CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46673_t0 (13663)

Formula C₅H₈O₅

MW 148.12

InChIKey VDSAQEDKJUSZPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

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 -1.76

logP -2.5315

PSA 94.83

MR 30.0344

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.80854

PM7_Total_Energy_ev -2197.77585

PM7_Electronic_Energy_ev -9705.66719

PM7_Dipole_Debye 4.13532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.128

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 167.46

PM7_COSMO_Volue_cubic_ang 165.28

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 10.128

PM7_Energy_Gap_ev 9.277

PM7_Global_Hardness_ev 4.6385

PM7_Global_Softness_ev 0.21558693543171284

PM7_Chemical_Potential_ev -5.4895

PM7_Electronigativity_ev 5.4895

PM7_Back_Donation_Energy_ev -1.159625

PM7_Electrophilicity_ev 3.248314137113291

OPENEYE_Name (3~{R},4~{R})-3,4,5-trihydroxy-2-oxo-pentanal

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

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

InChI 1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2

InChI_3D 1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5+/m1/s1

AuxInfo 1/0/N:1,3,2,5,4,6,8,7,10,9/rA:18cCCCCCOOOOOHHHHHHHH/rB:s1;;s2;s3s4;d1;d2;s3;s4;s5;s1;s3;s3;s4;s5;s8;s9;s10;/rC:;-.5,-.866,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;-1.5,-.866,0;1.5,-4.3301,0;-.866,-2.2321,0;1.366,-2.0981,0;-.25,.433,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.25,-4.7631,0;-1.299,-1.9821,0;1.799,-2.3481,0;

Duplicates ChEBI46673_t0;ChEBI46675_t0;ChEBI60785_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t0.sdf

Formula	C₅H₈O₅
MW	148.12
InChIKey	VDSAQEDKJUSZPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
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	-1.76
logP	-2.5315
PSA	94.83
MR	30.0344
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.80854
PM7_Total_Energy_ev	-2197.77585
PM7_Electronic_Energy_ev	-9705.66719
PM7_Dipole_Debye	4.13532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.128
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	167.46
PM7_COSMO_Volue_cubic_ang	165.28
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	10.128
PM7_Energy_Gap_ev	9.277
PM7_Global_Hardness_ev	4.6385
PM7_Global_Softness_ev	0.21558693543171284
PM7_Chemical_Potential_ev	-5.4895
PM7_Electronigativity_ev	5.4895
PM7_Back_Donation_Energy_ev	-1.159625
PM7_Electrophilicity_ev	3.248314137113291
OPENEYE_Name	(3~{R},4~{R})-3,4,5-trihydroxy-2-oxo-pentanal
SMILES	C(=O)C(=O)C(C(CO)O)O
Canonical_SMILES	O[C@@H](C(=O)C=O)[C@@H](CO)O
InChI	1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2
InChI_3D	1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5+/m1/s1
AuxInfo	1/0/N:1,3,2,5,4,6,8,7,10,9/rA:18cCCCCCOOOOOHHHHHHHH/rB:s1;;s2;s3s4;d1;d2;s3;s4;s5;s1;s3;s3;s4;s5;s8;s9;s10;/rC:;-.5,-.866,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;-1.5,-.866,0;1.5,-4.3301,0;-.866,-2.2321,0;1.366,-2.0981,0;-.25,.433,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.25,-4.7631,0;-1.299,-1.9821,0;1.799,-2.3481,0;
Duplicates	ChEBI46673_t0;ChEBI46675_t0;ChEBI60785_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t0.sdf