retrievium

C[C@H](CCC1=c2ccccc2=[NH+]C1)Nc3cc4c([nH+]c3)N([C@H]([C@H]4NC(=O)C)C(=O)OC)CCC(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H](CCC1=c2ccccc2=[NH+]C1)Nc3cc4c([nH+]c3)N([C@H]([C@H]4NC(=O)C)C(=O)OC)CCC(C)C
Molar mass	493.30529
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	8.54621
Number of basis functions	618
Zero Point Vibrational Energy	0.69607
InChI	InChI=1/C28H39N5O3/c1-17(2)12-13-33-26(28(35)36-5)25(32-19(4)34)23-14-21(16-30-27(23)33)31-18(3)10-11-20-15-29-24-9-7-6-8-22(20)24/h6-9,14,16-18,25-26,29-31H,10-13,15H2,1-5H3,(H,32,34)/t18-,25+,26-/m1/s1/f/h32H
Number of occupied orbitals	132
Energy at 0K	-1578.747933
Input SMILES	COC(=O)[C@@H]1N(CCC(C)C)c2c([C@@H]1NC(=O)C)cc(c[nH+]2)N[C@@H](CCC1=c2ccccc2=[NH+]C1)C
Number of orbitals	618
Number of virtual orbitals	486
Standard InChI	InChI=1S/C28H39N5O3/c1-17(2)12-13-33-26(28(35)36-5)25(32-19(4)34)23-14-21(16-30-27(23)33)31-18(3)10-11-20-15-29-24-9-7-6-8-22(20)24/h6-9,14,16-18,25-26,29-31H,10-13,15H2,1-5H3,(H,32,34)/t18-,25+,26-/m1/s1
Total Energy	-1578.713013
Entropy	3.635586D-04
Number of imaginary frequencies	0
Enthalpy	-1578.712069
Standard InChI Key	InChIKey=VNPLUBUUAMQXTB-YKQNXRHISA-N
Final Isomeric SMILES	COC(=O)[C@H]1[C@@H](NC(C)=O)C2=CC(=CN[C]2N1CCC(C)C)N[C@H](C)CCC3=C4C=CC=C[C]4NC3
SMILES	COC(=O)[C@H]1[C@@H](NC(=O)C)[C]2[C]([N]1CCC(C)C)[NH]C=[C]([CH]=2)N[C@@H](CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)C
Gibbs energy	-1578.820464
Thermal correction to Energy	0.73099
Thermal correction to Enthalpy	0.731934
Thermal correction to Gibbs energy	0.62354