Index

Index

---

Nitrocefin

CLICK IMAGE TO ACTIVATE 3D

FORCE-FIELD PARAMETERS
GAFF files	[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf]

GENERAL PROPERTIES
Molecular Formula	C21H15N4O8S2
Molecular Weight (Da)	515.495800
# Atoms, heavy atoms, rotatable bonds	50     35     8
# H-bond donors / acceptors	2     8
Physiological charge	-1
Isoelectric point	undefined [data] [plot]
Van der Waals volume (Å3)	403.12
logP (XLOGP3 CHEMAXON ALOGPS)	2.87 [data]   -0.02   1.29
logS (CHEMAXON ALOGPS)	-6.32   -5.62
Molecular surface (Å2)	pol=131.49   nonpol=251.99   tot=383.48   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.39     -2.89     2.50
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.33056   B=0.02908   C=0.02773
Dipole in vacuum (Debye)	17.63     [fig]
COMPUTED MD PROPERTIES
First and second water shells	[data] [plot]
Intramolecular / water H-bonds	[data] [data]
Cluster analysis	[txt] [pdb] [tgz]
Root mean square fluctuation (nm)	mean=0.147   [data] [plot]
Minimal projection area (Å2)	mean=57.1   [data] [plot]
Asphericity	mean=5.049   [data] [plot]
Acylindricity	mean=1.286   [data] [plot]
Kappa2	mean=0.632   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

---

Maintained by G. Malloci

Last modified: 23/09/2015