retrievium

Cc1ccc(c(c1)OCc2nnc(n2N)S[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)C(C)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	Cc1ccc(c(c1)OCc2nnc(n2N)S[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)C(C)C
mol_mass	465.21985
pressure	1
basis_set	6-31G(d)
homo_lumo	11.73046
basis_count	561
energy_zpve	0.57205
final_inchi	InChI=1/C25H31N5O2S/c1-15(2)20-11-10-16(3)12-22(20)32-14-23-27-28-25(30(23)26)33-18(5)24(31)29-17(4)13-19-8-6-7-9-21(19)29/h6-12,15,17-18H,13-14,26H2,1-5H3/t17-,18-/m0/s1
num_occ_orb	124
energy_at_0k	-1783.6239
input_smiles	Cc1ccc(c(c1)OCc1nnc(n1N)S[C@H](C(=O)N1[C@@H](C)Cc2c1cccc2)C)C(C)C
num_orbitals	561
num_virt_orb	437
final_std_inchi	InChI=1S/C25H31N5O2S/c1-15(2)20-11-10-16(3)12-22(20)32-14-23-27-28-25(30(23)26)33-18(5)24(31)29-17(4)13-19-8-6-7-9-21(19)29/h6-12,15,17-18H,13-14,26H2,1-5H3/t17-,18-/m0/s1
energy_thermochem	-1783.592863
entropy_thermochem	3.352071D-04
num_imaginary_freq	0
enthalpy_thermochem	-1783.591919
final_std_inchi_key	InChIKey=SYHSPMSMOIMOJG-ROUUACIJSA-N
final_isomeric_smiles	C[C]1[CH][CH][C]([C]([CH]1)OCC2=N[N][C](S[C@@H](C)C(=O)N3[C]4[CH][CH][CH][CH][C]4C[C@@H]3C)N2N)C(C)C
final_canonical_smiles	C[C]1[CH][CH][C]([C]([CH]1)OCC1=[N][N][C](N1N)S[C@H](C(=O)N1[C@@H](C)C[C]2[C]1[CH][CH][CH][CH]2)C)C(C)C
gibbs_energy_thermochem	-1783.691861
thermal_correction_to_energy	0.603087
thermal_correction_to_enthalpy	0.604032
thermal_correction_to_gibbs_energy	0.504089