Molecule Type | heteromolecule |
Residue Name (RNME) | YYJR |
Formula | C33H38N4O8 |
IUPAC InChI Key | SRANLEPEEIRSDP-XIFFEERXSA-N |
IUPAC InChI | InChI=1S/C33H39N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8,15-16,19,34,43H,3-7,9-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC1=C2Cn3c(C2=[N]=C2C1=CC(=CC2)OC(=O)N1CC[C@H](CC1)NCCCCC(=O)O)cc1c(c3=O)COC(=O)[C@]1(O)CC |
Number of atoms | 83 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 462986 |
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 | 0:05:05 (hh:mm:ss) |
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