retrievium

CCCC[C@@H](C[NH+](Cc1c(nn(c1Oc2cccc(c2)F)c3ccccc3)C)CC(C)C)O

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CCCC[C@@H](C[NH+](Cc1c(nn(c1Oc2cccc(c2)F)c3ccccc3)C)CC(C)C)O
mol_mass	454.28698
pressure	1
basis_set	6-31G(d)
homo_lumo	11.99631
basis_count	569
energy_zpve	0.650093
final_inchi	InChI=1/C27H37FN3O2/c1-5-6-14-24(32)18-30(17-20(2)3)19-26-21(4)29-31(23-12-8-7-9-13-23)27(26)33-25-15-10-11-22(28)16-25/h7-13,15-16,20,24,30,32H,5-6,14,17-19H2,1-4H3/t24-/m0/s1
num_occ_orb	122
energy_at_0k	-1455.628744
input_smiles	CCCC[C@@H](C[NH+](Cc1c(C)nn(c1Oc1cccc(c1)F)c1ccccc1)CC(C)C)O
num_orbitals	569
num_virt_orb	447
final_std_inchi	InChI=1S/C27H37FN3O2/c1-5-6-14-24(32)18-30(17-20(2)3)19-26-21(4)29-31(23-12-8-7-9-13-23)27(26)33-25-15-10-11-22(28)16-25/h7-13,15-16,20,24,30,32H,5-6,14,17-19H2,1-4H3/t24-/m0/s1
energy_thermochem	-1455.596673
entropy_thermochem	3.427268D-04
num_imaginary_freq	0
enthalpy_thermochem	-1455.595728
final_std_inchi_key	InChIKey=SWBHVQCRUNFGII-DEOSSOPVSA-N
final_isomeric_smiles	CCCC[C@H](O)C[NH](C[C]1[C](C)[N]N([C]2[CH][CH][CH][CH][CH]2)[C]1O[C]3[CH][CH][CH][C](F)[CH]3)CC(C)C
final_canonical_smiles	CCCC[C@@H](C[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][CH][C]([CH]1)F)[C]1[CH][CH][CH][CH][CH]1)C)CC(C)C)O
gibbs_energy_thermochem	-1455.697912
thermal_correction_to_energy	0.682164
thermal_correction_to_enthalpy	0.683108
thermal_correction_to_gibbs_energy	0.580925