CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28422_t0 (8207)

Formula C₆H₁₀O₃

MW 130.14

InChIKey BDCLDNALSPBWPQ-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 0.24

logP 0.8303

PSA 54.37

MR 32.9278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.02141

PM7_Total_Energy_ev -1758.7021

PM7_Electronic_Energy_ev -7755.03909

PM7_Dipole_Debye 3.15201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.492

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 171.2

PM7_COSMO_Volue_cubic_ang 164.25

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 10.492

PM7_Energy_Gap_ev 10.783

PM7_Global_Hardness_ev 5.3915

PM7_Global_Softness_ev 0.1854771399425021

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.347875

PM7_Electrophilicity_ev 2.4126031948437356

OPENEYE_Name 3-oxohexanoic acid

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)/f/h8H

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

AuxInfo 1/1/N:3,6,5,4,1,2,7,8,9/E:(8,9)/F:3,6,5,4,1,2,7,9,8/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;;s1s2;s1;s3s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-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;-.75,-3.0311,0;

Duplicates ChEBI28422_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t0.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	BDCLDNALSPBWPQ-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	0.24
logP	0.8303
PSA	54.37
MR	32.9278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.02141
PM7_Total_Energy_ev	-1758.7021
PM7_Electronic_Energy_ev	-7755.03909
PM7_Dipole_Debye	3.15201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.492
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	171.2
PM7_COSMO_Volue_cubic_ang	164.25
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	10.492
PM7_Energy_Gap_ev	10.783
PM7_Global_Hardness_ev	5.3915
PM7_Global_Softness_ev	0.1854771399425021
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.347875
PM7_Electrophilicity_ev	2.4126031948437356
OPENEYE_Name	3-oxohexanoic acid
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)/f/h8H
InChI_3D	1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
AuxInfo	1/1/N:3,6,5,4,1,2,7,8,9/E:(8,9)/F:3,6,5,4,1,2,7,9,8/rA:19nCCCCCCOOOHHHHHHHHHH/rB:;;s1s2;s1;s3s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-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;-.75,-3.0311,0;
Duplicates	ChEBI28422_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28422_t0.sdf