CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36165 (11752)

Formula C₇H₁₀O₄

MW 158.15

InChIKey WLJVNTCWHIRURA-ZNPOAARCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.1061

PSA 74.6

MR 39.3066

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.46158

PM7_Total_Energy_ev -2178.27219

PM7_Electronic_Energy_ev -9769.44879

PM7_Dipole_Debye 4.76622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.294

PM7_LUMO_Energy_ev 9.56

PM7_COSMO_Area_square_ang 198.93

PM7_COSMO_Volue_cubic_ang 194.99

PM7_Electron_Affinity_ev -9.56

PM7_Ionization_Energy_ev 2.294

PM7_Energy_Gap_ev 11.854

PM7_Global_Hardness_ev 5.927

PM7_Global_Softness_ev 0.16871941960519657

PM7_Chemical_Potential_ev 3.633

PM7_Electronigativity_ev -3.633

PM7_Back_Donation_Energy_ev -1.48175

PM7_Electrophilicity_ev 1.1134375738147462

OPENEYE_Name heptanedioate

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

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

InChI 1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2/fC7H10O4/q-2

InChI_3D 1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

AuxInfo 1/1/N:7,5,6,3,4,1,2,8,10,9,11/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:m/E:m/rA:21nCCCCCCCO-O-OOHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-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;-.5,.866,0;-2.5,-6.0622,0;1,0,0;-4,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;

Duplicates ChEBI36165

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36165.sdf

Formula	C₇H₁₀O₄
MW	158.15
InChIKey	WLJVNTCWHIRURA-ZNPOAARCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.1061
PSA	74.6
MR	39.3066
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.46158
PM7_Total_Energy_ev	-2178.27219
PM7_Electronic_Energy_ev	-9769.44879
PM7_Dipole_Debye	4.76622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.294
PM7_LUMO_Energy_ev	9.56
PM7_COSMO_Area_square_ang	198.93
PM7_COSMO_Volue_cubic_ang	194.99
PM7_Electron_Affinity_ev	-9.56
PM7_Ionization_Energy_ev	2.294
PM7_Energy_Gap_ev	11.854
PM7_Global_Hardness_ev	5.927
PM7_Global_Softness_ev	0.16871941960519657
PM7_Chemical_Potential_ev	3.633
PM7_Electronigativity_ev	-3.633
PM7_Back_Donation_Energy_ev	-1.48175
PM7_Electrophilicity_ev	1.1134375738147462
OPENEYE_Name	heptanedioate
SMILES	C(=O)(CCCCCC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CCCCCC(=O)O
InChI	1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2/fC7H10O4/q-2
InChI_3D	1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
AuxInfo	1/1/N:7,5,6,3,4,1,2,8,10,9,11/E:(2,3)(4,5)(6,7)(8,9,10,11)/gE:(1,2)/F:m/E:m/rA:21nCCCCCCCO-O-OOHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-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;-.5,.866,0;-2.5,-6.0622,0;1,0,0;-4,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;
Duplicates	ChEBI36165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36165.sdf