CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188369_t0 (102698)

Formula C₅H₄O₃

MW 112.08

InChIKey SYIUWAVTBADRJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.0161

PSA 43.37

MR 25.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.30242

PM7_Total_Energy_ev -1553.41819

PM7_Electronic_Energy_ev -5958.76893

PM7_Dipole_Debye 5.73494

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.223

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 131.79

PM7_COSMO_Volue_cubic_ang 120.57

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 11.223

PM7_Energy_Gap_ev 10.137

PM7_Global_Hardness_ev 5.0685

PM7_Global_Softness_ev 0.19729703067968826

PM7_Chemical_Potential_ev -6.1545

PM7_Electronigativity_ev 6.1545

PM7_Back_Donation_Energy_ev -1.267125

PM7_Electrophilicity_ev 3.736595664397751

OPENEYE_Name 3~{H}-pyran-2,6-dione

SMILES C1=CCC(=O)OC1=O

Canonical_SMILES O=C1CC=CC(=O)O1

InChI 1/C5H4O3/c6-4-2-1-3-5(7)8-4/h1-2H,3H2

InChI_3D 1S/C5H4O3/c6-4-2-1-3-5(7)8-4/h1-2H,3H2

AuxInfo 1/0/N:2,1,5,3,4,6,7,8/rA:12nCCCCCOOOHHHH/rB:d1;s1;;s2s4;d3;d4;s3s4;s1;s2;s5;s5;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;

Duplicates ChEBI188369_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t0.sdf

Formula	C₅H₄O₃
MW	112.08
InChIKey	SYIUWAVTBADRJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.0161
PSA	43.37
MR	25.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.30242
PM7_Total_Energy_ev	-1553.41819
PM7_Electronic_Energy_ev	-5958.76893
PM7_Dipole_Debye	5.73494
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.223
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	131.79
PM7_COSMO_Volue_cubic_ang	120.57
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	11.223
PM7_Energy_Gap_ev	10.137
PM7_Global_Hardness_ev	5.0685
PM7_Global_Softness_ev	0.19729703067968826
PM7_Chemical_Potential_ev	-6.1545
PM7_Electronigativity_ev	6.1545
PM7_Back_Donation_Energy_ev	-1.267125
PM7_Electrophilicity_ev	3.736595664397751
OPENEYE_Name	3~{H}-pyran-2,6-dione
SMILES	C1=CCC(=O)OC1=O
Canonical_SMILES	O=C1CC=CC(=O)O1
InChI	1/C5H4O3/c6-4-2-1-3-5(7)8-4/h1-2H,3H2
InChI_3D	1S/C5H4O3/c6-4-2-1-3-5(7)8-4/h1-2H,3H2
AuxInfo	1/0/N:2,1,5,3,4,6,7,8/rA:12nCCCCCOOOHHHH/rB:d1;s1;;s2s4;d3;d4;s3s4;s1;s2;s5;s5;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;
Duplicates	ChEBI188369_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t0.sdf