CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41456_t1 (13031)

Formula C₅H₅O₂

MW 97.09

InChIKey GGWUYXFIBJPQCE-AJROLPBLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.7912

PSA 37.3

MR 25.3328

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.88496

PM7_Total_Energy_ev -1273.9636

PM7_Electronic_Energy_ev -4746.86061

PM7_Dipole_Debye 4.78859

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -4.027

PM7_LUMO_Energy_ev 5.577

PM7_COSMO_Area_square_ang 126.14

PM7_COSMO_Volue_cubic_ang 114.34

PM7_Electron_Affinity_ev -5.577

PM7_Ionization_Energy_ev 4.027

PM7_Energy_Gap_ev 9.604

PM7_Global_Hardness_ev 4.802

PM7_Global_Softness_ev 0.20824656393169513

PM7_Chemical_Potential_ev 0.775

PM7_Electronigativity_ev -0.775

PM7_Back_Donation_Energy_ev -1.2005

PM7_Electrophilicity_ev 0.0625390462307372

OPENEYE_Name 3-oxocyclopenten-1-olate

SMILES C1(=O)C=C(CC1)[O-]

Canonical_SMILES OC1=CC(=O)CC1

InChI 1/C5H6O2/c6-4-1-2-5(7)3-4/h3,6H,1-2H2/p-1/fC5H5O2/h6h/q-1

InChI_3D 1S/C5H6O2/c6-4-1-2-5(7)3-4/h3,6H,1-2H2

AuxInfo 1/1/N:5,4,3,2,1,7,6/F:m/rA:12nCCCCCOO-HHHHH/rB:;s1d2;s1;s2s4;d1;s2;s3;s4;s4;s5;s5;/rC:;-1.3079,.9519,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;.5869,-.8097,0;-2.2591,1.2606,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;

Duplicates ChEBI41456_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t1.sdf

Formula	C₅H₅O₂
MW	97.09
InChIKey	GGWUYXFIBJPQCE-AJROLPBLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.7912
PSA	37.3
MR	25.3328
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.88496
PM7_Total_Energy_ev	-1273.9636
PM7_Electronic_Energy_ev	-4746.86061
PM7_Dipole_Debye	4.78859
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-4.027
PM7_LUMO_Energy_ev	5.577
PM7_COSMO_Area_square_ang	126.14
PM7_COSMO_Volue_cubic_ang	114.34
PM7_Electron_Affinity_ev	-5.577
PM7_Ionization_Energy_ev	4.027
PM7_Energy_Gap_ev	9.604
PM7_Global_Hardness_ev	4.802
PM7_Global_Softness_ev	0.20824656393169513
PM7_Chemical_Potential_ev	0.775
PM7_Electronigativity_ev	-0.775
PM7_Back_Donation_Energy_ev	-1.2005
PM7_Electrophilicity_ev	0.0625390462307372
OPENEYE_Name	3-oxocyclopenten-1-olate
SMILES	C1(=O)C=C(CC1)[O-]
Canonical_SMILES	OC1=CC(=O)CC1
InChI	1/C5H6O2/c6-4-1-2-5(7)3-4/h3,6H,1-2H2/p-1/fC5H5O2/h6h/q-1
InChI_3D	1S/C5H6O2/c6-4-1-2-5(7)3-4/h3,6H,1-2H2
AuxInfo	1/1/N:5,4,3,2,1,7,6/F:m/rA:12nCCCCCOO-HHHHH/rB:;s1d2;s1;s2s4;d1;s2;s3;s4;s4;s5;s5;/rC:;-1.3079,.9519,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;.5869,-.8097,0;-2.2591,1.2606,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;
Duplicates	ChEBI41456_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41456_t1.sdf