Molecule Type | heteromolecule |
Residue Name (RNME) | HCE0 |
Formula | C19H29N6O4 |
IUPAC InChI Key | OHPHAVLDBWEAOR-ZIBATOQPSA-N |
IUPAC InChI | InChI=1S/C19H29N6O4/c1-10(17(27)22-4)24-19(29)15(25-18(28)11(2)23-12(3)26)9-13-5-7-14(8-6-13)16(20)21/h5-8,10-11,15H,9,20-21H2,1-4H3,(H,22,27)(H,23,26)(H,24,29)(H,25,28)/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)C(=[NH2])N)C |
Number of atoms | 58 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1210753 |
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, 17:56:40 (hh:mm:ss) |
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