CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45738 (13555)

Formula C₆H₁₂O₄S

MW 180.22

InChIKey OLVVOVIFTBSBBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP -1.2116

PSA 95.22

MR 41.0034

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.45077

PM7_Total_Energy_ev -2256.83607

PM7_Electronic_Energy_ev -11633.36507

PM7_Dipole_Debye 3.02018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 195.96

PM7_COSMO_Volue_cubic_ang 200.25

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.136

PM7_Electronigativity_ev 4.136

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 1.9831319267331324

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S})-5-(methylsulfanylmethyl)tetrahydrofuran-2,3,4-triol

SMILES C1(C(C(OC1CSC)O)O)O

Canonical_SMILES CSC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3

InChI_3D 1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1

AuxInfo 1/0/N:5,6,3,1,2,4,8,9,10,7,11/rA:23cCCCCCCOOOOSHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s3s4;s1;s2;s4;s5s6;s1;s2;s3;s4;s5;s5;s5;s6;s6;s8;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8102,3.5477,0;-.8077,1.8171,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.309,2.6824,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.3775,3.7984,0;-2.2429,3.2971,0;-2.0608,3.9804,0;-.3751,2.0677,0;-1.2404,1.5665,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;

Duplicates ChEBI45738;ChEBI78440_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45738.sdf

Formula	C₆H₁₂O₄S
MW	180.22
InChIKey	OLVVOVIFTBSBBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	-1.2116
PSA	95.22
MR	41.0034
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.45077
PM7_Total_Energy_ev	-2256.83607
PM7_Electronic_Energy_ev	-11633.36507
PM7_Dipole_Debye	3.02018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	195.96
PM7_COSMO_Volue_cubic_ang	200.25
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.136
PM7_Electronigativity_ev	4.136
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	1.9831319267331324
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S})-5-(methylsulfanylmethyl)tetrahydrofuran-2,3,4-triol
SMILES	C1(C(C(OC1CSC)O)O)O
Canonical_SMILES	CSC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3
InChI_3D	1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1
AuxInfo	1/0/N:5,6,3,1,2,4,8,9,10,7,11/rA:23cCCCCCCOOOOSHHHHHHHHHHHH/rB:s1;s1;s2;;s3;s3s4;s1;s2;s4;s5s6;s1;s2;s3;s4;s5;s5;s5;s6;s6;s8;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8102,3.5477,0;-.8077,1.8171,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.309,2.6824,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.3775,3.7984,0;-2.2429,3.2971,0;-2.0608,3.9804,0;-.3751,2.0677,0;-1.2404,1.5665,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;
Duplicates	ChEBI45738;ChEBI78440_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45738.sdf