CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185190_s0 (99847)

Formula C₅H₈OS₂

MW 148.24

InChIKey OEBJHVCWENCTLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.7291

PSA 67.67

MR 39.417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.05162

PM7_Total_Energy_ev -1371.36758

PM7_Electronic_Energy_ev -6196.095

PM7_Dipole_Debye 2.46339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 164.03

PM7_COSMO_Volue_cubic_ang 168.92

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 3.1434481994459835

OPENEYE_Name 1-[(3~{S})-dithiolan-3-yl]ethanone

SMILES C(=O)(C1CCSS1)C

Canonical_SMILES CC(=O)[C@@H]1CCSS1

InChI 1/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3

InChI_3D 1S/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3/t5-/m0/s1

AuxInfo 1/0/N:5,2,3,1,4,6,7,8/rA:16cCCCCCOSSHHHHHHHH/rB:;s2;s1s2;s1;d1;s3;s4s7;s2;s2;s3;s3;s4;s5;s5;s5;/rC:-1.9056,.241,0;;1.0015,0,0;-.3065,.9518,0;-2.7143,.8292,0;-2.0108,-.7535,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-2.4202,1.2336,0;-3.0084,.4249,0;-3.1186,1.1234,0;

Duplicates ChEBI185190_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185190_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185190_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185190_s0.sdf

Formula	C₅H₈OS₂
MW	148.24
InChIKey	OEBJHVCWENCTLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.7291
PSA	67.67
MR	39.417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.05162
PM7_Total_Energy_ev	-1371.36758
PM7_Electronic_Energy_ev	-6196.095
PM7_Dipole_Debye	2.46339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	164.03
PM7_COSMO_Volue_cubic_ang	168.92
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	3.1434481994459835
OPENEYE_Name	1-[(3~{S})-dithiolan-3-yl]ethanone
SMILES	C(=O)(C1CCSS1)C
Canonical_SMILES	CC(=O)[C@@H]1CCSS1
InChI	1/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3
InChI_3D	1S/C5H8OS2/c1-4(6)5-2-3-7-8-5/h5H,2-3H2,1H3/t5-/m0/s1
AuxInfo	1/0/N:5,2,3,1,4,6,7,8/rA:16cCCCCCOSSHHHHHHHH/rB:;s2;s1s2;s1;d1;s3;s4s7;s2;s2;s3;s3;s4;s5;s5;s5;/rC:-1.9056,.241,0;;1.0015,0,0;-.3065,.9518,0;-2.7143,.8292,0;-2.0108,-.7535,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-2.4202,1.2336,0;-3.0084,.4249,0;-3.1186,1.1234,0;
Duplicates	ChEBI185190_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185190_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185190_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185190_s0.sdf