CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195253_s0 (108412)

Formula C₅H₆O₃

MW 114.1

InChIKey HQIZYPQNJWENRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP -0.1921

PSA 46.53

MR 26.0078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.64015

PM7_Total_Energy_ev -1580.43128

PM7_Electronic_Energy_ev -6383.72327

PM7_Dipole_Debye 3.74648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.855

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 139.18

PM7_COSMO_Volue_cubic_ang 128.61

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 10.855

PM7_Energy_Gap_ev 10.086

PM7_Global_Hardness_ev 5.043

PM7_Global_Softness_ev 0.198294665873488

PM7_Chemical_Potential_ev -5.812

PM7_Electronigativity_ev 5.812

PM7_Back_Donation_Energy_ev -1.26075

PM7_Electrophilicity_ev 3.3491318659528058

OPENEYE_Name (2~{R})-2-hydroxy-4-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1O)C

Canonical_SMILES O[C@@H]1OC(=O)C(=C1)C

InChI 1/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,4,6H,1H3

InChI_3D 1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,4,6H,1H3/t4-/m1/s1

AuxInfo 1/0/N:5,1,2,4,3,8,6,7/rA:14cCCCCCOOOHHHHHH/rB:d1;s2;s1;s2;d3;s3s4;s4;s1;s4;s5;s5;s5;s8;/rC:;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;-1.5903,-.8082,0;-2.2592,1.2604,0;-.5007,1.5426,0;.8127,1.8173,0;.2934,-.4049,0;.7682,.7476,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;.5632,2.2506,0;

Duplicates ChEBI195253_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195253_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195253_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195253_s0.sdf

Formula	C₅H₆O₃
MW	114.1
InChIKey	HQIZYPQNJWENRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	-0.1921
PSA	46.53
MR	26.0078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.64015
PM7_Total_Energy_ev	-1580.43128
PM7_Electronic_Energy_ev	-6383.72327
PM7_Dipole_Debye	3.74648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.855
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	139.18
PM7_COSMO_Volue_cubic_ang	128.61
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	10.855
PM7_Energy_Gap_ev	10.086
PM7_Global_Hardness_ev	5.043
PM7_Global_Softness_ev	0.198294665873488
PM7_Chemical_Potential_ev	-5.812
PM7_Electronigativity_ev	5.812
PM7_Back_Donation_Energy_ev	-1.26075
PM7_Electrophilicity_ev	3.3491318659528058
OPENEYE_Name	(2~{R})-2-hydroxy-4-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1O)C
Canonical_SMILES	O[C@@H]1OC(=O)C(=C1)C
InChI	1/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,4,6H,1H3
InChI_3D	1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,4,6H,1H3/t4-/m1/s1
AuxInfo	1/0/N:5,1,2,4,3,8,6,7/rA:14cCCCCCOOOHHHHHH/rB:d1;s2;s1;s2;d3;s3s4;s4;s1;s4;s5;s5;s5;s8;/rC:;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;-1.5903,-.8082,0;-2.2592,1.2604,0;-.5007,1.5426,0;.8127,1.8173,0;.2934,-.4049,0;.7682,.7476,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;.5632,2.2506,0;
Duplicates	ChEBI195253_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195253_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195253_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195253_s0.sdf