Molecule Type | heteromolecule |
Residue Name (RNME) | 8S60 |
Formula | C29H38N5O4 |
IUPAC InChI Key | OGVMPSFVLGECKU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C29H38N5O4/c1-2-3-4-5-6-7-8-9-10-11-17-33-25(35)19-12-14-21-24-22(15-13-20(23(19)24)26(33)36)28(38)34(27(21)37)18-16-32-29(30)31/h12-15,32H,2-11,16-18,30-31H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCn1c(=O)c2ccc3c4c2c(c1=O)ccc4c(=O)n(c3=O)CCNC(=[NH2])N |
Number of atoms | 76 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 275937 |
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 | 0:03:05 (hh:mm:ss) |
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