CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34715 (11193)

Formula C₈H₁₄O₄

MW 174.2

InChIKey UDSFAEKRVUSQDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 0.8928

PSA 52.6

MR 43.14

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.78204

PM7_Total_Energy_ev -2353.64344

PM7_Electronic_Energy_ev -11688.64167

PM7_Dipole_Debye 0.03636

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.837

PM7_LUMO_Energy_ev 0.912

PM7_COSMO_Area_square_ang 225.4

PM7_COSMO_Volue_cubic_ang 219.45

PM7_Electron_Affinity_ev -0.912

PM7_Ionization_Energy_ev 10.837

PM7_Energy_Gap_ev 11.749

PM7_Global_Hardness_ev 5.8745

PM7_Global_Softness_ev 0.17022725338326666

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.468625

PM7_Electrophilicity_ev 2.096042748319006

OPENEYE_Name dimethyl hexanedioate

SMILES C(=O)(CCCCC(=O)OC)OC

Canonical_SMILES COC(=O)CCCCC(=O)OC

InChI 1/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3

InChI_3D 1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3

AuxInfo 1/0/N:3,4,7,8,5,6,1,2,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26nCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-2.5,-4.3301,0;0,1.7321,0;-4,-5.1962,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2,-5.1962,0;-.5,.866,0;-3.5,-4.3301,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;

Duplicates ChEBI34715

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34715.sdf

Formula	C₈H₁₄O₄
MW	174.2
InChIKey	UDSFAEKRVUSQDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	0.8928
PSA	52.6
MR	43.14
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.78204
PM7_Total_Energy_ev	-2353.64344
PM7_Electronic_Energy_ev	-11688.64167
PM7_Dipole_Debye	0.03636
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.837
PM7_LUMO_Energy_ev	0.912
PM7_COSMO_Area_square_ang	225.4
PM7_COSMO_Volue_cubic_ang	219.45
PM7_Electron_Affinity_ev	-0.912
PM7_Ionization_Energy_ev	10.837
PM7_Energy_Gap_ev	11.749
PM7_Global_Hardness_ev	5.8745
PM7_Global_Softness_ev	0.17022725338326666
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.468625
PM7_Electrophilicity_ev	2.096042748319006
OPENEYE_Name	dimethyl hexanedioate
SMILES	C(=O)(CCCCC(=O)OC)OC
Canonical_SMILES	COC(=O)CCCCC(=O)OC
InChI	1/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
InChI_3D	1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
AuxInfo	1/0/N:3,4,7,8,5,6,1,2,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26nCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-2.5,-4.3301,0;0,1.7321,0;-4,-5.1962,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2,-5.1962,0;-.5,.866,0;-3.5,-4.3301,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;
Duplicates	ChEBI34715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34715.sdf