CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27894_t1 (7897)

Formula C₃H₅O₆S

MW 169.13

InChIKey LXDOFBDOXYQQHK-BIPJPAKFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.49

logP -0.5536

PSA 109.28

MR 29.5176

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.71796

PM7_Total_Energy_ev -2386.67889

PM7_Electronic_Energy_ev -10168.55632

PM7_Dipole_Debye 5.44085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.376

PM7_LUMO_Energy_ev 3.402

PM7_COSMO_Area_square_ang 159.24

PM7_COSMO_Volue_cubic_ang 157.9

PM7_Electron_Affinity_ev -3.402

PM7_Ionization_Energy_ev 6.376

PM7_Energy_Gap_ev 9.778

PM7_Global_Hardness_ev 4.889

PM7_Global_Softness_ev 0.2045408058907752

PM7_Chemical_Potential_ev -1.487

PM7_Electronigativity_ev 1.487

PM7_Back_Donation_Energy_ev -1.22225

PM7_Electrophilicity_ev 0.22613714461034976

OPENEYE_Name [(2~{S})-2-hydroxy-3-oxo-propyl] sulfate

SMILES C(C=O)(COS(=O)(=O)[O-])O

Canonical_SMILES O=C[C@H](COS(=O)(=O)O)O

InChI 1/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1/fC3H5O6S/q-1

InChI_3D 1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H,6,7,8)/t3-/m1/s1

AuxInfo 1/1/N:2,3,1,7,4,5,6,8,9,10/E:(6,7,8)/F:m/E:m/CRV:10.6/rA:15cCCCOOOOO-OSHHHHH/rB:s1;s1;s1;;;d2;;s3;d5d6s8s9;s1;s2;s3;s3;s4;/rC:;1,0,0;-1,0,0;0,-1,0;-3,-1,0;-3,1,0;1.5,-.866,0;-4,0,0;-2,0,0;-3,0,0;0,.5,0;1.25,.433,0;-1,-.5,0;-1,.5,0;.433,-1.25,0;

Duplicates ChEBI27894_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t1.sdf

Formula	C₃H₅O₆S
MW	169.13
InChIKey	LXDOFBDOXYQQHK-BIPJPAKFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.49
logP	-0.5536
PSA	109.28
MR	29.5176
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.71796
PM7_Total_Energy_ev	-2386.67889
PM7_Electronic_Energy_ev	-10168.55632
PM7_Dipole_Debye	5.44085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.376
PM7_LUMO_Energy_ev	3.402
PM7_COSMO_Area_square_ang	159.24
PM7_COSMO_Volue_cubic_ang	157.9
PM7_Electron_Affinity_ev	-3.402
PM7_Ionization_Energy_ev	6.376
PM7_Energy_Gap_ev	9.778
PM7_Global_Hardness_ev	4.889
PM7_Global_Softness_ev	0.2045408058907752
PM7_Chemical_Potential_ev	-1.487
PM7_Electronigativity_ev	1.487
PM7_Back_Donation_Energy_ev	-1.22225
PM7_Electrophilicity_ev	0.22613714461034976
OPENEYE_Name	[(2~{S})-2-hydroxy-3-oxo-propyl] sulfate
SMILES	C(C=O)(COS(=O)(=O)[O-])O
Canonical_SMILES	O=C[C@H](COS(=O)(=O)O)O
InChI	1/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1/fC3H5O6S/q-1
InChI_3D	1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H,6,7,8)/t3-/m1/s1
AuxInfo	1/1/N:2,3,1,7,4,5,6,8,9,10/E:(6,7,8)/F:m/E:m/CRV:10.6/rA:15cCCCOOOOO-OSHHHHH/rB:s1;s1;s1;;;d2;;s3;d5d6s8s9;s1;s2;s3;s3;s4;/rC:;1,0,0;-1,0,0;0,-1,0;-3,-1,0;-3,1,0;1.5,-.866,0;-4,0,0;-2,0,0;-3,0,0;0,.5,0;1.25,.433,0;-1,-.5,0;-1,.5,0;.433,-1.25,0;
Duplicates	ChEBI27894_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t1.sdf