CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28906 (8484)

Formula C₅H₄O₂

MW 96.09

InChIKey RNYZJZKPGHQTJR-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 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 1.07

logP 0.6131

PSA 26.3

MR 24.372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.56032

PM7_Total_Energy_ev -1257.06199

PM7_Electronic_Energy_ev -4614.7664

PM7_Dipole_Debye 4.33238

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.167

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 125.25

PM7_COSMO_Volue_cubic_ang 112.58

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 10.167

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -5.795

PM7_Electronigativity_ev 5.795

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 3.8405792543458372

OPENEYE_Name 5-methylenefuran-2-one

SMILES C1=CC(=O)OC1=C

Canonical_SMILES C=C1C=CC(=O)O1

InChI 1/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2

InChI_3D 1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2

AuxInfo 1/0/N:5,1,2,3,4,6,7/rA:11nCCCCCOOHHHH/rB:d1;s1;s2;d3;d4;s3s4;s1;s2;s5;s5;/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;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates ChEBI28906

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28906.sdf

Formula	C₅H₄O₂
MW	96.09
InChIKey	RNYZJZKPGHQTJR-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	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	1.07
logP	0.6131
PSA	26.3
MR	24.372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.56032
PM7_Total_Energy_ev	-1257.06199
PM7_Electronic_Energy_ev	-4614.7664
PM7_Dipole_Debye	4.33238
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.167
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	125.25
PM7_COSMO_Volue_cubic_ang	112.58
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	10.167
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-5.795
PM7_Electronigativity_ev	5.795
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	3.8405792543458372
OPENEYE_Name	5-methylenefuran-2-one
SMILES	C1=CC(=O)OC1=C
Canonical_SMILES	C=C1C=CC(=O)O1
InChI	1/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2
InChI_3D	1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2
AuxInfo	1/0/N:5,1,2,3,4,6,7/rA:11nCCCCCOOHHHH/rB:d1;s1;s2;d3;d4;s3s4;s1;s2;s5;s5;/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;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	ChEBI28906
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28906.sdf