Package name: Phenanthren-9-amine

Package ID: 709
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:38
Modified at 2016-09-03 23:05:38


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

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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:05:38 | Modified at 2016-09-03 23:05:38 | [download zip]
Type Description Hash (SHA1)
Topology 9AP.itp 01858a963576f713f46841dc8f03ddba07975f29
Structure 9AP.pdb b0284e0a2511bb1446b438f6c31060cb1130d00b

Compound details

Ligand code 9AP
Molecule identifier B3D3F05C9263B06D
Displayed name Phenanthren-9-amine
Canonical IUPAC name phenanthren-9-amine
Formula C14H11N
Molecular weight 193.25
Charge 0
Number of atoms 26
PubChem CID 13695
CAS RN 947-73-9
Other names Phenanthren-9-amine • 9-Phenanthrenamine • 9-PHENANTHRYLAMINE • 947-73-9 • ZINC01509324 • 9AP • 149101_ALDRICH • AIDS018996 • AIDS-018996 • 4-12-00-03443 (Beilstein Handbook Reference) • 9-Aminophenanthrene • BRN 2209422 • CCRIS 7006 • EINECS 213-431-6


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