CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI474859 (108747)

Formula C₄H₂O₃

MW 98.06

InChIKey FPYJFEHAWHCUMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 9

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 0.03

logP -0.374

PSA 43.37

MR 20.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.42388

PM7_Total_Energy_ev -1402.72918

PM7_Electronic_Energy_ev -4774.4804

PM7_Dipole_Debye 3.6424

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.587

PM7_LUMO_Energy_ev -2.058

PM7_COSMO_Area_square_ang 115.25

PM7_COSMO_Volue_cubic_ang 101.06

PM7_Electron_Affinity_ev 2.058

PM7_Ionization_Energy_ev 11.587

PM7_Energy_Gap_ev 9.529

PM7_Global_Hardness_ev 4.7645

PM7_Global_Softness_ev 0.209885612341274

PM7_Chemical_Potential_ev -6.8225

PM7_Electronigativity_ev 6.8225

PM7_Back_Donation_Energy_ev -1.191125

PM7_Electrophilicity_ev 4.884720983314094

OPENEYE_Name furan-2,5-dione

SMILES C1=CC(=O)OC1=O

Canonical_SMILES O=C1C=CC(=O)O1

InChI 1/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H

InChI_3D 1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:9nCCCCOOOHH/rB:d1;s1;s2;d3;d4;s3s4;s1;s2;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;

Duplicates ChEBI474859

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000474750-0000474999/ChEBI474859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000474750-0000474999/ChEBI474859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000474750-0000474999/ChEBI474859.sdf

Formula	C₄H₂O₃
MW	98.06
InChIKey	FPYJFEHAWHCUMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	9
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	0.03
logP	-0.374
PSA	43.37
MR	20.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.42388
PM7_Total_Energy_ev	-1402.72918
PM7_Electronic_Energy_ev	-4774.4804
PM7_Dipole_Debye	3.6424
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.587
PM7_LUMO_Energy_ev	-2.058
PM7_COSMO_Area_square_ang	115.25
PM7_COSMO_Volue_cubic_ang	101.06
PM7_Electron_Affinity_ev	2.058
PM7_Ionization_Energy_ev	11.587
PM7_Energy_Gap_ev	9.529
PM7_Global_Hardness_ev	4.7645
PM7_Global_Softness_ev	0.209885612341274
PM7_Chemical_Potential_ev	-6.8225
PM7_Electronigativity_ev	6.8225
PM7_Back_Donation_Energy_ev	-1.191125
PM7_Electrophilicity_ev	4.884720983314094
OPENEYE_Name	furan-2,5-dione
SMILES	C1=CC(=O)OC1=O
Canonical_SMILES	O=C1C=CC(=O)O1
InChI	1/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H
InChI_3D	1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:9nCCCCOOOHH/rB:d1;s1;s2;d3;d4;s3s4;s1;s2;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;
Duplicates	ChEBI474859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000474750-0000474999/ChEBI474859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000474750-0000474999/ChEBI474859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000474750-0000474999/ChEBI474859.sdf