CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180089 (96020)

Formula C₆H₁₀O₃

MW 130.14

InChIKey CLJBDOUIEHLLEN-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 2

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 -0.5

logP 0.8303

PSA 54.37

MR 32.9278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.00761

PM7_Total_Energy_ev -1758.79516

PM7_Electronic_Energy_ev -7647.96312

PM7_Dipole_Debye 1.56632

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev 0.54

PM7_COSMO_Area_square_ang 172.03

PM7_COSMO_Volue_cubic_ang 164.51

PM7_Electron_Affinity_ev -0.54

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 10.869

PM7_Global_Hardness_ev 5.4345

PM7_Global_Softness_ev 0.18400956849756187

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.358625

PM7_Electrophilicity_ev 2.2040785950869446

OPENEYE_Name 4-oxohexanoic acid

SMILES C(=O)(CC)CCC(=O)O

Canonical_SMILES CCC(=O)CCC(=O)O

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

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

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9/E:(8,9)/F:3,4,5,6,1,2,7,9,8/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;;s1s3;s1;s2s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-1.5,2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1,3.4641,0;-2.5,2.5981,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.75,3.0311,0;

Duplicates ChEBI180089

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180089.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180089.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180089.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	CLJBDOUIEHLLEN-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	2
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	-0.5
logP	0.8303
PSA	54.37
MR	32.9278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.00761
PM7_Total_Energy_ev	-1758.79516
PM7_Electronic_Energy_ev	-7647.96312
PM7_Dipole_Debye	1.56632
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	0.54
PM7_COSMO_Area_square_ang	172.03
PM7_COSMO_Volue_cubic_ang	164.51
PM7_Electron_Affinity_ev	-0.54
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	10.869
PM7_Global_Hardness_ev	5.4345
PM7_Global_Softness_ev	0.18400956849756187
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.358625
PM7_Electrophilicity_ev	2.2040785950869446
OPENEYE_Name	4-oxohexanoic acid
SMILES	C(=O)(CC)CCC(=O)O
Canonical_SMILES	CCC(=O)CCC(=O)O
InChI	1/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9)
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9/E:(8,9)/F:3,4,5,6,1,2,7,9,8/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;;s1s3;s1;s2s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-1.5,2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1,3.4641,0;-2.5,2.5981,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.75,3.0311,0;
Duplicates	ChEBI180089
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180089.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180089.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180089.sdf