Molecule Type | heteromolecule |
Residue Name (RNME) | V1DW |
Formula | C20H18N5O6 |
IUPAC InChI Key | CRJYLNSJADYOID-QXIMTFDISA-N |
IUPAC InChI | InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,7-9,13,18,20,25,29H,3,6,21H2,(H,23,28)(H,26,27)(H,30,31)/b8-7+/t13-,18+,20-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)/C=C/[C@H](C(=O)O)/N=C(/c1ccc(cc1)CCC1=C2[C@H](O)N[C@@H](N=[C]2=[N]=C1)N)\O |
Number of atoms | 49 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 697756 |
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 | 18:09:12 (hh:mm:ss) |
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