Molecule Type | heteromolecule |
Residue Name (RNME) | 30GI |
Formula | C48H79N9O13Na |
IUPAC InChI Key | KSDUSHOFWJGJBC-BASAFPDVSA-M |
IUPAC InChI | InChI=1S/C48H79N9O13.Na/c1-26(39(49)60)3-6-29(40(50)61)8-9-30(41(51)62)10-11-31(42(52)63)12-13-32(43(53)64)14-15-33(44(54)65)16-17-34(45(55)66)18-19-35(46(56)67)20-21-36(7-4-27(2)48(69)70)47(68)57-24-23-28-5-22-37(58)38(59)25-28;/h5,22,25-27,29-36,58-59H,3-4,6-21,23-24H2,1-2H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H2,55,66)(H2,56,67)(H,57,68)(H,69,70);/q;+1/p-1/t26-,27-,29-,30-,31-,32-,33-,34-,35-,36+;/m0./s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [Na+][O-]C(=O)[C@H](CC[C@@H](C(=O)NCCc1ccc(c(c1)O)O)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)C)C |
Number of atoms | 149 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 699031 |
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 | 0:33:03 (hh:mm:ss) |
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