CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38829 (12498)

Formula C₃H₈S₂

MW 108.22

InChIKey VRQFYSHDLYCPRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.6268

PSA 64.1

MR 32.055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.06425

PM7_Total_Energy_ev -830.08222

PM7_Electronic_Energy_ev -3086.67207

PM7_Dipole_Debye 3.42829

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 145.59

PM7_COSMO_Volue_cubic_ang 136.02

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.4385293490186517

OPENEYE_Name ethylsulfanylmethanethiol

SMILES CCSCS

Canonical_SMILES CCSCS

InChI 1/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3

InChI_3D 1S/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3

AuxInfo 1/0/N:1,2,3,4,5/rA:13nCCCSSHHHHHHHH/rB:s1;;s3;s2s3;s1;s1;s1;s2;s2;s3;s3;s4;/rC:;0,1,0;0,3,0;0,4,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;.5,3,0;-.5,3,0;-.433,4.25,0;

Duplicates ChEBI38829

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38829.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38829.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38829.sdf

Formula	C₃H₈S₂
MW	108.22
InChIKey	VRQFYSHDLYCPRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.6268
PSA	64.1
MR	32.055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.06425
PM7_Total_Energy_ev	-830.08222
PM7_Electronic_Energy_ev	-3086.67207
PM7_Dipole_Debye	3.42829
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	145.59
PM7_COSMO_Volue_cubic_ang	136.02
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.4385293490186517
OPENEYE_Name	ethylsulfanylmethanethiol
SMILES	CCSCS
Canonical_SMILES	CCSCS
InChI	1/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3
InChI_3D	1S/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3
AuxInfo	1/0/N:1,2,3,4,5/rA:13nCCCSSHHHHHHHH/rB:s1;;s3;s2s3;s1;s1;s1;s2;s2;s3;s3;s4;/rC:;0,1,0;0,3,0;0,4,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;.5,3,0;-.5,3,0;-.433,4.25,0;
Duplicates	ChEBI38829
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38829.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38829.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38829.sdf