CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32519 (10313)

Formula C₆H₁₀O₅

MW 162.14

InChIKey NMHIUKCEPXGTRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP -2.143

PSA 94.83

MR 34.8794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.00659

PM7_Total_Energy_ev -2347.75407

PM7_Electronic_Energy_ev -11557.51311

PM7_Dipole_Debye 6.2554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev -0.065

PM7_COSMO_Area_square_ang 177.96

PM7_COSMO_Volue_cubic_ang 188.84

PM7_Electron_Affinity_ev 0.065

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 10.113

PM7_Global_Hardness_ev 5.0565

PM7_Global_Softness_ev 0.19776525264511025

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -1.264125

PM7_Electrophilicity_ev 2.593667779096213

OPENEYE_Name (2~{R},3~{R})-2,3-dihydroxy-2-[(1~{S})-1-hydroxyethyl]butanedial

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

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

InChI 1/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3

InChI_3D 1S/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3/t4-,5-,6+/m0/s1

AuxInfo 1/0/N:3,1,2,5,4,6,7,8,10,9,11/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;s1;s3;s2s4s5;d1;d2;s4;s5;s6;s1;s2;s3;s3;s3;s4;s5;s9;s10;s11;/rC:;-.134,-2.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;.7321,-1.7321,0;-1.366,-.366,0;-2.366,-2.0981,0;-1.866,-1.2321,0;-.25,.433,0;-.134,-2.7321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.366,.134,0;-2.799,-2.3481,0;-1.866,-.7321,0;

Duplicates ChEBI32519

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32519.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32519.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32519.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	NMHIUKCEPXGTRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	-2.143
PSA	94.83
MR	34.8794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.00659
PM7_Total_Energy_ev	-2347.75407
PM7_Electronic_Energy_ev	-11557.51311
PM7_Dipole_Debye	6.2554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	-0.065
PM7_COSMO_Area_square_ang	177.96
PM7_COSMO_Volue_cubic_ang	188.84
PM7_Electron_Affinity_ev	0.065
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	10.113
PM7_Global_Hardness_ev	5.0565
PM7_Global_Softness_ev	0.19776525264511025
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-1.264125
PM7_Electrophilicity_ev	2.593667779096213
OPENEYE_Name	(2~{R},3~{R})-2,3-dihydroxy-2-[(1~{S})-1-hydroxyethyl]butanedial
SMILES	C(=O)C(C(C=O)(C(C)O)O)O
Canonical_SMILES	O=C[C@@H]([C@]([C@@H](O)C)(C=O)O)O
InChI	1/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3
InChI_3D	1S/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3/t4-,5-,6+/m0/s1
AuxInfo	1/0/N:3,1,2,5,4,6,7,8,10,9,11/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;s1;s3;s2s4s5;d1;d2;s4;s5;s6;s1;s2;s3;s3;s3;s4;s5;s9;s10;s11;/rC:;-.134,-2.2321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;.7321,-1.7321,0;-1.366,-.366,0;-2.366,-2.0981,0;-1.866,-1.2321,0;-.25,.433,0;-.134,-2.7321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.366,.134,0;-2.799,-2.3481,0;-1.866,-.7321,0;
Duplicates	ChEBI32519
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32519.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32519.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32519.sdf