retrievium

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@H]2c3ccccc3[N+](=O)[O-])CCO)[O-]

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@H]2c3ccccc3[N+](=O)[O-])CCO)[O-]
mol_mass	453.16618
pressure	1
basis_set	6-31G(d)
homo_lumo	9.19547
basis_count	545
energy_zpve	0.497122
final_inchi	InChI=1/C24H25N2O7/c1-3-4-13-33-19-10-9-16(14-15(19)2)22(28)20-21(25(11-12-27)24(30)23(20)29)17-7-5-6-8-18(17)26(31)32/h5-10,14,21,27H,3-4,11-13H2,1-2H3/t21-/m0/s1
num_occ_orb	120
energy_at_0k	-1555.760016
input_smiles	CCCCOc1ccc(cc1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccccc1[N+](=O)[O-])CCO
num_orbitals	545
num_virt_orb	425
final_std_inchi	InChI=1S/C24H25N2O7/c1-3-4-13-33-19-10-9-16(14-15(19)2)22(28)20-21(25(11-12-27)24(30)23(20)29)17-7-5-6-8-18(17)26(31)32/h5-10,14,21,27H,3-4,11-13H2,1-2H3/t21-/m0/s1
energy_thermochem	-1555.730291
entropy_thermochem	3.214154D-04
num_imaginary_freq	0
enthalpy_thermochem	-1555.729347
final_std_inchi_key	InChIKey=ACLVWXQXLMKQLN-NRFANRHFSA-N
final_isomeric_smiles	CCCCO[C]1[CH][CH][C]([CH][C]1C)C(=O)[C]2[C@H]([C]3[CH][CH][CH][CH][C]3N([O])[O])N(CCO)C(=O)C2=O
final_canonical_smiles	CCCCO[C]1[CH][CH][C]([CH][C]1C)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][CH][CH][C]1[N]([O])[O])CCO)=O
gibbs_energy_thermochem	-1555.825177
thermal_correction_to_energy	0.526847
thermal_correction_to_enthalpy	0.527791
thermal_correction_to_gibbs_energy	0.431961