Molecule Type | heteromolecule |
Residue Name (RNME) | 3GCU |
Formula | C23H25N3O7 |
IUPAC InChI Key | LAOUFKPLWDGMQH-RNSKMHBHSA-N |
IUPAC InChI | InChI=1S/C23H29N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,14,16,21-22,27,31-33H,7-8,24H2,1-4H3/t9-,14?,16-,21-,22?,23-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N[C@@H]([C@H]1C(=O)[C@H](N(C)C)[C@H]2[C@]([C@H]1O)(O)C(=O)[C@H]1[C@H](C2)Cc2c(C1=O)c(O)ccc2N(C)C)O |
Number of atoms | 58 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 699641 |
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 | 16:09:24 (hh:mm:ss) |
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