C96 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MY2V
FormulaC96
IUPAC InChI Key
DWOYXXVSGDOQOM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C96H24/c1-2-26-28-5-6-30-33-11-13-41-45-21-19-42-38-9-7-31-29-4-3-27-25(1)49-50(26)74-77-52(28)54(30)81-85-64-39-17-18-44-46-23-24-48-47-22-20-43-40-16-15-36-35-10-8-32-34-12-14-37(39)59(82(77)85)57(34)79(74)76-55(32)56(35)80-75(73(49)76)51(27)53(29)78-83(80)60(36)63(40)87-84(78)58(31)62(38)90-89(87)67(43)68(47)94-93(90)70(42)72(45)95-92-65(41)61(33)86(81)88(66(44)64)91(92)69(46)71(48)96(94)95/h1-24H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1cc2c3ccc4c5c3c3c6c2c2c1c1ccc7c8c1c1c2c2c6c6c9c3c3c5c5c%10c4ccc4c%10c%10c%11c5c5c3c3c9ccc6c6c2c2c1c1c8c8c9c7ccc7c9c9c%12c8c8c1c(c2cc6)ccc8c1c%12c2c6c9c8c7ccc4c8c%10c6c4c%11c(c5cc3)ccc4c2cc1
Number of atoms96
Net Charge0
Forcefieldmultiple
Molecule ID151397
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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.
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Data

Current Processing StateCompleted
Total Processing Time0:18:01 (hh:mm:ss)

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