CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20051_s0 (7194)

Formula C₆H₉O₄

MW 145.13

InChIKey APWDZEIBFNZVND-UEMKZCMGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP -0.1989

PSA 74.6

MR 34.0896

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.5632

PM7_Total_Energy_ev -2042.3844

PM7_Electronic_Energy_ev -9279.3266

PM7_Dipole_Debye 8.28348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.883

PM7_LUMO_Energy_ev 3.599

PM7_COSMO_Area_square_ang 170.97

PM7_COSMO_Volue_cubic_ang 174.16

PM7_Electron_Affinity_ev -3.599

PM7_Ionization_Energy_ev 4.883

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -0.642

PM7_Electronigativity_ev 0.642

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 0.048592784720584765

OPENEYE_Name (3~{S})-3-hydroxy-5-oxo-hexanoate

SMILES C(=O)(C)CC(CC(=O)[O-])O

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

InChI 1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1/fC6H9O4/q-1

InChI_3D 1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,8,10,7,9/E:(9,10)/F:m/E:m/rA:19cCCCCCCO-OOOHHHHHHHHH/rB:;s1;s1;s2;s4s5;s2;d1;d2;s6;s3;s3;s3;s4;s4;s5;s5;s6;s10;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-3,3.4641,0;1,0,0;-1.5,4.3301,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.866,.7321,0;

Duplicates ChEBI20051_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20051_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20051_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20051_s0.sdf

Formula	C₆H₉O₄
MW	145.13
InChIKey	APWDZEIBFNZVND-UEMKZCMGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	-0.1989
PSA	74.6
MR	34.0896
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.5632
PM7_Total_Energy_ev	-2042.3844
PM7_Electronic_Energy_ev	-9279.3266
PM7_Dipole_Debye	8.28348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.883
PM7_LUMO_Energy_ev	3.599
PM7_COSMO_Area_square_ang	170.97
PM7_COSMO_Volue_cubic_ang	174.16
PM7_Electron_Affinity_ev	-3.599
PM7_Ionization_Energy_ev	4.883
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-0.642
PM7_Electronigativity_ev	0.642
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	0.048592784720584765
OPENEYE_Name	(3~{S})-3-hydroxy-5-oxo-hexanoate
SMILES	C(=O)(C)CC(CC(=O)[O-])O
Canonical_SMILES	CC(=O)C[C@@H](CC(=O)O)O
InChI	1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1/fC6H9O4/q-1
InChI_3D	1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,8,10,7,9/E:(9,10)/F:m/E:m/rA:19cCCCCCCO-OOOHHHHHHHHH/rB:;s1;s1;s2;s4s5;s2;d1;d2;s6;s3;s3;s3;s4;s4;s5;s5;s6;s10;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-3,3.4641,0;1,0,0;-1.5,4.3301,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-.567,1.9821,0;-1.866,.7321,0;
Duplicates	ChEBI20051_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20051_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20051_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20051_s0.sdf