Molecule Type | heteromolecule |
Residue Name (RNME) | BGU5 |
Formula | C25H21N7O3S |
IUPAC InChI Key | DNTGOQMKNBFVHE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33,35H,13-14,26H2,(H,27,34) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCc1ccccc1Sc1c(CNC(=O)c2cc(ccc2)N2N=[C]3=[N]=[C](=[N]=C(C3=N2)O)N)cccc1 |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313569 |
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 | 0:05:22 (hh:mm:ss) |
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