Molecule Type | heteromolecule |
Residue Name (RNME) | 4KVJ |
Formula | C44H60N2O6 |
IUPAC InChI Key | HSISBNULYNNBDN-AEHNSVSTSA-N |
IUPAC InChI | InChI=1S/C44H60N2O6/c1-4-7-9-11-13-15-27(16-14-12-10-8-5-2)46-43(50)34-23-19-30-28-17-21-32-39-33(42(49)45(41(32)48)25-26-52-36(47)6-3)22-18-29(37(28)39)31-20-24-35(44(46)51)40(34)38(30)31/h19-20,23-24,27-30,32-33,35,37,39H,4-18,21-22,25-26H2,1-3H3/t28-,29+,30-,32-,33+,35+,37-,39+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCC(N1C(=O)[C@H]2C=CC3=C4C2=C(C1=O)C=C[C@@H]4[C@@H]1[C@@H]2[C@H]3CC[C@H]3[C@@H]2[C@@H](CC1)C(=O)N(C3=O)CCOC(=O)CC)CCCCCCC |
Number of atoms | 112 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 245102 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:08:03 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted