Molecule Type | heteromolecule |
Residue Name (RNME) | 3YK0 |
Formula | C18H25N5O4S |
IUPAC InChI Key | WFXUSGNNPQDWEW-BHDSKKPTSA-N |
IUPAC InChI | InChI=1S/C18H25N5O4S/c1-9(16(25)19-4)22-18(27)14(23-17(26)10(2)21-11(3)24)7-12-8-20-13-5-6-28-15(12)13/h5-6,8-10,14,20H,7H2,1-4H3,(H,19,25)(H,21,24)(H,22,27)(H,23,26)/t9-,10-,14-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1scc2)NC(=O)[C@@H](NC(=O)C)C)C |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1210500 |
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 | 5:10:17 (hh:mm:ss) |
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