CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29484_t1 (8680)

Formula C₅H₈O₄

MW 132.12

InChIKey WKJYONAGLGEFQC-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 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP -0.1047

PSA 77.76

MR 30.1804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.63142

PM7_Total_Energy_ev -1902.67106

PM7_Electronic_Energy_ev -8069.41522

PM7_Dipole_Debye 3.45552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 158.78

PM7_COSMO_Volue_cubic_ang 152.84

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.7769504621606007

OPENEYE_Name (~{Z})-1,3,4-trihydroxypent-3-en-2-one

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

Canonical_SMILES OCC(=O)/C(=C(/O)C)/O

InChI 1/C5H8O4/c1-3(7)5(9)4(8)2-6/h6-7,9H,2H2,1H3

InChI_3D 1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h6-7,9H,2H2,1H3/b5-3-

AuxInfo 1/0/N:3,4,1,5,2,8,6,9,7/rA:17nCCCCCOOOOHHHHHHHH/rB:w1;s1;;s2s4;s1;s2;s4;d5;s3;s3;s3;s4;s4;s6;s7;s8;/rC:;1,0,0;-.5,-.866,0;1,1.7321,0;1.5,.866,0;-.5,.866,0;1.5,-.866,0;.5,2.5981,0;2.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,1.4821,0;1.433,1.9821,0;-1,.866,0;1.25,-1.299,0;0,2.5981,0;

Duplicates ChEBI29484_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t1.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	WKJYONAGLGEFQC-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	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	-0.1047
PSA	77.76
MR	30.1804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.63142
PM7_Total_Energy_ev	-1902.67106
PM7_Electronic_Energy_ev	-8069.41522
PM7_Dipole_Debye	3.45552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	158.78
PM7_COSMO_Volue_cubic_ang	152.84
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.7769504621606007
OPENEYE_Name	(~{Z})-1,3,4-trihydroxypent-3-en-2-one
SMILES	C(=C(C(=O)CO)O)(C)O
Canonical_SMILES	OCC(=O)/C(=C(/O)C)/O
InChI	1/C5H8O4/c1-3(7)5(9)4(8)2-6/h6-7,9H,2H2,1H3
InChI_3D	1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h6-7,9H,2H2,1H3/b5-3-
AuxInfo	1/0/N:3,4,1,5,2,8,6,9,7/rA:17nCCCCCOOOOHHHHHHHH/rB:w1;s1;;s2s4;s1;s2;s4;d5;s3;s3;s3;s4;s4;s6;s7;s8;/rC:;1,0,0;-.5,-.866,0;1,1.7321,0;1.5,.866,0;-.5,.866,0;1.5,-.866,0;.5,2.5981,0;2.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,1.4821,0;1.433,1.9821,0;-1,.866,0;1.25,-1.299,0;0,2.5981,0;
Duplicates	ChEBI29484_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29484_t1.sdf