Molecule Type | heteromolecule |
Residue Name (RNME) | DDI4 |
Formula | C47H75N6O7 |
IUPAC InChI Key | HXYIYYNCYYOEDK-FQZHYLABSA-N |
IUPAC InChI | InChI=1S/C47H75N6O7/c1-6-7-8-9-10-11-12-13-20-28-41(54)49-37(27-21-22-29-48)43(55)50-38(30-33(2)3)45(57)53-42(34(4)5)46(58)51-39(31-35-23-16-14-17-24-35)44(56)52-40(47(59)60)32-36-25-18-15-19-26-36/h14-19,23-26,33-34,37-40,42H,6-13,20-22,27-32H2,1-5,48H3,(H,49,54)(H,50,55)(H,51,58)(H,52,56)(H,53,57)(H,59,60)/t37-,38-,39-,40-,42-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCC(=O)N[C@@H](CCCC[NH3])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccccc1 |
Number of atoms | 135 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 701758 |
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 | 0:19:25 (hh:mm:ss) |
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