C15H16ClO2P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MD14
FormulaC15H16ClO2P
IUPAC InChI Key
WSQFYQIDRSNWBE-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C15H16ClO2P/c1-15-7-6-13(19(17)18)9-11(15)3-2-10-8-12(16)4-5-14(10)15/h3-5,8-9,17-18H,2,6-7H2,1H3/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc2c(c1)CC=C1[C@@]2(C)CCC(=C1)P(O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID307215
ChEMBL ID 76998
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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 Time1 day, 9:54:03 (hh:mm:ss)

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