Molecule Type | heteromolecule |
Residue Name (RNME) | 36PW |
Formula | C16H22N2O3 |
IUPAC InChI Key | NOIAJFWTBZCMQJ-BPNCWPANSA-N |
IUPAC InChI | InChI=1S/C16H23N2O3/c1-3-10(2)14(16(20)21)18-15(19)13-8-11-6-4-5-7-12(11)9-17-13/h4-7,10,13-14H,3,8-9,17H2,1-2H3,(H,18,19)(H,20,21)/t10-,13-,14-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@H]1[NH2]Cc2c(C1)cccc2)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713533 |
ChEMBL ID | 569033 |
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 | 1:40:05 (hh:mm:ss) |
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