Molecule Type | heteromolecule |
Residue Name (RNME) | VDBJ |
Formula | C31H47N10O12 |
IUPAC InChI Key | CEMHKDWVSWTRSQ-MCSHHISBSA-N |
IUPAC InChI | InChI=1S/C31H49N10O12/c32-31(33)34-9-1-4-18(38-28(50)20-5-2-10-39(20)16-42)26(48)35-13-23(44)37-19(7-8-25(46)47)29(51)41-15-17(43)12-22(41)27(49)36-14-24(45)40-11-3-6-21(40)30(52)53/h16-22,34,43H,1-15,32-33H2,(H,35,48)(H,36,49)(H,37,44)(H,38,50)(H,46,47)(H,52,53)/t17-,18-,19+,20-,21-,22+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=CN1CCC[C@@H]1C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)O)O)CCC(=O)O)CCCNC(=[NH2])N |
Number of atoms | 100 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 714702 |
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 | 0:22:03 (hh:mm:ss) |
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