retrievium

COc1ccc(cc1OC)[C@H]2CC3=C([C@H](Nc4ccccc4N3)c5ccc(c(c5)[N+](=O)[O-])O)C(=O)C2

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	COc1ccc(cc1OC)[C@H]2CC3=C([C@H](Nc4ccccc4N3)c5ccc(c(c5)[N+](=O)[O-])O)C(=O)C2
mol_mass	487.17434
pressure	1
basis_set	6-31G(d)
homo_lumo	9.50187
basis_count	590
energy_zpve	0.523326
final_inchi	InChI=1/C27H25N3O6/c1-35-24-10-8-15(14-25(24)36-2)17-11-20-26(23(32)13-17)27(29-19-6-4-3-5-18(19)28-20)16-7-9-22(31)21(12-16)30(33)34/h3-10,12,14,17,27-29,31H,11,13H2,1-2H3/t17-,27+/m0/s1
num_occ_orb	128
energy_at_0k	-1648.846846
input_smiles	COc1ccc(cc1OC)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(c(c1)[N+](=O)[O-])O
num_orbitals	590
num_virt_orb	462
final_std_inchi	InChI=1S/C27H25N3O6/c1-35-24-10-8-15(14-25(24)36-2)17-11-20-26(23(32)13-17)27(29-19-6-4-3-5-18(19)28-20)16-7-9-22(31)21(12-16)30(33)34/h3-10,12,14,17,27-29,31H,11,13H2,1-2H3/t17-,27+/m0/s1
energy_thermochem	-1648.817919
entropy_thermochem	3.141942D-04
num_imaginary_freq	0
enthalpy_thermochem	-1648.816975
final_std_inchi_key	InChIKey=AWXFXQWURIPOFP-CBZJRKILSA-N
final_isomeric_smiles	CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2CC(=O)C3=C(C2)N[C]4[CH][CH][CH][CH][C]4N[C@@H]3[C]5[CH][CH][C](O)[C]([CH]5)N([O])[O]
final_canonical_smiles	CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]1CC(=O)C2=C(C1)N[C]1[CH][CH][CH][CH][C]1N[C@@H]2[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])O
gibbs_energy_thermochem	-1648.910652
thermal_correction_to_energy	0.552253
thermal_correction_to_enthalpy	0.553197
thermal_correction_to_gibbs_energy	0.45952