Molecule Type | heteromolecule |
Residue Name (RNME) | 430A |
Formula | C40H45N5O5 |
IUPAC InChI Key | HLXDANPPFFKISC-ZYADHFCISA-N |
IUPAC InChI | InChI=1S/C40H45N5O5/c1-28(46)44(2)35(26-31-20-12-6-13-21-31)38(48)43-34(25-30-18-10-5-11-19-30)40(50)45(3)36(27-32-22-14-7-15-23-32)39(49)42-33(37(41)47)24-29-16-8-4-9-17-29/h4-23,33-36H,24-27H2,1-3H3,(H2,41,47)(H,42,49)(H,43,48)/t33-,34-,35-,36-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N([C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccccc1)C)[C@@H](NC(=O)[C@@H](N(C(=O)C)C)Cc1ccccc1)Cc1ccccc1 |
Number of atoms | 95 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 36298 |
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 | 0:16:24 (hh:mm:ss) |
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