retrievium

C[C@@H](c1nnc(n1CC=C)S[C@H](C)C(=O)Nc2ccc(cc2)NC(=O)C)NC(=O)c3ccc(cc3)Cl

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@@H](c1nnc(n1CC=C)S[C@H](C)C(=O)Nc2ccc(cc2)NC(=O)C)NC(=O)c3ccc(cc3)Cl
mol_mass	526.15539
pressure	1
basis_set	6-31G(d)
homo_lumo	10.53562
basis_count	602
energy_zpve	0.535143
final_inchi	InChI=1/C25H27ClN6O3S/c1-5-14-32-22(15(2)27-24(35)18-6-8-19(26)9-7-18)30-31-25(32)36-16(3)23(34)29-21-12-10-20(11-13-21)28-17(4)33/h5-13,15-16H,1,14H2,2-4H3,(H,27,35)(H,28,33)(H,29,34)/t15-,16+/m0/s1/f/h27-29H
num_occ_orb	138
energy_at_0k	-2370.194358
input_smiles	C=CCn1c(S[C@@H](C(=O)Nc2ccc(cc2)NC(=O)C)C)nnc1[C@@H](NC(=O)c1ccc(cc1)Cl)C
num_orbitals	602
num_virt_orb	464
final_std_inchi	InChI=1S/C25H27ClN6O3S/c1-5-14-32-22(15(2)27-24(35)18-6-8-19(26)9-7-18)30-31-25(32)36-16(3)23(34)29-21-12-10-20(11-13-21)28-17(4)33/h5-13,15-16H,1,14H2,2-4H3,(H,27,35)(H,28,33)(H,29,34)/t15-,16+/m0/s1
energy_thermochem	-2370.16002
entropy_thermochem	3.799933D-04
num_imaginary_freq	0
enthalpy_thermochem	-2370.159076
final_std_inchi_key	InChIKey=VEZQRIKSURVUDH-JKSUJKDBSA-N
final_isomeric_smiles	C[C@H](NC(=O)[C]1[CH][CH][C](Cl)[CH][CH]1)[C]2[N][N][C](S[C@H](C)C(=O)N[C]3[CH][CH][C]([CH][CH]3)NC(C)=O)N2CC=C
final_canonical_smiles	C=CCN1[C]([N][N][C]1[C@@H](NC(=O)[C]1[CH][CH][C]([CH][CH]1)Cl)C)S[C@@H](C(=O)N[C]1[CH][CH][C]([CH][CH]1)NC(=O)C)C
gibbs_energy_thermochem	-2370.272371
thermal_correction_to_energy	0.56948
thermal_correction_to_enthalpy	0.570424
thermal_correction_to_gibbs_energy	0.457129