Molecule Type | heteromolecule |
Residue Name (RNME) | U137 |
Formula | C33H48N5O15 |
IUPAC InChI Key | QSFMXBVYNQGRHP-AYPQWINOSA-N |
IUPAC InChI | InChI=1S/C33H53N5O15/c1-4-15(23(34)39)6-18(29(46)47)8-17(25(36)41)9-20(31(50)51)11-22(27(38)43)13-33(3,32(52)53)12-21(26(37)42)10-19(30(48)49)7-16(24(35)40)5-14(2)28(44)45/h14-22H,4-13H2,1-3H3,(H2,34,39)(H2,35,40)(H2,36,41)(H2,37,42)(H2,38,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t14-,15+,16-,17+,18+,19-,20+,21-,22+,33-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@H](C(=O)N)C[C@H](C(=O)O)C[C@H](C(=O)N)C[C@H](C(=O)O)C[C@H](C(=O)N)C[C@](C(=O)O)(C[C@H](C(=O)N)C[C@H](C(=O)O)C[C@H](C(=O)N)C[C@H](C(=O)O)C)C |
Number of atoms | 101 |
Net Charge | -5 |
Forcefield | multiple |
Molecule ID | 362059 |
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 | 0:16:10 (hh:mm:ss) |
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