retrievium

C[C@@H]1c2c(s/c(=N\C(=O)C[NH+](C)C)/[nH]2)C[C@]3([C@H]1[C@H]([C@H](CC3)[C@H](C)C(=O)N4CCCC4)O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@@H]1c2c(s/c(=N\C(=O)C[NH+](C)C)/[nH]2)C[C@]3([C@H]1[C@H]([C@H](CC3)[C@H](C)C(=O)N4CCCC4)O)C
Molar mass	465.28994
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.41808
Number of basis functions	566
Zero Point Vibrational Energy	0.698613
InChI	InChI=1/C24H41N4O3S/c1-14(22(31)28-10-6-7-11-28)16-8-9-24(3)12-17-20(15(2)19(24)21(16)30)26-23(32-17)25-18(29)13-27(4)5/h14-17,19-21,27,30H,6-13H2,1-5H3,(H,25,26,29)/t14-,15-,16+,17-,19+,20-,21-,24-/m0/s1/f/h26H
Number of occupied orbitals	126
Energy at 0K	-1771.732673
Input SMILES	C[NH+](CC(=O)/N=c\1/[nH]c2c(s1)C[C@]1([C@H]([C@@H]2C)[C@@H](O)[C@H](CC1)[C@@H](C(=O)N1CCCC1)C)C)C
Number of orbitals	566
Number of virtual orbitals	440
Standard InChI	InChI=1S/C24H41N4O3S/c1-14(22(31)28-10-6-7-11-28)16-8-9-24(3)12-17-20(15(2)19(24)21(16)30)26-23(32-17)25-18(29)13-27(4)5/h14-17,19-21,27,30H,6-13H2,1-5H3,(H,25,26,29)/t14-,15-,16+,17-,19+,20-,21-,24-/m0/s1
Total Energy	-1771.701706
Entropy	3.203756D-04
Number of imaginary frequencies	0
Enthalpy	-1771.700762
Standard InChI Key	InChIKey=PZKVBQLDGGKWCP-JHZLWZBJSA-N
Final Isomeric SMILES	C[C@@H]1[C@@H]2N[C]([N]C(=O)C[NH](C)C)S[C@H]2C[C@]3(C)CC[C@@H]([C@H](O)[C@@H]13)[C@H](C)C(=O)N4CCCC4
SMILES	C[NH](C[C]([N][C]1[NH][C@@H]2[C@@H](S1)C[C@]1([C@H]([C@@H]2C)[C@@H](O)[C@H](CC1)[C@@H](C(=O)N1CCCC1)C)C)=O)C
Gibbs energy	-1771.796282
Thermal correction to Energy	0.72958
Thermal correction to Enthalpy	0.730524
Thermal correction to Gibbs energy	0.635004