Molecule Type | heteromolecule |
Residue Name (RNME) | 5VYO |
Formula | C19H29N5O4 |
IUPAC InChI Key | BTRFEEJQJJDLKU-JEDBISTDSA-N |
IUPAC InChI | InChI=1S/C19H29N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h4,6,10-11,14,17-19,21,25H,7,9,20,22-23H2,1-3H3/t14-,17+,18+,19+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cc2[NH2][C@H]([NH2][C@H](c2cc1OC)N)N(C#CCN[C@@H]([C@@H]1C=CCO1)O)C |
Number of atoms | 57 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 699743 |
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 | 17:59:35 (hh:mm:ss) |
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