CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28326_t0 (8156)

Formula C₅H₇O₆

MW 163.11

InChIKey NKOHBIIOWAKHMF-PQRIKPQZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -2.6458

PSA 115.06

MR 31.6062

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.32467

PM7_Total_Energy_ev -2482.19461

PM7_Electronic_Energy_ev -11187.43941

PM7_Dipole_Debye 11.50368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.857

PM7_LUMO_Energy_ev 4.105

PM7_COSMO_Area_square_ang 172.03

PM7_COSMO_Volue_cubic_ang 173.5

PM7_Electron_Affinity_ev -4.105

PM7_Ionization_Energy_ev 4.857

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -0.376

PM7_Electronigativity_ev 0.376

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 0.015775050212006248

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

SMILES C(=O)(C(=O)[O-])C(C(CO)O)O

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

InChI 1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/p-1/fC5H7O6/q-1

InChI_3D 1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/t2-,3+/m1/s1

AuxInfo 1/1/N:3,5,4,1,2,9,11,10,7,6,8/E:(10,11)/F:m/E:m/rA:18cCCCCCO-OOOOOHHHHHHH/rB:s1;;s1;s3s4;s2;d1;d2;s3;s4;s5;s3;s3;s4;s5;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-2,3.4641,0;.366,1.366,0;-1.866,1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;-1.75,3.8971,0;.799,1.116,0;-2.299,1.4821,0;

Duplicates ChEBI28326_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t0.sdf

Formula	C₅H₇O₆
MW	163.11
InChIKey	NKOHBIIOWAKHMF-PQRIKPQZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-2.6458
PSA	115.06
MR	31.6062
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.32467
PM7_Total_Energy_ev	-2482.19461
PM7_Electronic_Energy_ev	-11187.43941
PM7_Dipole_Debye	11.50368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.857
PM7_LUMO_Energy_ev	4.105
PM7_COSMO_Area_square_ang	172.03
PM7_COSMO_Volue_cubic_ang	173.5
PM7_Electron_Affinity_ev	-4.105
PM7_Ionization_Energy_ev	4.857
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-0.376
PM7_Electronigativity_ev	0.376
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	0.015775050212006248
OPENEYE_Name	(3~{S},4~{R})-3,4,5-trihydroxy-2-oxo-pentanoate
SMILES	C(=O)(C(=O)[O-])C(C(CO)O)O
Canonical_SMILES	OC[C@H]([C@@H](C(=O)C(=O)O)O)O
InChI	1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/p-1/fC5H7O6/q-1
InChI_3D	1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/t2-,3+/m1/s1
AuxInfo	1/1/N:3,5,4,1,2,9,11,10,7,6,8/E:(10,11)/F:m/E:m/rA:18cCCCCCO-OOOOOHHHHHHH/rB:s1;;s1;s3s4;s2;d1;d2;s3;s4;s5;s3;s3;s4;s5;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-2,3.4641,0;.366,1.366,0;-1.866,1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;-1.75,3.8971,0;.799,1.116,0;-2.299,1.4821,0;
Duplicates	ChEBI28326_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28326_t0.sdf