C74H21NO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)C305
FormulaC74H21NO5
IUPAC InChI Key
NHIJCTFGXGBSLH-NGMKFBJRSA-N
IUPAC InChI
InChI=1S/C74H21NO5/c1-75-7-73-68-60-52-42-32-24-16-14-15-18-22-20(16)28-36-30(22)40-34-26(18)27-19(15)23-21-17(14)25(24)33-39-29(21)37-31(23)41-35(27)45-44(34)56-50(40)58-48(36)54(46(52)38(28)32)62(68)64(58)70-66(56)67-57(45)51(41)59-49(37)55-47(39)53(43(33)42)61(60)69(73)63(55)65(59)71(67)74(70,73)72(75)12-3-5-13(6-4-12)80-11-79-10-78-9-77-8-76-2/h3-6,72H,7-11H2,1-2H3/t72-,73-,74+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCOCOCOCOc1ccc(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 atoms101
Net Charge0
Forcefieldmultiple
Molecule ID248118
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 Time0:18:04 (hh:mm:ss)

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