Molecule Type | heteromolecule |
Residue Name (RNME) | GTIG |
Formula | C43H47N2O6 |
IUPAC InChI Key | VTGSQBBAHYIBDY-VTIYRKAUSA-N |
IUPAC InChI | InChI=1S/C43H48N2O6/c1-3-5-7-10-14-26(15-11-8-6-4-2)45-42(50)33-23-19-29-27-17-21-31-38-32(41(49)44(40(31)48)25-13-9-12-16-35(46)47)22-18-28(36(27)38)30-20-24-34(43(45)51)39(33)37(29)30/h17-24,26,31,33H,3-16,25H2,1-2H3,(H,46,47)/t31-,33+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCC(N1C(=O)[C@H]2C=Cc3c4c2c(C1=O)ccc4c1c2c3C=C[C@@H]3c2c(cc1)C(=O)N(C3=O)CCCCCC(=O)O)CCCCCC |
Number of atoms | 98 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 351087 |
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 | 0:14:05 (hh:mm:ss) |
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