CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48458 (13993)

Formula C₄H₈S

MW 88.17

InChIKey RAOIDOHSFRTOEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 13

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 1.34

logP 1.5134

PSA 25.3

MR 26.819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.37611

PM7_Total_Energy_ev -776.42696

PM7_Electronic_Energy_ev -3131.64406

PM7_Dipole_Debye 2.26396

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev 0.155

PM7_COSMO_Area_square_ang 123.02

PM7_COSMO_Volue_cubic_ang 114.61

PM7_Electron_Affinity_ev -0.155

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.1145

PM7_Electronigativity_ev 4.1145

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 1.9825635613069446

OPENEYE_Name tetrahydrothiophene

SMILES C1CCSC1

Canonical_SMILES C1CCCS1

InChI 1/C4H8S/c1-2-4-5-3-1/h1-4H2

InChI_3D 1S/C4H8S/c1-2-4-5-3-1/h1-4H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:13nCCCCSHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI48458

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48458.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48458.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48458.sdf

Formula	C₄H₈S
MW	88.17
InChIKey	RAOIDOHSFRTOEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	13
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	1.34
logP	1.5134
PSA	25.3
MR	26.819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.37611
PM7_Total_Energy_ev	-776.42696
PM7_Electronic_Energy_ev	-3131.64406
PM7_Dipole_Debye	2.26396
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	0.155
PM7_COSMO_Area_square_ang	123.02
PM7_COSMO_Volue_cubic_ang	114.61
PM7_Electron_Affinity_ev	-0.155
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.1145
PM7_Electronigativity_ev	4.1145
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	1.9825635613069446
OPENEYE_Name	tetrahydrothiophene
SMILES	C1CCSC1
Canonical_SMILES	C1CCCS1
InChI	1/C4H8S/c1-2-4-5-3-1/h1-4H2
InChI_3D	1S/C4H8S/c1-2-4-5-3-1/h1-4H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:13nCCCCSHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI48458
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48458.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48458.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48458.sdf