Molecule Type | heteromolecule |
Residue Name (RNME) | DVNZ |
Formula | C66O8 |
IUPAC InChI Key | ZHAOMBHNQWTLEH-KMRYNNCBSA-N |
IUPAC InChI | InChI=1S/C66H4O8/c67-57(68)65(58(69)70)61-49-35-25-14-5-1-2-4-9-3(1)10-7-12(5)20(25)31-23-16(7)27-18(10)29-22(9)30-19-11(4)8-13-6(2)15(14)26-21(13)32-24-17(8)28(19)40-44-34(24)46(42(32)50(61)36(26)35)56-48-47-53-43(33(23)45(41(31)49)55(47)64(56,61)65)39(27)51-37(29)38(30)52(40)63(54(44)48)62(51,53)66(63,59(71)72)60(73)74/h(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t61-,62-,63+,64+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)C1(C(=O)O)[C@]23[C@]41c1c5c6c4c4c7c3c3c8c2c2c1c1c9c2c2c8c8c%10c3c3c7[C@]7%11c4c4c6c6c%12c5c1c1c%12c5c%12c6c4c4[C@]7(C%11(C(=O)O)C(=O)O)c6c3c%10c3c7c8c2c2c9c1c1c2c7c2c3c6c4c%12c2c51 |
Number of atoms | 74 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 335497 |
ChemSpider ID | 23186978 |
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 | 0:19:32 (hh:mm:ss) |
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