CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192847 (106360)

Formula C₄H₂O₅

MW 130.06

InChIKey LLJYJTOAIKSLHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP -0.6026

PSA 83.83

MR 23.3826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.05857

PM7_Total_Energy_ev -1993.04203

PM7_Electronic_Energy_ev -7586.07613

PM7_Dipole_Debye 1.21606

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.248

PM7_LUMO_Energy_ev -2.032

PM7_COSMO_Area_square_ang 133.84

PM7_COSMO_Volue_cubic_ang 122.5

PM7_Electron_Affinity_ev 2.032

PM7_Ionization_Energy_ev 10.248

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -6.14

PM7_Electronigativity_ev 6.14

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 4.588558909444985

OPENEYE_Name 3,4-dihydroxyfuran-2,5-dione

SMILES C1(=C(C(=O)OC1=O)O)O

Canonical_SMILES O=C1OC(=O)C(=C1O)O

InChI 1/C4H2O5/c5-1-2(6)4(8)9-3(1)7/h5-6H

InChI_3D 1S/C4H2O5/c5-1-2(6)4(8)9-3(1)7/h5-6H

AuxInfo 1/0/N:1,2,3,4,8,9,5,6,7/E:(1,2)(3,4)(5,6)(7,8)/rA:11nCCCCOOOOOHH/rB:d1;s1;s2;d3;d4;s3s4;s1;s2;s8;s9;/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;-.5888,-.8082,0;1.5883,-.8097,0;-.3861,-1.2653,0;2.0856,-.7581,0;

Duplicates ChEBI192847

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192847.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192847.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192847.sdf

Formula	C₄H₂O₅
MW	130.06
InChIKey	LLJYJTOAIKSLHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	-0.6026
PSA	83.83
MR	23.3826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.05857
PM7_Total_Energy_ev	-1993.04203
PM7_Electronic_Energy_ev	-7586.07613
PM7_Dipole_Debye	1.21606
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.248
PM7_LUMO_Energy_ev	-2.032
PM7_COSMO_Area_square_ang	133.84
PM7_COSMO_Volue_cubic_ang	122.5
PM7_Electron_Affinity_ev	2.032
PM7_Ionization_Energy_ev	10.248
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-6.14
PM7_Electronigativity_ev	6.14
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	4.588558909444985
OPENEYE_Name	3,4-dihydroxyfuran-2,5-dione
SMILES	C1(=C(C(=O)OC1=O)O)O
Canonical_SMILES	O=C1OC(=O)C(=C1O)O
InChI	1/C4H2O5/c5-1-2(6)4(8)9-3(1)7/h5-6H
InChI_3D	1S/C4H2O5/c5-1-2(6)4(8)9-3(1)7/h5-6H
AuxInfo	1/0/N:1,2,3,4,8,9,5,6,7/E:(1,2)(3,4)(5,6)(7,8)/rA:11nCCCCOOOOOHH/rB:d1;s1;s2;d3;d4;s3s4;s1;s2;s8;s9;/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;-.5888,-.8082,0;1.5883,-.8097,0;-.3861,-1.2653,0;2.0856,-.7581,0;
Duplicates	ChEBI192847
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192847.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192847.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192847.sdf