Molecule Type | heteromolecule |
Residue Name (RNME) | _MEM |
Formula | C16H15N7O2 |
IUPAC InChI Key | NALOLUAHPPZSDS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,18,24H,7-8,17H2 |
IUPAC Name | 4-[2-[(7-amino-2-furan-2-yl-[1,2,4]triazolo[1,5-e][1,3,5]triazin-5-yl)amino]ethyl]phenol |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc(cc1)CCN[C]1=[N]=C(N)N2[C](=[N]=1)=[N]=[C](=N2)c1ccco1 |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 5710 |
ChEMBL ID | 113142 |
PDB hetId | ZMA |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 1 day, 15:17:45 (hh:mm:ss) |
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