/h7H,2-6H2,1H3,(H,11,15)(H2,10,12,13)/f/h15H,10H2 |
InChI_3D | 1S/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-8(10)12-7-13-14/h7H,2-6H2,1H3,(H,11,15)(H2,10,12,13) |
AuxInfo | 1/1/N:4,5,6,7,8,9,1,2,3,14,12,10,11,13,15/F:m/rA:32nCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s1d2;d1;w3s9;s2s3s11;s2;s3;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;/rC:;-1.308,.9518,0;-.5022,2.5426,0;2.3569,7.047,0;1.3569,7.0454,0;.3569,7.0439,0;.3584,6.0439,0;.36,5.0439,0;.3615,4.0439,0;-1.0015,0,0;.3118,.9518,0;.363,3.0439,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.369,3.0413,0;.2934,-.4049,0;2.3562,7.547,0;2.3577,6.547,0;2.8569,7.0477,0;1.3577,6.5454,0;1.3562,7.5454,0;-.1431,7.0432,0;.3562,7.5439,0;.8584,6.0447,0;-.1416,6.0432,0;.86,5.0447,0;-.14,5.0432,0;.8615,4.0447,0;-.1385,4.0432,0;-2.3633,1.7495,0;-2.6306,.9257,0;-1.3698,3.5413,0; |
Duplicates | CHEMBL100080_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100080_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100080_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100080_t0.sdf |