CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36595_t0 (11894)

Formula C₄H₄O₃

MW 100.07

InChIKey RINCXYDBBGOEEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 11

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 -0.54

logP -0.15

PSA 43.37

MR 20.713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.89366

PM7_Total_Energy_ev -1431.182

PM7_Electronic_Energy_ev -5170.61442

PM7_Dipole_Debye 4.41628

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.338

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 120.75

PM7_COSMO_Volue_cubic_ang 107.43

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 11.338

PM7_Energy_Gap_ev 11.09

PM7_Global_Hardness_ev 5.545

PM7_Global_Softness_ev 0.18034265103697025

PM7_Chemical_Potential_ev -5.793

PM7_Electronigativity_ev 5.793

PM7_Back_Donation_Energy_ev -1.38625

PM7_Electrophilicity_ev 3.026045897204689

OPENEYE_Name tetrahydrofuran-2,5-dione

SMILES C1(=O)CCC(=O)O1

Canonical_SMILES O=C1CCC(=O)O1

InChI 1/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2

InChI_3D 1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2

AuxInfo 1/0/N:3,4,1,2,5,6,7/E:(1,2)(3,4)(5,6)/rA:11nCCCCOOOHHHH/rB:;s1;s2s3;d1;d2;s1s2;s3;s3;s4;s4;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI36595_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t0.sdf

Formula	C₄H₄O₃
MW	100.07
InChIKey	RINCXYDBBGOEEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	11
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	-0.54
logP	-0.15
PSA	43.37
MR	20.713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.89366
PM7_Total_Energy_ev	-1431.182
PM7_Electronic_Energy_ev	-5170.61442
PM7_Dipole_Debye	4.41628
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.338
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	120.75
PM7_COSMO_Volue_cubic_ang	107.43
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	11.338
PM7_Energy_Gap_ev	11.09
PM7_Global_Hardness_ev	5.545
PM7_Global_Softness_ev	0.18034265103697025
PM7_Chemical_Potential_ev	-5.793
PM7_Electronigativity_ev	5.793
PM7_Back_Donation_Energy_ev	-1.38625
PM7_Electrophilicity_ev	3.026045897204689
OPENEYE_Name	tetrahydrofuran-2,5-dione
SMILES	C1(=O)CCC(=O)O1
Canonical_SMILES	O=C1CCC(=O)O1
InChI	1/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2
InChI_3D	1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2
AuxInfo	1/0/N:3,4,1,2,5,6,7/E:(1,2)(3,4)(5,6)/rA:11nCCCCOOOHHHH/rB:;s1;s2s3;d1;d2;s1s2;s3;s3;s4;s4;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI36595_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36595_t0.sdf