CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38118 (12254)

Formula C₄H₄O₂

MW 84.07

InChIKey VIHAEDVKXSOUAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 0.0994

PSA 26.3

MR 20.039

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.11076

PM7_Total_Energy_ev -1134.99459

PM7_Electronic_Energy_ev -3905.52146

PM7_Dipole_Debye 4.99155

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.802

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 110.27

PM7_COSMO_Volue_cubic_ang 96.02

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 10.802

PM7_Energy_Gap_ev 10.16

PM7_Global_Hardness_ev 5.08

PM7_Global_Softness_ev 0.1968503937007874

PM7_Chemical_Potential_ev -5.722

PM7_Electronigativity_ev 5.722

PM7_Back_Donation_Energy_ev -1.27

PM7_Electrophilicity_ev 3.222567322834646

OPENEYE_Name 2~{H}-furan-5-one

SMILES C1=CCOC1=O

Canonical_SMILES C1OC(=O)C=C1

InChI 1/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2

InChI_3D 1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2

AuxInfo 1/0/N:2,1,4,3,5,6/rA:10nCCCCOOHHHH/rB:d1;s1;s2;d3;s3s4;s1;s2;s4;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI38118

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38118.sdf

Formula	C₄H₄O₂
MW	84.07
InChIKey	VIHAEDVKXSOUAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	0.0994
PSA	26.3
MR	20.039
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.11076
PM7_Total_Energy_ev	-1134.99459
PM7_Electronic_Energy_ev	-3905.52146
PM7_Dipole_Debye	4.99155
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.802
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	110.27
PM7_COSMO_Volue_cubic_ang	96.02
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	10.802
PM7_Energy_Gap_ev	10.16
PM7_Global_Hardness_ev	5.08
PM7_Global_Softness_ev	0.1968503937007874
PM7_Chemical_Potential_ev	-5.722
PM7_Electronigativity_ev	5.722
PM7_Back_Donation_Energy_ev	-1.27
PM7_Electrophilicity_ev	3.222567322834646
OPENEYE_Name	2~{H}-furan-5-one
SMILES	C1=CCOC1=O
Canonical_SMILES	C1OC(=O)C=C1
InChI	1/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2
InChI_3D	1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2
AuxInfo	1/0/N:2,1,4,3,5,6/rA:10nCCCCOOHHHH/rB:d1;s1;s2;d3;s3s4;s1;s2;s4;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI38118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38118.sdf