Molecule Type | heteromolecule |
Residue Name (RNME) | 30JI |
Formula | C14H22N5O3 |
IUPAC InChI Key | UMMGHEZEDWVPOY-VUWPPUDQSA-N |
IUPAC InChI | InChI=1S/C14H23N5O3/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-5-3-4-6-18/h9-11,18,20H,3-8H2,1-2H3/t10-,11?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H](CN1C=[N]=C2[C@H]1C(=O)N(C)C(=O)N2C)C[NH]1CCCC1 |
Number of atoms | 44 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1713727 |
ChEMBL ID | 585623 |
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 | 1:53:59 (hh:mm:ss) |
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