CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4893_t0 (2035)

Formula C₆H₁₀O₃

MW 130.14

InChIKey XYIBRDXRRQCHLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

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 0.19

logP 0.5286

PSA 43.37

MR 32.441

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.10514

PM7_Total_Energy_ev -1758.44849

PM7_Electronic_Energy_ev -7781.26104

PM7_Dipole_Debye 3.88735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.464

PM7_LUMO_Energy_ev 0.383

PM7_COSMO_Area_square_ang 173.71

PM7_COSMO_Volue_cubic_ang 163.98

PM7_Electron_Affinity_ev -0.383

PM7_Ionization_Energy_ev 10.464

PM7_Energy_Gap_ev 10.847

PM7_Global_Hardness_ev 5.4235

PM7_Global_Softness_ev 0.18438277864847424

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -1.355875

PM7_Electrophilicity_ev 2.342273462708583

OPENEYE_Name ethyl 3-oxobutanoate

SMILES C(=O)(C)CC(=O)OCC

Canonical_SMILES CCOC(=O)CC(=O)C

InChI 1/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

InChI_3D 1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

AuxInfo 1/0/N:4,3,6,5,1,2,7,8,9/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;s1;;s1s2;s4;d1;d2;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-1,1.7321,0;-.5,-.866,0;-3,3.4641,0;-.5,.866,0;-2.5,2.5981,0;1,0,0;-.5,2.5981,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-2.067,2.8481,0;-2.933,2.3481,0;

Duplicates ChEBI4893_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t0.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	XYIBRDXRRQCHLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
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	0.19
logP	0.5286
PSA	43.37
MR	32.441
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.10514
PM7_Total_Energy_ev	-1758.44849
PM7_Electronic_Energy_ev	-7781.26104
PM7_Dipole_Debye	3.88735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.464
PM7_LUMO_Energy_ev	0.383
PM7_COSMO_Area_square_ang	173.71
PM7_COSMO_Volue_cubic_ang	163.98
PM7_Electron_Affinity_ev	-0.383
PM7_Ionization_Energy_ev	10.464
PM7_Energy_Gap_ev	10.847
PM7_Global_Hardness_ev	5.4235
PM7_Global_Softness_ev	0.18438277864847424
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-1.355875
PM7_Electrophilicity_ev	2.342273462708583
OPENEYE_Name	ethyl 3-oxobutanoate
SMILES	C(=O)(C)CC(=O)OCC
Canonical_SMILES	CCOC(=O)CC(=O)C
InChI	1/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChI_3D	1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
AuxInfo	1/0/N:4,3,6,5,1,2,7,8,9/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;s1;;s1s2;s4;d1;d2;s2s6;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-1,1.7321,0;-.5,-.866,0;-3,3.4641,0;-.5,.866,0;-2.5,2.5981,0;1,0,0;-.5,2.5981,0;-2,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-2.067,2.8481,0;-2.933,2.3481,0;
Duplicates	ChEBI4893_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4893_t0.sdf