Molecule Type | heteromolecule |
Residue Name (RNME) | BU3Y |
Formula | C18H17N8O7S3 |
IUPAC InChI Key | URUNWGSSZMYBKG-QQXLSSBLSA-N |
IUPAC InChI | InChI=1S/C18H21N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h8-9,15,24H,3-5,19H2,1-2H3,(H,21,27)(H,23,29)(H,31,32)/t8-,9+,15-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CON[C@@H](C1=[N]=C(SC1)N)/C(=N/[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)O)CSC1=[N]=[C](=O)C(=O)NN1C)/O |
Number of atoms | 53 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 700560 |
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 | 13:29:04 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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