Molecule Type | heteromolecule |
Residue Name (RNME) | 3Y4M |
Formula | C30H46N4O4 |
IUPAC InChI Key | KQODQNJLJQHFQV-MKWZWQCGSA-N |
IUPAC InChI | InChI=1S/C30H46N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22/h12-18,23-25,31H,1-11H3,(H,32,35)(H,37,38)/b19-16+/t23-,24-,25-/m1/s1 |
IUPAC Name | (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-methylamino-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid |
Common Name | 6S0T7U2I3F |
Canonical SMILES (Daylight) | CN[C@@H](C(c1cn(c2c1cccc2)C)(C)C)C(=O)N[C@@H](C(C)(C)C)C(=O)N([C@@H](C(C)C)/C=C(/C(=O)O)\C)C |
Number of atoms | 84 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335451 |
ChemSpider ID | 4509049 |
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 | 0:09:37 (hh:mm:ss) |
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