CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28028 (7983)

Formula C₆H₁₀O₄

MW 146.14

InChIKey KIKUKXLMZJYPTL-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP -0.1973

PSA 74.6

MR 34.0896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.50253

PM7_Total_Energy_ev -2053.36167

PM7_Electronic_Energy_ev -8984.8401

PM7_Dipole_Debye 0.89714

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.615

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 185

PM7_COSMO_Volue_cubic_ang 177.1

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 10.615

PM7_Energy_Gap_ev 9.744

PM7_Global_Hardness_ev 4.872

PM7_Global_Softness_ev 0.20525451559934318

PM7_Chemical_Potential_ev -5.743

PM7_Electronigativity_ev 5.743

PM7_Back_Donation_Energy_ev -1.218

PM7_Electrophilicity_ev 3.3848572454844006

OPENEYE_Name 6-hydroxy-2-oxo-hexanoic acid

SMILES C(=O)(C(=O)O)CCCCO

Canonical_SMILES OCCCCC(=O)C(=O)O

InChI 1/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)

AuxInfo 1/1/N:4,5,3,6,1,2,10,7,8,9/E:(9,10)/F:4,5,3,6,1,2,10,7,9,8/rA:20nCCCCCCOOOOHHHHHHHHHH/rB:s1;s1;s3;s4;s5;d1;d2;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.5,4.3301,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-.25,-2.1651,0;-3,4.3301,0;

Duplicates ChEBI28028

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28028.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28028.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28028.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	KIKUKXLMZJYPTL-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	-0.1973
PSA	74.6
MR	34.0896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.50253
PM7_Total_Energy_ev	-2053.36167
PM7_Electronic_Energy_ev	-8984.8401
PM7_Dipole_Debye	0.89714
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.615
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	185
PM7_COSMO_Volue_cubic_ang	177.1
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	10.615
PM7_Energy_Gap_ev	9.744
PM7_Global_Hardness_ev	4.872
PM7_Global_Softness_ev	0.20525451559934318
PM7_Chemical_Potential_ev	-5.743
PM7_Electronigativity_ev	5.743
PM7_Back_Donation_Energy_ev	-1.218
PM7_Electrophilicity_ev	3.3848572454844006
OPENEYE_Name	6-hydroxy-2-oxo-hexanoic acid
SMILES	C(=O)(C(=O)O)CCCCO
Canonical_SMILES	OCCCCC(=O)C(=O)O
InChI	1/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)
AuxInfo	1/1/N:4,5,3,6,1,2,10,7,8,9/E:(9,10)/F:4,5,3,6,1,2,10,7,9,8/rA:20nCCCCCCOOOOHHHHHHHHHH/rB:s1;s1;s3;s4;s5;d1;d2;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.5,4.3301,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-.25,-2.1651,0;-3,4.3301,0;
Duplicates	ChEBI28028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28028.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28028.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28028.sdf