Molecule Type | heteromolecule |
Residue Name (RNME) | GGMF |
Formula | C63H2O4Na |
IUPAC InChI Key | IAGXIMHYTIRLFR-JZKHBDPSSA-L |
IUPAC InChI | InChI=1S/C63H2O4.2Na/c64-59(65)63(60(66)67)61-55-47-39-29-19-11-3-1-2-5-9-7(3)15-23-17(9)27-21-13(5)14-6(2)10-8-4(1)12(11)20-26-16(8)24-18(10)28-22(14)32-31(21)41-35(27)45-37(23)43(33(39)25(15)19)51(55)53(45)57-49(41)50-42(32)36(28)46-38(24)44-34(26)40(30(20)29)48(47)56(61)52(44)54(46)58(50)62(57,61)63;;/h(H,64,65)(H,66,67);;/q;2*+1/p-2/t61-,62+;; |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [Na]OC(=O)C1(C(=O)O[Na])[C@]23c4c5c6c7c8c4c4c2c2c9c%10c4c4c8c8c%11c%12c%13c%14c%11c4c%10c4c%14c%10c%11c%13c%13c%14c%12c(c78)c7c6c6c8c(c%147)c7c%13c%11c%11c%12c%10c4c9c4c2c2c9c(c%124)c%11c7c8c9c(c56)[C@@]132 |
Number of atoms | 69 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329235 |
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 | 0:24:35 (hh:mm:ss) |
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