CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179633_s0_t0 (95593)

Formula C₆H₈O₃

MW 128.13

InChIKey OMQHDIHZSDEIFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.1385

PSA 43.37

MR 30.327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.89938

PM7_Total_Energy_ev -1731.00598

PM7_Electronic_Energy_ev -7731.75503

PM7_Dipole_Debye 3.24553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.606

PM7_LUMO_Energy_ev 0.249

PM7_COSMO_Area_square_ang 153.46

PM7_COSMO_Volue_cubic_ang 150.28

PM7_Electron_Affinity_ev -0.249

PM7_Ionization_Energy_ev 10.606

PM7_Energy_Gap_ev 10.855

PM7_Global_Hardness_ev 5.4275

PM7_Global_Softness_ev 0.18424689083371718

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.356875

PM7_Electrophilicity_ev 2.4704617457392906

OPENEYE_Name (3~{S})-3-acetyltetrahydrofuran-2-one

SMILES C1(=O)C(CCO1)C(=O)C

Canonical_SMILES CC(=O)[C@@H]1CCOC1=O

InChI 1/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3

InChI_3D 1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3/t5-/m0/s1

AuxInfo 1/0/N:6,3,4,2,5,1,8,7,9/rA:17cCCCCCCOOOHHHHHHHH/rB:;;s3;s1s2s3;s2;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;s6;s6;/rC:-1.308,.9518,0;-.8201,-1.7406,0;;.3118,.9518,0;-1.0015,0,0;-1.6296,-2.3277,0;-2.2592,1.2604,0;.0931,-2.1481,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-1.9232,-1.9229,0;-2.0344,-2.6212,0;-1.3361,-2.7324,0;

Duplicates ChEBI179633_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t0.sdf

Formula	C₆H₈O₃
MW	128.13
InChIKey	OMQHDIHZSDEIFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.1385
PSA	43.37
MR	30.327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.89938
PM7_Total_Energy_ev	-1731.00598
PM7_Electronic_Energy_ev	-7731.75503
PM7_Dipole_Debye	3.24553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.606
PM7_LUMO_Energy_ev	0.249
PM7_COSMO_Area_square_ang	153.46
PM7_COSMO_Volue_cubic_ang	150.28
PM7_Electron_Affinity_ev	-0.249
PM7_Ionization_Energy_ev	10.606
PM7_Energy_Gap_ev	10.855
PM7_Global_Hardness_ev	5.4275
PM7_Global_Softness_ev	0.18424689083371718
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.356875
PM7_Electrophilicity_ev	2.4704617457392906
OPENEYE_Name	(3~{S})-3-acetyltetrahydrofuran-2-one
SMILES	C1(=O)C(CCO1)C(=O)C
Canonical_SMILES	CC(=O)[C@@H]1CCOC1=O
InChI	1/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
InChI_3D	1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3/t5-/m0/s1
AuxInfo	1/0/N:6,3,4,2,5,1,8,7,9/rA:17cCCCCCCOOOHHHHHHHH/rB:;;s3;s1s2s3;s2;d1;d2;s1s4;s3;s3;s4;s4;s5;s6;s6;s6;/rC:-1.308,.9518,0;-.8201,-1.7406,0;;.3118,.9518,0;-1.0015,0,0;-1.6296,-2.3277,0;-2.2592,1.2604,0;.0931,-2.1481,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-1.9232,-1.9229,0;-2.0344,-2.6212,0;-1.3361,-2.7324,0;
Duplicates	ChEBI179633_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t0.sdf