retrievium

Cc1ccc(cc1C)c2csc3c2c(=O)n(c(n3)S[C@@H](C)c4nnc(o4)c5ccccc5)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	Cc1ccc(cc1C)c2csc3c2c(=O)n(c(n3)S[C@@H](C)c4nnc(o4)c5ccccc5)C
mol_mass	474.11842
pressure	1
basis_set	6-31G(d)
homo_lumo	10.28283
basis_count	547
energy_zpve	0.458071
final_inchi	InChI=1/C25H22N4O2S2/c1-14-10-11-18(12-15(14)2)19-13-32-23-20(19)24(30)29(4)25(26-23)33-16(3)21-27-28-22(31-21)17-8-6-5-7-9-17/h5-13,16H,1-4H3/t16-/m0/s1
num_occ_orb	124
energy_at_0k	-2121.615985
input_smiles	C[C@@H](c1nnc(o1)c1ccccc1)Sc1nc2scc(c2c(=O)n1C)c1ccc(c(c1)C)C
num_orbitals	547
num_virt_orb	423
final_std_inchi	InChI=1S/C25H22N4O2S2/c1-14-10-11-18(12-15(14)2)19-13-32-23-20(19)24(30)29(4)25(26-23)33-16(3)21-27-28-22(31-21)17-8-6-5-7-9-17/h5-13,16H,1-4H3/t16-/m0/s1
energy_thermochem	-2121.587893
entropy_thermochem	3.103069D-04
num_imaginary_freq	0
enthalpy_thermochem	-2121.586949
final_std_inchi_key	InChIKey=IRUKDPWERFQMTC-INIZCTEOSA-N
final_isomeric_smiles	C[C]1[CH][CH][C]([CH][C]1C)C2=CS[C]3[N][C](S[C@@H](C)c4oc(nn4)[C]5[CH][CH][CH][CH][CH]5)N(C)C(=O)[C]23
final_canonical_smiles	C[C@@H](c1nnc(o1)[C]1[CH][CH][CH][CH][CH]1)S[C]1[N][C]2SC=[C]([C]2C(=O)N1C)[C]1[CH][CH][C]([C]([CH]1)C)C
gibbs_energy_thermochem	-2121.679467
thermal_correction_to_energy	0.486164
thermal_correction_to_enthalpy	0.487108
thermal_correction_to_gibbs_energy	0.394589