CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6854 (3101)

Formula C₄H₈S₂

MW 120.23

InChIKey XNZOTQPMYMCTBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 6

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 2.37

logP 2.1836

PSA 50.6

MR 36.05

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.71896

PM7_Total_Energy_ev -952.56313

PM7_Electronic_Energy_ev -3790.51144

PM7_Dipole_Debye 2.18369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 156.43

PM7_COSMO_Volue_cubic_ang 153.54

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.9703157021169986

OPENEYE_Name 3-(methyldisulfanyl)prop-1-ene

SMILES C=CCSSC

Canonical_SMILES CSSCC=C

InChI 1/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3

InChI_3D 1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3

AuxInfo 1/0/N:1,3,2,4,5,6/rA:14nCCCCSSHHHHHHHH/rB:d1;;s2;s3;s4s5;s1;s1;s2;s3;s3;s3;s4;s4;/rC:;1,0,0;2,3.4641,0;1.5,.866,0;1.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.567,3.7141,0;2.433,3.2141,0;2.25,3.8971,0;1.067,1.116,0;1.933,.616,0;

Duplicates ChEBI6854

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6854.sdf

Formula	C₄H₈S₂
MW	120.23
InChIKey	XNZOTQPMYMCTBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	6
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	2.37
logP	2.1836
PSA	50.6
MR	36.05
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.71896
PM7_Total_Energy_ev	-952.56313
PM7_Electronic_Energy_ev	-3790.51144
PM7_Dipole_Debye	2.18369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	156.43
PM7_COSMO_Volue_cubic_ang	153.54
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.9703157021169986
OPENEYE_Name	3-(methyldisulfanyl)prop-1-ene
SMILES	C=CCSSC
Canonical_SMILES	CSSCC=C
InChI	1/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
InChI_3D	1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
AuxInfo	1/0/N:1,3,2,4,5,6/rA:14nCCCCSSHHHHHHHH/rB:d1;;s2;s3;s4s5;s1;s1;s2;s3;s3;s3;s4;s4;/rC:;1,0,0;2,3.4641,0;1.5,.866,0;1.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.567,3.7141,0;2.433,3.2141,0;2.25,3.8971,0;1.067,1.116,0;1.933,.616,0;
Duplicates	ChEBI6854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6854.sdf