CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15888 (5247)

Formula C₆H₁₀O₃

MW 130.14

InChIKey MGTZCLMLSSAXLD-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.8303

PSA 54.37

MR 32.9278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.13232

PM7_Total_Energy_ev -1758.80091

PM7_Electronic_Energy_ev -7581.27667

PM7_Dipole_Debye 4.79786

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.31

PM7_LUMO_Energy_ev 0.617

PM7_COSMO_Area_square_ang 173.95

PM7_COSMO_Volue_cubic_ang 165.94

PM7_Electron_Affinity_ev -0.617

PM7_Ionization_Energy_ev 10.31

PM7_Energy_Gap_ev 10.927

PM7_Global_Hardness_ev 5.4635

PM7_Global_Softness_ev 0.18303285439736433

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -1.365875

PM7_Electrophilicity_ev 2.149589297153839

OPENEYE_Name 5-oxohexanoic acid

SMILES C(=O)(C)CCCC(=O)O

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

InChI 1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:3,6,4,5,1,2,7,8,9/E:(8,9)/F:3,6,4,5,1,2,7,9,8/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;s1;s1;s2;s4s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,4.3301,0;-3,3.4641,0;-.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;-1.433,1.4821,0;-.567,1.9821,0;-3.25,3.8971,0;

Duplicates ChEBI15888

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15888.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15888.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15888.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	MGTZCLMLSSAXLD-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.8303
PSA	54.37
MR	32.9278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.13232
PM7_Total_Energy_ev	-1758.80091
PM7_Electronic_Energy_ev	-7581.27667
PM7_Dipole_Debye	4.79786
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.31
PM7_LUMO_Energy_ev	0.617
PM7_COSMO_Area_square_ang	173.95
PM7_COSMO_Volue_cubic_ang	165.94
PM7_Electron_Affinity_ev	-0.617
PM7_Ionization_Energy_ev	10.31
PM7_Energy_Gap_ev	10.927
PM7_Global_Hardness_ev	5.4635
PM7_Global_Softness_ev	0.18303285439736433
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-1.365875
PM7_Electrophilicity_ev	2.149589297153839
OPENEYE_Name	5-oxohexanoic acid
SMILES	C(=O)(C)CCCC(=O)O
Canonical_SMILES	CC(=O)CCCC(=O)O
InChI	1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
AuxInfo	1/1/N:3,6,4,5,1,2,7,8,9/E:(8,9)/F:3,6,4,5,1,2,7,9,8/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;s1;s1;s2;s4s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,4.3301,0;-3,3.4641,0;-.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;-1.433,1.4821,0;-.567,1.9821,0;-3.25,3.8971,0;
Duplicates	ChEBI15888
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15888.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15888.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15888.sdf