CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37030_t0 (11992)

Formula C₆H₉O₃

MW 129.14

InChIKey BDCLDNALSPBWPQ-DUKHXRGCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 0.8303

PSA 54.37

MR 32.9278

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.62082

PM7_Total_Energy_ev -1746.96577

PM7_Electronic_Energy_ev -7583.69802

PM7_Dipole_Debye 8.50505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.894

PM7_LUMO_Energy_ev 4.467

PM7_COSMO_Area_square_ang 167.76

PM7_COSMO_Volue_cubic_ang 162.35

PM7_Electron_Affinity_ev -4.467

PM7_Ionization_Energy_ev 4.894

PM7_Energy_Gap_ev 9.361

PM7_Global_Hardness_ev 4.6805

PM7_Global_Softness_ev 0.21365238756543103

PM7_Chemical_Potential_ev -0.2135

PM7_Electronigativity_ev 0.2135

PM7_Back_Donation_Energy_ev -1.170125

PM7_Electrophilicity_ev 0.004869378271552185

OPENEYE_Name 3-oxohexanoate

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

Canonical_SMILES CCCC(=O)CC(=O)O

InChI 1/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1

InChI_3D 1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)

AuxInfo 1/1/N:3,6,5,4,1,2,8,7,9/E:(8,9)/F:m/E:m/rA:18nCCCCCCO-OOHHHHHHHHH/rB:;;s1s2;s1;s3s5;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;

Duplicates ChEBI37030_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37030_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37030_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37030_t0.sdf

Formula	C₆H₉O₃
MW	129.14
InChIKey	BDCLDNALSPBWPQ-DUKHXRGCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	0.8303
PSA	54.37
MR	32.9278
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.62082
PM7_Total_Energy_ev	-1746.96577
PM7_Electronic_Energy_ev	-7583.69802
PM7_Dipole_Debye	8.50505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.894
PM7_LUMO_Energy_ev	4.467
PM7_COSMO_Area_square_ang	167.76
PM7_COSMO_Volue_cubic_ang	162.35
PM7_Electron_Affinity_ev	-4.467
PM7_Ionization_Energy_ev	4.894
PM7_Energy_Gap_ev	9.361
PM7_Global_Hardness_ev	4.6805
PM7_Global_Softness_ev	0.21365238756543103
PM7_Chemical_Potential_ev	-0.2135
PM7_Electronigativity_ev	0.2135
PM7_Back_Donation_Energy_ev	-1.170125
PM7_Electrophilicity_ev	0.004869378271552185
OPENEYE_Name	3-oxohexanoate
SMILES	C(=O)(CC(=O)[O-])CCC
Canonical_SMILES	CCCC(=O)CC(=O)O
InChI	1/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1
InChI_3D	1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
AuxInfo	1/1/N:3,6,5,4,1,2,8,7,9/E:(8,9)/F:m/E:m/rA:18nCCCCCCO-OOHHHHHHHHH/rB:;;s1s2;s1;s3s5;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-.5,-2.5981,0;1,0,0;-2,-1.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;
Duplicates	ChEBI37030_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37030_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37030_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37030_t0.sdf