Molecule Type | heteromolecule |
Residue Name (RNME) | 6OWN |
Formula | C19H29N5O3 |
IUPAC InChI Key | VHFQEUBAJMEZHX-PKOBYXMFSA-N |
IUPAC InChI | InChI=1S/C19H30N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h5,7,11-12,17,19,25H,4,6,8-10,21H2,1-3H3,(H2,20,22)/t17-,19+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC[C@@H](N1C=CCN(CC1)[C@H]1NC(=N)c2c([NH2]1)cc(c(c2)OC)OC)O |
Number of atoms | 56 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 701522 |
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 | 17:36:08 (hh:mm:ss) |
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