CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6408 (2803)

Formula C₂H₄S₅

MW 188.35

InChIKey DZKOKXZNCDGVRY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.326

PSA 126.5

MR 47.569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.0283

PM7_Total_Energy_ev -1183.80855

PM7_Electronic_Energy_ev -4744.69495

PM7_Dipole_Debye 1.16099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -1.642

PM7_COSMO_Area_square_ang 168.33

PM7_COSMO_Volue_cubic_ang 182.28

PM7_Electron_Affinity_ev 1.642

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 7.343

PM7_Global_Hardness_ev 3.6715

PM7_Global_Softness_ev 0.2723682418629988

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -0.917875

PM7_Electrophilicity_ev 3.844924724227155

OPENEYE_Name 1,2,3,5,6-pentathiepane

SMILES C1SSCSSS1

Canonical_SMILES S1CSSCSS1

InChI 1/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2

InChI_3D 1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:11nCCSSSSSHHHH/rB:;s1;s2s3;s1;s2;s5s6;s1;s1;s2;s2;/rC:-.9028,.446,0;-.4188,-1.7552,0;;.2173,-.9792,0;-1.8095,.0242,0;-1.4246,-1.748,0;-2.0443,-.9551,0;-1.2097,.8407,0;-.5867,.8334,0;.0292,-1.9772,0;-.5346,-2.2416,0;

Duplicates ChEBI6408

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6408.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6408.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6408.sdf

Formula	C₂H₄S₅
MW	188.35
InChIKey	DZKOKXZNCDGVRY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.326
PSA	126.5
MR	47.569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.0283
PM7_Total_Energy_ev	-1183.80855
PM7_Electronic_Energy_ev	-4744.69495
PM7_Dipole_Debye	1.16099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-1.642
PM7_COSMO_Area_square_ang	168.33
PM7_COSMO_Volue_cubic_ang	182.28
PM7_Electron_Affinity_ev	1.642
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	7.343
PM7_Global_Hardness_ev	3.6715
PM7_Global_Softness_ev	0.2723682418629988
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-0.917875
PM7_Electrophilicity_ev	3.844924724227155
OPENEYE_Name	1,2,3,5,6-pentathiepane
SMILES	C1SSCSSS1
Canonical_SMILES	S1CSSCSS1
InChI	1/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2
InChI_3D	1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:11nCCSSSSSHHHH/rB:;s1;s2s3;s1;s2;s5s6;s1;s1;s2;s2;/rC:-.9028,.446,0;-.4188,-1.7552,0;;.2173,-.9792,0;-1.8095,.0242,0;-1.4246,-1.748,0;-2.0443,-.9551,0;-1.2097,.8407,0;-.5867,.8334,0;.0292,-1.9772,0;-.5346,-2.2416,0;
Duplicates	ChEBI6408
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6408.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6408.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6408.sdf