CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190766_s0 (104661)

Formula C₅H₁₀O₆S

MW 198.19

InChIKey GLZNCJAJRUNHIQ-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.1

logP 1.1399

PSA 109.28

MR 39.5416

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.90943

PM7_Total_Energy_ev -2698.27554

PM7_Electronic_Energy_ev -13631.35026

PM7_Dipole_Debye 4.30028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.183

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 200.75

PM7_COSMO_Volue_cubic_ang 207.08

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 11.183

PM7_Energy_Gap_ev 10.801

PM7_Global_Hardness_ev 5.4005

PM7_Global_Softness_ev 0.18516803999629664

PM7_Chemical_Potential_ev -5.7825

PM7_Electronigativity_ev 5.7825

PM7_Back_Donation_Energy_ev -1.350125

PM7_Electrophilicity_ev 3.09576023053421

OPENEYE_Name (2~{S})-2-sulfooxypentanoic acid

SMILES C(=O)(C(CCC)OS(=O)(=O)O)O

Canonical_SMILES CCC[C@@H](C(=O)O)OS(=O)(=O)O

InChI 1/C5H10O6S/c1-2-3-4(5(6)7)11-12(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)/f/h6,8H

InChI_3D 1S/C5H10O6S/c1-2-3-4(5(6)7)11-12(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,9,7,8,10,11,12/E:(6,7)(8,9,10)/F:2,3,4,5,1,9,6,10,7,8,11,12/E:(9,10)/CRV:12.6/rA:22cCCCCCOOOOOOSHHHHHHHHHH/rB:;s2;s3;s1s4;d1;;;s1;;s5;d7d8s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s9;s10;/rC:;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;1.7321,-1,0;.7321,-2.7321,0;-.5,.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;2.5311,-2.116,0;

Duplicates ChEBI190766_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190766_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190766_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190766_s0.sdf

Formula	C₅H₁₀O₆S
MW	198.19
InChIKey	GLZNCJAJRUNHIQ-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.1
logP	1.1399
PSA	109.28
MR	39.5416
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.90943
PM7_Total_Energy_ev	-2698.27554
PM7_Electronic_Energy_ev	-13631.35026
PM7_Dipole_Debye	4.30028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.183
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	200.75
PM7_COSMO_Volue_cubic_ang	207.08
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	11.183
PM7_Energy_Gap_ev	10.801
PM7_Global_Hardness_ev	5.4005
PM7_Global_Softness_ev	0.18516803999629664
PM7_Chemical_Potential_ev	-5.7825
PM7_Electronigativity_ev	5.7825
PM7_Back_Donation_Energy_ev	-1.350125
PM7_Electrophilicity_ev	3.09576023053421
OPENEYE_Name	(2~{S})-2-sulfooxypentanoic acid
SMILES	C(=O)(C(CCC)OS(=O)(=O)O)O
Canonical_SMILES	CCC[C@@H](C(=O)O)OS(=O)(=O)O
InChI	1/C5H10O6S/c1-2-3-4(5(6)7)11-12(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)/f/h6,8H
InChI_3D	1S/C5H10O6S/c1-2-3-4(5(6)7)11-12(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,7,8,10,11,12/E:(6,7)(8,9,10)/F:2,3,4,5,1,9,6,10,7,8,11,12/E:(9,10)/CRV:12.6/rA:22cCCCCCOOOOOOSHHHHHHHHHH/rB:;s2;s3;s1s4;d1;;;s1;;s5;d7d8s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s9;s10;/rC:;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;1.7321,-1,0;.7321,-2.7321,0;-.5,.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-.25,1.299,0;2.5311,-2.116,0;
Duplicates	ChEBI190766_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190766_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190766_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190766_s0.sdf