CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29484_t0 (8679)

Formula C₅H₈O₄

MW 132.12

InChIKey UYTRITJAZOPLCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP -1.5023

PSA 74.6

MR 28.8726

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.7287

PM7_Total_Energy_ev -1902.99338

PM7_Electronic_Energy_ev -8226.54468

PM7_Dipole_Debye 2.93652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 156.74

PM7_COSMO_Volue_cubic_ang 155.44

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 9.71

PM7_Global_Hardness_ev 4.855

PM7_Global_Softness_ev 0.2059732234809475

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -1.21375

PM7_Electrophilicity_ev 2.7548490216271886

OPENEYE_Name (4~{S})-4,5-dihydroxypentane-2,3-dione

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

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

InChI 1/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3

InChI_3D 1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1

AuxInfo 1/0/N:3,4,1,5,2,8,6,9,7/rA:17cCCCCCOOOOHHHHHHHH/rB:s1;s1;;s2s4;d1;d2;s4;s5;s3;s3;s3;s4;s4;s5;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;1,-3.4641,0;-.866,-2.2321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;.75,-3.8971,0;-1.299,-1.9821,0;

Duplicates ChEBI29484_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t0.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	UYTRITJAZOPLCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	-1.5023
PSA	74.6
MR	28.8726
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.7287
PM7_Total_Energy_ev	-1902.99338
PM7_Electronic_Energy_ev	-8226.54468
PM7_Dipole_Debye	2.93652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	156.74
PM7_COSMO_Volue_cubic_ang	155.44
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	9.71
PM7_Global_Hardness_ev	4.855
PM7_Global_Softness_ev	0.2059732234809475
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-1.21375
PM7_Electrophilicity_ev	2.7548490216271886
OPENEYE_Name	(4~{S})-4,5-dihydroxypentane-2,3-dione
SMILES	C(=O)(C(=O)C(CO)O)C
Canonical_SMILES	CC(=O)C(=O)[C@H](CO)O
InChI	1/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3
InChI_3D	1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1
AuxInfo	1/0/N:3,4,1,5,2,8,6,9,7/rA:17cCCCCCOOOOHHHHHHHH/rB:s1;s1;;s2s4;d1;d2;s4;s5;s3;s3;s3;s4;s4;s5;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;1,-3.4641,0;-.866,-2.2321,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;.75,-3.8971,0;-1.299,-1.9821,0;
Duplicates	ChEBI29484_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t0.sdf