C73H14O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CO9E
FormulaC73H14O3
IUPAC InChI Key
RRZNZKZUASCMKW-IDORGYBBSA-N
IUPAC InChI
InChI=1S/C73H14O3/c1-10(74)76-12(75)8-5-9-71(11-6-3-2-4-7-11)72-67-59-51-41-31-23-15-13-14-17-21-19(15)27-35-29(21)39-33-25(17)26-18(14)22-20-16(13)24(23)32-38-28(20)36-30(22)40-34(26)44-43(33)53-47(39)57-49(35)55(45(51)37(27)31)63(67)65(57)69-61(53)62-54(44)48(40)58-50(36)56-46(38)52(42(32)41)60(59)68(72)64(56)66(58)70(62)73(69,71)72/h2-4,6-7H,5,8-9H2,1H3/t71-,72-,73+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](OC(=O)CCC[C@]1(c2ccccc2)[C@]23[C@@]41c1c5c6c3c3c7c2c2c8c4c4c1c1c9c5c5c6c6c3c3c%10c7c7c2c2c8c8c4c4c1c1c9c9c5c5c6c3c3c6c%10c7c7c2c2c8c4c4c1c1c9c5c3c3c6c7c2c4c13)O
Number of atoms90
Net Charge0
Forcefieldmultiple
Molecule ID248184
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:07:46 (hh:mm:ss)

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