Package name: (4-Nitrophenyl)methanol

Package ID: 942
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:09
Modified at 2016-09-03 23:06:09

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:09 | Modified at 2016-09-03 23:06:09 | [download zip]
Type Description Hash (SHA1)
Topology BPN.itp 1d971123b7b6e493b3f0a75a6fc2263305f46648
Structure BPN.pdb f6fb8704ee6270aec6c03ca299fb201b2fd73b72

Compound details
Ligand code BPN
Molecule identifier C9B753632A09FB8B
Displayed name (4-Nitrophenyl)methanol
Canonical IUPAC name (4-nitrophenyl)methanol
Formula C7H7NO3
Molecular weight 153.14
Charge 0
Number of atoms 18
SMILES OCC1=CC=C(C=C1)[N](=O)=O
PubChem CID 69275
CAS RN 619-73-8
Other names (4-Nitrophenyl)methanol • 185532-82-5 • 619-73-8 • SBB008259 • InChI=1/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H • ZINC00157462 • 73160_FLUKA • BPN • 4-06-00-02611 (Beilstein Handbook Reference) • 4-Nitrobenzenemethanol • BRN 1424026 • CCRIS 5118 • EINECS 210-611-6 • NSC 5389 • FR-1125 • N12821_ALDRICH • 4-Nitrobenzyl alcohol • Benzenemethanol, 4-nitro- • Benzyl alcohol, p-nitro- • NSC5389 • p-(Hydroxymethyl)nitrobenzene • p-Nitrobenzyl alcohol • PARANITROBENZYL ALCOHOL • AIDS-020829 • AIDS020829

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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