Geometry & MOs

Info

ID:

481

PubChem CID:

2823

Reduced:

CoPN13O14C62H88 (1)

Stoich.:

ABC13D14E62F88 (1)

Weight, g/mol:

1328.564325

ΔHf, kcal/mol:

-619.02

Dipole, Da:

35.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.972308

Charge, e:

 0

Chem-info

IUPAC name:

cobalt;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O.[Co]

DOS

IR

Vibrations