Molecule Type | heteromolecule |
Residue Name (RNME) | 4I08 |
Formula | C27H41N6O12 |
IUPAC InChI Key | VLPBHMNJHGUOGV-HVZVINRBSA-N |
IUPAC InChI | InChI=1S/C27H44N6O12/c1-11(20(29)35)4-17(26(42)43)8-14(22(31)37)7-16(24(33)39)10-18(27(44)45)9-15(23(32)38)6-13(21(30)36)5-12(25(40)41)2-3-19(28)34/h11-18H,2-10H2,1H3,(H2,28,34)(H2,29,35)(H2,30,36)(H2,31,37)(H2,32,38)(H2,33,39)(H,40,41)(H,42,43)(H,44,45)/t11-,12-,13+,14-,15-,16-,17-,18-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NC(=O)CC[C@@H](C(=O)O)C[C@H](C(=O)N)C[C@@H](C(=O)N)C[C@@H](C(=O)O)C[C@H](C(=O)N)C[C@@H](C(=O)N)C[C@H](C(=O)O)C[C@H](C(=O)N)C |
Number of atoms | 86 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 613201 |
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 | 0:08:07 (hh:mm:ss) |
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