CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18322 (6958)

Formula C₆H₉O₃

MW 129.14

InChIKey PNPPVRALIYXJBW-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 6

Unbranched_Chain 6

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 0.64

logP 0.8303

PSA 54.37

MR 32.9278

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.1176

PM7_Total_Energy_ev -1746.34252

PM7_Electronic_Energy_ev -7269.09146

PM7_Dipole_Debye 14.67943

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.393

PM7_LUMO_Energy_ev 2.787

PM7_COSMO_Area_square_ang 171.72

PM7_COSMO_Volue_cubic_ang 163.52

PM7_Electron_Affinity_ev -2.787

PM7_Ionization_Energy_ev 4.393

PM7_Energy_Gap_ev 7.18

PM7_Global_Hardness_ev 3.59

PM7_Global_Softness_ev 0.2785515320334262

PM7_Chemical_Potential_ev -0.803

PM7_Electronigativity_ev 0.803

PM7_Back_Donation_Energy_ev -0.8975

PM7_Electrophilicity_ev 0.08980626740947076

OPENEYE_Name 6-oxohexanoate

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

Canonical_SMILES O=CCCCCC(=O)O

InChI 1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1/fC6H9O3/q-1

InChI_3D 1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)

AuxInfo 1/1/N:5,6,3,4,1,2,8,7,9/E:(8,9)/F:m/E:m/rA:18nCCCCCCO-OOHHHHHHHHH/rB:;s1;s2;s3;s4s5;s2;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates ChEBI18322

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18322.sdf

Formula	C₆H₉O₃
MW	129.14
InChIKey	PNPPVRALIYXJBW-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	6
Unbranched_Chain	6
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	0.64
logP	0.8303
PSA	54.37
MR	32.9278
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.1176
PM7_Total_Energy_ev	-1746.34252
PM7_Electronic_Energy_ev	-7269.09146
PM7_Dipole_Debye	14.67943
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.393
PM7_LUMO_Energy_ev	2.787
PM7_COSMO_Area_square_ang	171.72
PM7_COSMO_Volue_cubic_ang	163.52
PM7_Electron_Affinity_ev	-2.787
PM7_Ionization_Energy_ev	4.393
PM7_Energy_Gap_ev	7.18
PM7_Global_Hardness_ev	3.59
PM7_Global_Softness_ev	0.2785515320334262
PM7_Chemical_Potential_ev	-0.803
PM7_Electronigativity_ev	0.803
PM7_Back_Donation_Energy_ev	-0.8975
PM7_Electrophilicity_ev	0.08980626740947076
OPENEYE_Name	6-oxohexanoate
SMILES	C(=O)CCCCC(=O)[O-]
Canonical_SMILES	O=CCCCCC(=O)O
InChI	1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1/fC6H9O3/q-1
InChI_3D	1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)
AuxInfo	1/1/N:5,6,3,4,1,2,8,7,9/E:(8,9)/F:m/E:m/rA:18nCCCCCCO-OOHHHHHHHHH/rB:;s1;s2;s3;s4s5;s2;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	ChEBI18322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18322.sdf