Molecule Type | amino acid |
Residue Name (RNME) | 3VYU |
Formula | C42H55N5O14 |
IUPAC InChI Key | AXFVIVHHSRUMFB-FMYQTMRMSA-N |
IUPAC InChI | InChI=1S/C42H55N5O14/c1-21(38(53)44-6)46-40(55)32(47-39(54)22(2)45-24(4)49)25-17-28(57-26-13-9-7-10-14-26)35(29(18-25)58-27-15-11-8-12-16-27)61-41-36(34(51)33(50)30(20-48)59-41)60-31-19-42(5,43)37(52)23(3)56-31/h7-18,21-23,30-34,36-37,41,48,50-52H,19-20,43H2,1-6H3,(H,44,53)(H,45,49)(H,46,55)(H,47,54)/t21-,22-,23+,30-,31-,32+,33+,34-,36+,37+,41-,42-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@@H](c1cc(Oc2ccccc2)c(c(c1)Oc1ccccc1)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)N)O)O)O)NC(=O)[C@@H](NC(=O)C)C)C |
Number of atoms | 116 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701674 |
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 | 0:26:59 (hh:mm:ss) |
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