Molecule Type | heteromolecule |
Residue Name (RNME) | RWP2 |
Formula | C31H50N4O10 |
IUPAC InChI Key | BKEDSGRROQLZFI-GHLKLVNHSA-N |
IUPAC InChI | InChI=1S/C31H50N4O10/c1-16(2)14-22(31(8,45)19(5)38)33-25(39)23(17(3)36)34-26(40)24(18(4)37)35-29(44)30(6,7)28(43)32-21(27(41)42)15-20-12-10-9-11-13-20/h9-13,16-19,21-24,36-38,45H,14-15H2,1-8H3,(H,32,43)(H,33,39)(H,34,40)(H,35,44)(H,41,42)/t17-,18+,19-,21-,22-,23-,24-,31+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](O)[C@@H](C(=O)N[C@@H]([C@@H](O)C)C(=O)N[C@H]([C@](O)([C@@H](O)C)C)CC(C)C)NC(=O)C(C)(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C |
Number of atoms | 95 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330913 |
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 | 0:10:29 (hh:mm:ss) |
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