Molecule Type | heteromolecule |
Residue Name (RNME) | 764C |
Formula | C33H46N4O6 |
IUPAC InChI Key | RMPAEYMSFVUOJE-KCHLEUMXSA-N |
IUPAC InChI | InChI=1S/C33H46N4O6/c1-21(2)17-26(29(38)32(41)34-25-15-11-8-12-16-25)35-30(39)27(18-22(3)4)36-31(40)28(19-23(5)6)37-33(42)43-20-24-13-9-7-10-14-24/h7-16,21-23,26-28H,17-20H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/t26-,27-,28-/m0/s1 |
IUPAC Name | phenylmethyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(phenylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate |
Common Name | |
Canonical SMILES (Daylight) | CC(C[C@@H](C(=O)N[C@H](C(=O)C(=O)Nc1ccccc1)CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C |
Number of atoms | 89 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714680 |
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 | 0:08:09 (hh:mm:ss) |
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