CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36436_s0 (11834)

Formula C₅H₆O₂

MW 98.1

InChIKey BGLUXFNVVSVEET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 0.73

logP 0.4879

PSA 26.3

MR 24.846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.5434

PM7_Total_Energy_ev -1285.1028

PM7_Electronic_Energy_ev -5016.67714

PM7_Dipole_Debye 5.1158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.734

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 128.86

PM7_COSMO_Volue_cubic_ang 118.14

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 10.734

PM7_Energy_Gap_ev 10.136

PM7_Global_Hardness_ev 5.068

PM7_Global_Softness_ev 0.19731649565903708

PM7_Chemical_Potential_ev -5.666

PM7_Electronigativity_ev 5.666

PM7_Back_Donation_Energy_ev -1.267

PM7_Electrophilicity_ev 3.167280584056827

OPENEYE_Name (2~{R})-2-methyl-2~{H}-furan-5-one

SMILES C1=CC(OC1=O)C

Canonical_SMILES C[C@@H]1C=CC(=O)O1

InChI 1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3

InChI_3D 1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1

AuxInfo 1/0/N:5,2,1,4,3,6,7/rA:13cCCCCCOOHHHHHH/rB:d1;s1;s2;s4;d3;s3s4;s1;s2;s4;s5;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2261,.5435,0;-1.2577,1.2604,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;

Duplicates ChEBI36436_s0;ChEBI36443;ChEBI36444

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36436_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36436_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36436_s0.sdf

Formula	C₅H₆O₂
MW	98.1
InChIKey	BGLUXFNVVSVEET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	0.73
logP	0.4879
PSA	26.3
MR	24.846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.5434
PM7_Total_Energy_ev	-1285.1028
PM7_Electronic_Energy_ev	-5016.67714
PM7_Dipole_Debye	5.1158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.734
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	128.86
PM7_COSMO_Volue_cubic_ang	118.14
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	10.734
PM7_Energy_Gap_ev	10.136
PM7_Global_Hardness_ev	5.068
PM7_Global_Softness_ev	0.19731649565903708
PM7_Chemical_Potential_ev	-5.666
PM7_Electronigativity_ev	5.666
PM7_Back_Donation_Energy_ev	-1.267
PM7_Electrophilicity_ev	3.167280584056827
OPENEYE_Name	(2~{R})-2-methyl-2~{H}-furan-5-one
SMILES	C1=CC(OC1=O)C
Canonical_SMILES	C[C@@H]1C=CC(=O)O1
InChI	1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3
InChI_3D	1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1
AuxInfo	1/0/N:5,2,1,4,3,6,7/rA:13cCCCCCOOHHHHHH/rB:d1;s1;s2;s4;d3;s3s4;s1;s2;s4;s5;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2261,.5435,0;-1.2577,1.2604,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;
Duplicates	ChEBI36436_s0;ChEBI36443;ChEBI36444
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36436_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36436_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36436_s0.sdf