C75H23NO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)K1SD
FormulaC75H23NO5
IUPAC InChI Key
ZKWSTAPRVZNIRA-OIAGLPEOSA-N
IUPAC InChI
InChI=1S/C75H23NO5/c1-3-77-9-78-10-79-11-80-12-81-14-6-4-13(5-7-14)73-75-71-65-59-49-37-29-21-17-15-16-19-23(21)31(37)41-35-27(19)28-20(16)24-22-18(15)26-25(17)33-39(29)47-53-43(33)44-34(26)40-30(22)38-32(24)42-36(28)46-45(35)57(51(41)59)67(71)68-58(46)52(42)60-50(38)56-48(40)54(44)62-61(53)69(63(65)55(47)49)74(75,8-76(73)2)70(62)64(56)66(60)72(68)75/h4-7,73H,3,8-12H2,1-2H3/t73-,74-,75+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOCOCOCOCOc1ccc(cc1)[C@H]1N(C)C[C@]23[C@@]41c1c5=C6[C@@H]7c8c1c1c4c4c9c%10c%11c4c2c2c4c3c5c3c6c5c6c7c7c8c8c1c9c1c8c8c7c7c6[C@H]6c5c5c3c4c3c4[C@@H]2[C@@H]%11c2c9c%10c1c1c9[C@@H]9[C@H](c42)c(c53)c6c9c7c81
Number of atoms104
Net Charge0
Forcefieldmultiple
Molecule ID248052
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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) >500 500 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.

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Data

Current Processing StateCompleted
Total Processing Time0:13:54 (hh:mm:ss)

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