retrievium

CCCOc1ccc(cc1)N(CC(=O)Nc2ccccc2C(=O)N3CCCCC3)S(=O)(=O)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CCCOc1ccc(cc1)N(CC(=O)Nc2ccccc2C(=O)N3CCCCC3)S(=O)(=O)C
mol_mass	473.19844
pressure	1
basis_set	6-31G(d)
homo_lumo	11.47522
basis_count	561
energy_zpve	0.572193
final_inchi	InChI=1/C24H31N3O5S/c1-3-17-32-20-13-11-19(12-14-20)27(33(2,30)31)18-23(28)25-22-10-6-5-9-21(22)24(29)26-15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-18H2,1-2H3,(H,25,28)/f/h25H
num_occ_orb	126
energy_at_0k	-1861.452077
input_smiles	CCCOc1ccc(cc1)N(S(=O)(=O)C)CC(=O)Nc1ccccc1C(=O)N1CCCCC1
num_orbitals	561
num_virt_orb	435
final_std_inchi	InChI=1S/C24H31N3O5S/c1-3-17-32-20-13-11-19(12-14-20)27(33(2,30)31)18-23(28)25-22-10-6-5-9-21(22)24(29)26-15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-18H2,1-2H3,(H,25,28)
energy_thermochem	-1861.421912
entropy_thermochem	3.296663D-04
num_imaginary_freq	0
enthalpy_thermochem	-1861.420967
final_std_inchi_key	InChIKey=LRJSVKGMJMZNFF-UHFFFAOYSA-N
final_isomeric_smiles	CCCO[C]1[CH][CH][C]([CH][CH]1)N(CC(=O)N[C]2[CH][CH][CH][CH][C]2C(=O)N3CCCCC3)[S](C)(=O)=O
final_canonical_smiles	CCCO[C]1[CH][CH][C]([CH][CH]1)N(S(=O)(=O)C)CC(=O)N[C]1[CH][CH][CH][CH][C]1C(=O)N1CCCCC1
gibbs_energy_thermochem	-1861.519257
thermal_correction_to_energy	0.602358
thermal_correction_to_enthalpy	0.603302
thermal_correction_to_gibbs_energy	0.505013