CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188369_t1 (102699)

Formula C₅H₃O₃

MW 111.08

InChIKey ZOVITZYQFFMXJG-FAHYGRDJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

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 0.48

logP 0.3454

PSA 50.44

MR 27.001

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.38192

PM7_Total_Energy_ev -1542.13181

PM7_Electronic_Energy_ev -5711.95683

PM7_Dipole_Debye 4.18581

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -4.326

PM7_LUMO_Energy_ev 4.387

PM7_COSMO_Area_square_ang 130.41

PM7_COSMO_Volue_cubic_ang 118.75

PM7_Electron_Affinity_ev -4.387

PM7_Ionization_Energy_ev 4.326

PM7_Energy_Gap_ev 8.713

PM7_Global_Hardness_ev 4.3565

PM7_Global_Softness_ev 0.2295420635831516

PM7_Chemical_Potential_ev 0.0305

PM7_Electronigativity_ev -0.0305

PM7_Back_Donation_Energy_ev -1.089125

PM7_Electrophilicity_ev 0.00010676575232411339

OPENEYE_Name 6-oxopyran-2-olate

SMILES c1ccc(oc1=O)[O-]

Canonical_SMILES Oc1cccc(=O)o1

InChI 1/C5H4O3/c6-4-2-1-3-5(7)8-4/h1-3,6H/p-1/fC5H3O3/h6h/q-1

InChI_3D 1S/C5H4O3/c6-4-2-1-3-5(7)8-4/h1-3,6H

AuxInfo 1/1/N:2,5,1,4,3,7,6,8/F:m/rA:11nCCCCCOO-OHHH/rB:d1;s1;;s2d4;d3;s4;s3s4;s1;s2;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;1.3001,.2469,0;

Duplicates ChEBI188369_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t1.sdf

Formula	C₅H₃O₃
MW	111.08
InChIKey	ZOVITZYQFFMXJG-FAHYGRDJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
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	0.48
logP	0.3454
PSA	50.44
MR	27.001
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.38192
PM7_Total_Energy_ev	-1542.13181
PM7_Electronic_Energy_ev	-5711.95683
PM7_Dipole_Debye	4.18581
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-4.326
PM7_LUMO_Energy_ev	4.387
PM7_COSMO_Area_square_ang	130.41
PM7_COSMO_Volue_cubic_ang	118.75
PM7_Electron_Affinity_ev	-4.387
PM7_Ionization_Energy_ev	4.326
PM7_Energy_Gap_ev	8.713
PM7_Global_Hardness_ev	4.3565
PM7_Global_Softness_ev	0.2295420635831516
PM7_Chemical_Potential_ev	0.0305
PM7_Electronigativity_ev	-0.0305
PM7_Back_Donation_Energy_ev	-1.089125
PM7_Electrophilicity_ev	0.00010676575232411339
OPENEYE_Name	6-oxopyran-2-olate
SMILES	c1ccc(oc1=O)[O-]
Canonical_SMILES	Oc1cccc(=O)o1
InChI	1/C5H4O3/c6-4-2-1-3-5(7)8-4/h1-3,6H/p-1/fC5H3O3/h6h/q-1
InChI_3D	1S/C5H4O3/c6-4-2-1-3-5(7)8-4/h1-3,6H
AuxInfo	1/1/N:2,5,1,4,3,7,6,8/F:m/rA:11nCCCCCOO-OHHH/rB:d1;s1;;s2d4;d3;s4;s3s4;s1;s2;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;1.3001,.2469,0;
Duplicates	ChEBI188369_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188369_t1.sdf