Package name: 1-pyridin-3-yl-1,4-diazepane

Package ID: 400
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:57
Modified at 2016-09-03 23:04:57


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 23:04:57 | Modified at 2016-09-03 23:04:57 | [download zip]
Type Description Hash (SHA1)
Topology 09O-neutral.itp 97af062fafa7cad6e5f4b2c6b8ac3f4c67f08730
Structure 09O-neutral.pdb abbaff4ab7fde6f3e91013123e88421e114a0d83

Compound details

Ligand code 09O
Molecule identifier A4441BD378A0F58C
Displayed name 1-pyridin-3-yl-1,4-diazepane
Canonical IUPAC name 1-pyridin-3-yl-1,4-diazepane
Formula C10H15N3
Molecular weight 177.25
Charge 0
Number of atoms 28
PubChem CID 10654891
CAS RN 223796-20-1
Other names 1-pyridin-3-yl-1,4-diazepane • 1-(3-pyridyl)-1,4-diazepane


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