CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15753 (5142)

Formula C₆H₈O₅

MW 160.13

InChIKey FGSBNBBHOZHUBO-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP -0.105

PSA 91.67

MR 34.6996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.49311

PM7_Total_Energy_ev -2322.07781

PM7_Electronic_Energy_ev -10112.02832

PM7_Dipole_Debye 2.53991

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.713

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 187.41

PM7_COSMO_Volue_cubic_ang 181.32

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 10.713

PM7_Energy_Gap_ev 9.75

PM7_Global_Hardness_ev 4.875

PM7_Global_Softness_ev 0.20512820512820512

PM7_Chemical_Potential_ev -5.838

PM7_Electronigativity_ev 5.838

PM7_Back_Donation_Energy_ev -1.21875

PM7_Electrophilicity_ev 3.495614769230769

OPENEYE_Name 2-oxohexanedioic acid

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

Canonical_SMILES OC(=O)CCCC(=O)C(=O)O

InChI 1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

AuxInfo 1/1/N:6,4,5,1,3,2,7,9,11,8,10/E:(8,9)(10,11)/F:6,4,5,1,3,2,7,11,9,10,8/rA:19nCCCCCCOOOOOHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s10;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1.5,4.3301,0;0,-1.7321,0;-3,3.4641,0;-.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;-.25,-2.1651,0;-3.25,3.8971,0;

Duplicates ChEBI15753

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15753.sdf

Formula	C₆H₈O₅
MW	160.13
InChIKey	FGSBNBBHOZHUBO-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	-0.105
PSA	91.67
MR	34.6996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.49311
PM7_Total_Energy_ev	-2322.07781
PM7_Electronic_Energy_ev	-10112.02832
PM7_Dipole_Debye	2.53991
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.713
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	187.41
PM7_COSMO_Volue_cubic_ang	181.32
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	10.713
PM7_Energy_Gap_ev	9.75
PM7_Global_Hardness_ev	4.875
PM7_Global_Softness_ev	0.20512820512820512
PM7_Chemical_Potential_ev	-5.838
PM7_Electronigativity_ev	5.838
PM7_Back_Donation_Energy_ev	-1.21875
PM7_Electrophilicity_ev	3.495614769230769
OPENEYE_Name	2-oxohexanedioic acid
SMILES	C(=O)(C(=O)O)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCC(=O)C(=O)O
InChI	1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
AuxInfo	1/1/N:6,4,5,1,3,2,7,9,11,8,10/E:(8,9)(10,11)/F:6,4,5,1,3,2,7,11,9,10,8/rA:19nCCCCCCOOOOOHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s10;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1.5,4.3301,0;0,-1.7321,0;-3,3.4641,0;-.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;-.25,-2.1651,0;-3.25,3.8971,0;
Duplicates	ChEBI15753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15753.sdf