Molecule Type | heteromolecule |
Residue Name (RNME) | DNVX |
Formula | C18H25ClN4O4 |
IUPAC InChI Key | LIHUGRQHTCIOPE-ZIBATOQPSA-N |
IUPAC InChI | InChI=1S/C18H25ClN4O4/c1-10(16(25)20-4)22-18(27)15(9-13-5-7-14(19)8-6-13)23-17(26)11(2)21-12(3)24/h5-8,10-11,15H,9H2,1-4H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)/t10-,11-,15+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccc(cc1)Cl)C |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1210730 |
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 | 3 days, 12:29:13 (hh:mm:ss) |
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