Package name: 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate

Package ID: 699
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:36
Modified at 2016-09-03 23:05:36


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

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Version 1 created at 2016-09-03

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

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:05:36 | Modified at 2016-09-03 23:05:36 | [download zip]
Type Description Hash (SHA1)
Topology 790-ion-1.itp e97811e5bec9fad3602425f1853e2d4a82f70cdb
Structure 790-ion-1.pdb fb74fff87e4cef483d7abf2be51fea28b41b938f

Compound details

Ligand code 790
Molecule identifier AE6D850C3270108E
Displayed name 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate
Canonical IUPAC name 1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate
Formula C9H10NO4P
Molecular weight 227.16
Charge -2
Number of atoms 25
SMILES [P](=O)([O-])([O-])OC2=C1NCCCC1=CC=C2
PubChem CID 5287550
Other names


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (