CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179055_s0 (95111)

Formula C₄H₁₀S₂

MW 122.24

InChIKey XMEPRJBZFCWFKN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 1.6246

PSA 77.6

MR 37.2

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.33987

PM7_Total_Energy_ev -980.26168

PM7_Electronic_Energy_ev -4265.98518

PM7_Dipole_Debye 2.57915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 159.05

PM7_COSMO_Volue_cubic_ang 159.38

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.4957085142588897

OPENEYE_Name (3~{R})-butane-1,3-dithiol

SMILES CC(CCS)S

Canonical_SMILES SCC[C@H](S)C

InChI 1/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

InChI_3D 1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:16cCCCCSSHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,2,0;0,3,0;0,1,0;0,4,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;.5,1,0;-.433,4.25,0;-1.25,.567,0;

Duplicates ChEBI179055_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179055_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179055_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179055_s0.sdf

Formula	C₄H₁₀S₂
MW	122.24
InChIKey	XMEPRJBZFCWFKN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	1.6246
PSA	77.6
MR	37.2
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.33987
PM7_Total_Energy_ev	-980.26168
PM7_Electronic_Energy_ev	-4265.98518
PM7_Dipole_Debye	2.57915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	159.05
PM7_COSMO_Volue_cubic_ang	159.38
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.4957085142588897
OPENEYE_Name	(3~{R})-butane-1,3-dithiol
SMILES	CC(CCS)S
Canonical_SMILES	SCC[C@H](S)C
InChI	1/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChI_3D	1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:16cCCCCSSHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,2,0;0,3,0;0,1,0;0,4,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;.5,1,0;-.433,4.25,0;-1.25,.567,0;
Duplicates	ChEBI179055_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179055_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179055_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179055_s0.sdf