CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193817 (107139)

Formula C₅H₁₀O₈S

MW 230.19

InChIKey QGNBYZCVGKYBME-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.96

logP -1.0578

PSA 149.74

MR 41.6052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.48322

PM7_Total_Energy_ev -3288.44386

PM7_Electronic_Energy_ev -17532.67225

PM7_Dipole_Debye 4.4284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.927

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 217.86

PM7_COSMO_Volue_cubic_ang 232.79

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 10.927

PM7_Energy_Gap_ev 10.655

PM7_Global_Hardness_ev 5.3275

PM7_Global_Softness_ev 0.18770530267480057

PM7_Chemical_Potential_ev -5.5995

PM7_Electronigativity_ev 5.5995

PM7_Back_Donation_Energy_ev -1.331875

PM7_Electrophilicity_ev 2.9426935945565464

OPENEYE_Name 2,2-bis(hydroxymethyl)-3-sulfooxy-propanoic acid

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

Canonical_SMILES OCC(C(=O)O)(COS(=O)(=O)O)CO

InChI 1/C5H10O8S/c6-1-5(2-7,4(8)9)3-13-14(10,11)12/h6-7H,1-3H2,(H,8,9)(H,10,11,12)/f/h8,10H

InChI_3D 1S/C5H10O8S/c6-1-5(2-7,4(8)9)3-13-14(10,11)12/h6-7H,1-3H2,(H,8,9)(H,10,11,12)

AuxInfo 1/1/N:2,3,4,1,5,10,11,6,9,7,8,12,13,14/E:(1,2)(6,7)(8,9)(10,11,12)/F:2,3,4,1,5,10,11,9,6,12,7,8,13,14/E:(1,2)(6,7)(11,12)/CRV:14.6/rA:24nCCCCCOOOOOOOOSHHHHHHHHHH/rB:;;;s1s2s3s4;d1;;;s1;s2;s3;;s4;d7d8s12s13;s2;s2;s3;s3;s4;s4;s9;s10;s11;s12;/rC:;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-1.134,-3.9641,0;-2.866,-2.9641,0;-.5,.866,0;1.2321,-1.866,0;-2.2321,.134,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;.616,-.933,0;.116,-1.799,0;-1.616,-.799,0;-1.116,.067,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;1.6651,-1.616,0;-2.6651,-.116,0;-2.25,-4.7631,0;

Duplicates ChEBI193817

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193817.sdf

Formula	C₅H₁₀O₈S
MW	230.19
InChIKey	QGNBYZCVGKYBME-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.96
logP	-1.0578
PSA	149.74
MR	41.6052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.48322
PM7_Total_Energy_ev	-3288.44386
PM7_Electronic_Energy_ev	-17532.67225
PM7_Dipole_Debye	4.4284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.927
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	217.86
PM7_COSMO_Volue_cubic_ang	232.79
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	10.927
PM7_Energy_Gap_ev	10.655
PM7_Global_Hardness_ev	5.3275
PM7_Global_Softness_ev	0.18770530267480057
PM7_Chemical_Potential_ev	-5.5995
PM7_Electronigativity_ev	5.5995
PM7_Back_Donation_Energy_ev	-1.331875
PM7_Electrophilicity_ev	2.9426935945565464
OPENEYE_Name	2,2-bis(hydroxymethyl)-3-sulfooxy-propanoic acid
SMILES	C(=O)(C(CO)(CO)COS(=O)(=O)O)O
Canonical_SMILES	OCC(C(=O)O)(COS(=O)(=O)O)CO
InChI	1/C5H10O8S/c6-1-5(2-7,4(8)9)3-13-14(10,11)12/h6-7H,1-3H2,(H,8,9)(H,10,11,12)/f/h8,10H
InChI_3D	1S/C5H10O8S/c6-1-5(2-7,4(8)9)3-13-14(10,11)12/h6-7H,1-3H2,(H,8,9)(H,10,11,12)
AuxInfo	1/1/N:2,3,4,1,5,10,11,6,9,7,8,12,13,14/E:(1,2)(6,7)(8,9)(10,11,12)/F:2,3,4,1,5,10,11,9,6,12,7,8,13,14/E:(1,2)(6,7)(11,12)/CRV:14.6/rA:24nCCCCCOOOOOOOOSHHHHHHHHHH/rB:;;;s1s2s3s4;d1;;;s1;s2;s3;;s4;d7d8s12s13;s2;s2;s3;s3;s4;s4;s9;s10;s11;s12;/rC:;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-1.134,-3.9641,0;-2.866,-2.9641,0;-.5,.866,0;1.2321,-1.866,0;-2.2321,.134,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;.616,-.933,0;.116,-1.799,0;-1.616,-.799,0;-1.116,.067,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;1.6651,-1.616,0;-2.6651,-.116,0;-2.25,-4.7631,0;
Duplicates	ChEBI193817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193817.sdf