CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177882 (94123)

Formula C₈H₁₀O₅

MW 186.16

InChIKey HAGOOZVJLSSXGZ-NVANQZSPNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 0.6752

PSA 91.67

MR 44.3136

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.54466

PM7_Total_Energy_ev -2596.6528

PM7_Electronic_Energy_ev -12130.76034

PM7_Dipole_Debye 2.83726

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.708

PM7_LUMO_Energy_ev 6.35

PM7_COSMO_Area_square_ang 223.95

PM7_COSMO_Volue_cubic_ang 222.3

PM7_Electron_Affinity_ev -6.35

PM7_Ionization_Energy_ev 2.708

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev 1.821

PM7_Electronigativity_ev -1.821

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 0.3660897549127843

OPENEYE_Name 2-oxooctanedioate

SMILES C(=O)(C(=O)[O-])CCCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCCCC(=O)C(=O)O

InChI 1/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)/p-2/fC8H10O5/q-2

InChI_3D 1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)

AuxInfo 1/1/N:8,6,7,4,5,1,3,2,11,10,13,9,12/E:(10,11)(12,13)/F:m/E:m/rA:23nCCCCCCCCO-O-OOOHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6s7;s2;s3;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-3,5.1962,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;0,-1.7321,0;-4,5.1962,0;1,0,0;-1.5,-.866,0;-2.5,6.0622,0;-.933,.616,0;-.067,1.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.933,2.3481,0;-1.067,2.8481,0;

Duplicates ChEBI177882

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177882.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177882.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177882.sdf

Formula	C₈H₁₀O₅
MW	186.16
InChIKey	HAGOOZVJLSSXGZ-NVANQZSPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	0.6752
PSA	91.67
MR	44.3136
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.54466
PM7_Total_Energy_ev	-2596.6528
PM7_Electronic_Energy_ev	-12130.76034
PM7_Dipole_Debye	2.83726
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.708
PM7_LUMO_Energy_ev	6.35
PM7_COSMO_Area_square_ang	223.95
PM7_COSMO_Volue_cubic_ang	222.3
PM7_Electron_Affinity_ev	-6.35
PM7_Ionization_Energy_ev	2.708
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	1.821
PM7_Electronigativity_ev	-1.821
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	0.3660897549127843
OPENEYE_Name	2-oxooctanedioate
SMILES	C(=O)(C(=O)[O-])CCCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCCCC(=O)C(=O)O
InChI	1/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)/p-2/fC8H10O5/q-2
InChI_3D	1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)
AuxInfo	1/1/N:8,6,7,4,5,1,3,2,11,10,13,9,12/E:(10,11)(12,13)/F:m/E:m/rA:23nCCCCCCCCO-O-OOOHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6s7;s2;s3;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-3,5.1962,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;0,-1.7321,0;-4,5.1962,0;1,0,0;-1.5,-.866,0;-2.5,6.0622,0;-.933,.616,0;-.067,1.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.933,2.3481,0;-1.067,2.8481,0;
Duplicates	ChEBI177882
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177882.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177882.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177882.sdf