CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27890 (7892)

Formula C₆H₁₀O₁₀S

MW 274.2

InChIKey OXFPUTVGMDTUNO-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.89

logP -2.3786

PSA 187.04

MR 48.034

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.83016

PM7_Total_Energy_ev -4001.44784

PM7_Electronic_Energy_ev -23250.0061

PM7_Dipole_Debye 2.91098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.955

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 240.01

PM7_COSMO_Volue_cubic_ang 268.87

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 10.955

PM7_Energy_Gap_ev 10.25

PM7_Global_Hardness_ev 5.125

PM7_Global_Softness_ev 0.1951219512195122

PM7_Chemical_Potential_ev -5.83

PM7_Electronigativity_ev 5.83

PM7_Back_Donation_Energy_ev -1.28125

PM7_Electrophilicity_ev 3.315990243902439

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R})-3,4,5-trihydroxy-6-oxo-2-sulfooxy-hexanoic acid

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

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

InChI 1/C6H10O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/f/h11,13H

InChI_3D 1S/C6H10O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1

AuxInfo 1/1/N:1,3,5,6,4,2,7,12,13,14,8,11,9,10,15,16,17/E:(11,12)(13,14,15)/F:1,3,5,6,4,2,7,12,13,14,11,8,15,9,10,16,17/E:(14,15)/CRV:17.6/rA:27cCCCCCCOOOOOOOOOOSHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;;;s2;s3;s5;s6;;s4;d9d10s15s16;s1;s3;s4;s5;s6;s11;s12;s13;s14;s15;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-4.2321,-3.3301,0;-3.2321,-1.5981,0;-2,-5.1962,0;.366,-1.366,0;-1.866,-1.2321,0;-.634,-3.0981,0;-4.5981,-1.9641,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-.25,.433,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.25,-5.6292,0;.799,-1.116,0;-1.866,-.7321,0;-.634,-3.5981,0;-5.0311,-2.2141,0;

Duplicates ChEBI27890

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27890.sdf

Formula	C₆H₁₀O₁₀S
MW	274.2
InChIKey	OXFPUTVGMDTUNO-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.89
logP	-2.3786
PSA	187.04
MR	48.034
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.83016
PM7_Total_Energy_ev	-4001.44784
PM7_Electronic_Energy_ev	-23250.0061
PM7_Dipole_Debye	2.91098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.955
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	240.01
PM7_COSMO_Volue_cubic_ang	268.87
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	10.955
PM7_Energy_Gap_ev	10.25
PM7_Global_Hardness_ev	5.125
PM7_Global_Softness_ev	0.1951219512195122
PM7_Chemical_Potential_ev	-5.83
PM7_Electronigativity_ev	5.83
PM7_Back_Donation_Energy_ev	-1.28125
PM7_Electrophilicity_ev	3.315990243902439
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-3,4,5-trihydroxy-6-oxo-2-sulfooxy-hexanoic acid
SMILES	C(=O)C(C(C(C(C(=O)O)OS(=O)(=O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@H](C(=O)O)OS(=O)(=O)O)O)O)O
InChI	1/C6H10O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/f/h11,13H
InChI_3D	1S/C6H10O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1
AuxInfo	1/1/N:1,3,5,6,4,2,7,12,13,14,8,11,9,10,15,16,17/E:(11,12)(13,14,15)/F:1,3,5,6,4,2,7,12,13,14,11,8,15,9,10,16,17/E:(14,15)/CRV:17.6/rA:27cCCCCCCOOOOOOOOOOSHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;;;s2;s3;s5;s6;;s4;d9d10s15s16;s1;s3;s4;s5;s6;s11;s12;s13;s14;s15;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-4.2321,-3.3301,0;-3.2321,-1.5981,0;-2,-5.1962,0;.366,-1.366,0;-1.866,-1.2321,0;-.634,-3.0981,0;-4.5981,-1.9641,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-.25,.433,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.25,-5.6292,0;.799,-1.116,0;-1.866,-.7321,0;-.634,-3.5981,0;-5.0311,-2.2141,0;
Duplicates	ChEBI27890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27890.sdf