CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27894_t0 (7896)

Formula C₃H₆O₆S

MW 170.14

InChIKey ZHFQGMZFDJMJMH-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -0.552

PSA 109.28

MR 29.5176

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.52576

PM7_Total_Energy_ev -2397.57661

PM7_Electronic_Energy_ev -10022.08812

PM7_Dipole_Debye 0.81667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.884

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 173.68

PM7_COSMO_Volue_cubic_ang 163.82

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 10.884

PM7_Energy_Gap_ev 10.269

PM7_Global_Hardness_ev 5.1345

PM7_Global_Softness_ev 0.19476093095724997

PM7_Chemical_Potential_ev -5.7495

PM7_Electronigativity_ev 5.7495

PM7_Back_Donation_Energy_ev -1.283625

PM7_Electrophilicity_ev 3.219081726555653

OPENEYE_Name (3-hydroxy-2-oxo-propyl) hydrogen sulfate

SMILES C(=O)(CO)COS(=O)(=O)O

Canonical_SMILES OCC(=O)COS(=O)(=O)O

InChI 1/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)/f/h6H

InChI_3D 1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)

AuxInfo 1/1/N:2,3,1,7,4,5,6,8,9,10/E:(6,7,8)/F:2,3,1,7,4,8,5,6,9,10/E:(7,8)/CRV:10.6/rA:16nCCCOOOOOOSHHHHHH/rB:s1;s1;d1;;;s2;;s3;d5d6s8s9;s2;s2;s3;s3;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-2.366,2.0981,0;-.634,3.0981,0;-1,-1.7321,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.75,-2.1651,0;-2.5,3.4641,0;

Duplicates ChEBI27894_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t0.sdf

Formula	C₃H₆O₆S
MW	170.14
InChIKey	ZHFQGMZFDJMJMH-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-0.552
PSA	109.28
MR	29.5176
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.52576
PM7_Total_Energy_ev	-2397.57661
PM7_Electronic_Energy_ev	-10022.08812
PM7_Dipole_Debye	0.81667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.884
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	173.68
PM7_COSMO_Volue_cubic_ang	163.82
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	10.884
PM7_Energy_Gap_ev	10.269
PM7_Global_Hardness_ev	5.1345
PM7_Global_Softness_ev	0.19476093095724997
PM7_Chemical_Potential_ev	-5.7495
PM7_Electronigativity_ev	5.7495
PM7_Back_Donation_Energy_ev	-1.283625
PM7_Electrophilicity_ev	3.219081726555653
OPENEYE_Name	(3-hydroxy-2-oxo-propyl) hydrogen sulfate
SMILES	C(=O)(CO)COS(=O)(=O)O
Canonical_SMILES	OCC(=O)COS(=O)(=O)O
InChI	1/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)/f/h6H
InChI_3D	1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)
AuxInfo	1/1/N:2,3,1,7,4,5,6,8,9,10/E:(6,7,8)/F:2,3,1,7,4,8,5,6,9,10/E:(7,8)/CRV:10.6/rA:16nCCCOOOOOOSHHHHHH/rB:s1;s1;d1;;;s2;;s3;d5d6s8s9;s2;s2;s3;s3;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-2.366,2.0981,0;-.634,3.0981,0;-1,-1.7321,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.75,-2.1651,0;-2.5,3.4641,0;
Duplicates	ChEBI27894_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27894_t0.sdf