CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27710 (7776)

Formula C₄H₁₀S

MW 90.18

InChIKey LJSQFQKUNVCTIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 5

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 1.71

logP 1.7594

PSA 25.3

MR 28.933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.39158

PM7_Total_Energy_ev -803.46501

PM7_Electronic_Energy_ev -3206.29246

PM7_Dipole_Debye 1.77996

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev 0.285

PM7_COSMO_Area_square_ang 139.54

PM7_COSMO_Volue_cubic_ang 127.69

PM7_Electron_Affinity_ev -0.285

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.0445

PM7_Electronigativity_ev 4.0445

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 1.8891304134426607

OPENEYE_Name ethylsulfanylethane

SMILES CCSCC

Canonical_SMILES CCSCC

InChI 1/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3

InChI_3D 1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:15nCCCCSHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;3,1,0;0,1,0;2,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;3,1.5,0;3,.5,0;3.5,1,0;0,1.5,0;-.5,1,0;2,.5,0;2,1.5,0;

Duplicates ChEBI27710

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27710.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27710.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27710.sdf

Formula	C₄H₁₀S
MW	90.18
InChIKey	LJSQFQKUNVCTIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	5
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	1.71
logP	1.7594
PSA	25.3
MR	28.933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.39158
PM7_Total_Energy_ev	-803.46501
PM7_Electronic_Energy_ev	-3206.29246
PM7_Dipole_Debye	1.77996
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	0.285
PM7_COSMO_Area_square_ang	139.54
PM7_COSMO_Volue_cubic_ang	127.69
PM7_Electron_Affinity_ev	-0.285
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.0445
PM7_Electronigativity_ev	4.0445
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	1.8891304134426607
OPENEYE_Name	ethylsulfanylethane
SMILES	CCSCC
Canonical_SMILES	CCSCC
InChI	1/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
InChI_3D	1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:15nCCCCSHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;3,1,0;0,1,0;2,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;3,1.5,0;3,.5,0;3.5,1,0;0,1.5,0;-.5,1,0;2,.5,0;2,1.5,0;
Duplicates	ChEBI27710
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27710.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27710.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27710.sdf