retrievium

CCC[C@@H](C)NC(=O)[C@H]1CCC[NH+](C1)CCC(=O)Nc2cc(ccc2Cl)S(=O)(=O)N(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CCC[C@@H](C)NC(=O)[C@H]1CCC[NH+](C1)CCC(=O)Nc2cc(ccc2Cl)S(=O)(=O)N(C)C
Molar mass	487.21458
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.94597
Number of basis functions	560
Zero Point Vibrational Energy	0.626417
InChI	InChI=1/C22H36ClN4O4S/c1-5-7-16(2)24-22(29)17-8-6-12-27(15-17)13-11-21(28)25-20-14-18(9-10-19(20)23)32(30,31)26(3)4/h9-10,14,16-17,27H,5-8,11-13,15H2,1-4H3,(H,24,29)(H,25,28)/t16-,17+/m1/s1/f/h24-25H
Number of occupied orbitals	130
Energy at 0K	-2227.441282
Input SMILES	CCC[C@H](NC(=O)[C@H]1CCC[NH+](C1)CCC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N(C)C)C
Number of orbitals	560
Number of virtual orbitals	430
Standard InChI	InChI=1S/C22H36ClN4O4S/c1-5-7-16(2)24-22(29)17-8-6-12-27(15-17)13-11-21(28)25-20-14-18(9-10-19(20)23)32(30,31)26(3)4/h9-10,14,16-17,27H,5-8,11-13,15H2,1-4H3,(H,24,29)(H,25,28)/t16-,17+/m1/s1
Total Energy	-2227.408192
Entropy	3.567634D-04
Number of imaginary frequencies	0
Enthalpy	-2227.407248
Standard InChI Key	InChIKey=AATRIWIHPDGWQX-SJORKVTESA-N
Final Isomeric SMILES	CCC[C@@H](C)NC(=O)[C@H]1CCC[NH](CCC(=O)N[C]2[CH][C]([CH][CH][C]2Cl)[S](=O)(=O)N(C)C)C1
SMILES	CCC[C@H]([NH][C](=O)[C@H]1CCC[NH](C1)CCC(=O)N[C]1[CH][C]([CH][CH][C]1Cl)S(=O)(=O)N(C)C)C
Gibbs energy	-2227.513617
Thermal correction to Energy	0.659507
Thermal correction to Enthalpy	0.660451
Thermal correction to Gibbs energy	0.554082