CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34708 (11186)

Formula C₁₄H₂₆O₄

MW 258.36

InChIKey RDOFJDLLWVCMRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

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 3.05

logP 2.9452

PSA 52.6

MR 71.982

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.51939

PM7_Total_Energy_ev -3253.56337

PM7_Electronic_Energy_ev -22569.82891

PM7_Dipole_Debye 3.50249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.491

PM7_LUMO_Energy_ev 1.051

PM7_COSMO_Area_square_ang 321.24

PM7_COSMO_Volue_cubic_ang 358.11

PM7_Electron_Affinity_ev -1.051

PM7_Ionization_Energy_ev 10.491

PM7_Energy_Gap_ev 11.542

PM7_Global_Hardness_ev 5.771

PM7_Global_Softness_ev 0.17328019407381737

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.44275

PM7_Electrophilicity_ev 1.9302027378270663

OPENEYE_Name diisobutyl hexanedioate

SMILES C(=O)(CCCCC(=O)OCC(C)C)OCC(C)C

Canonical_SMILES CC(COC(=O)CCCCC(=O)OCC(C)C)C

InChI 1/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3

InChI_3D 1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3

AuxInfo 1/0/N:3,4,5,6,9,10,7,8,11,12,13,14,1,2,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;;;s3s4s11;s5s6s12;d1;d2;s1s11;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-1.134,-3.9641,0;-2.5,1.866,0;-3.5,.866,0;1.9641,-3.5981,0;2.3301,-4.9641,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;.5981,-3.9641,0;-2.5,.866,0;1.4641,-4.4641,0;1,0,0;-1.134,-4.9641,0;-.5,.866,0;-.2679,-3.4641,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;1.5311,-3.3481,0;2.3971,-3.8481,0;2.2141,-3.1651,0;2.5801,-4.5311,0;2.0801,-5.3971,0;2.7631,-5.2141,0;-.067,-1.116,0;-.933,-.616,0;-2.25,-3.8971,0;-2.433,-3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.5,.366,0;-1.5,1.366,0;.3481,-4.3971,0;.8481,-3.5311,0;-2.5,.366,0;1.2141,-4.8971,0;

Duplicates ChEBI34708

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34708.sdf

Formula	C₁₄H₂₆O₄
MW	258.36
InChIKey	RDOFJDLLWVCMRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
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	3.05
logP	2.9452
PSA	52.6
MR	71.982
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.51939
PM7_Total_Energy_ev	-3253.56337
PM7_Electronic_Energy_ev	-22569.82891
PM7_Dipole_Debye	3.50249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.491
PM7_LUMO_Energy_ev	1.051
PM7_COSMO_Area_square_ang	321.24
PM7_COSMO_Volue_cubic_ang	358.11
PM7_Electron_Affinity_ev	-1.051
PM7_Ionization_Energy_ev	10.491
PM7_Energy_Gap_ev	11.542
PM7_Global_Hardness_ev	5.771
PM7_Global_Softness_ev	0.17328019407381737
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.44275
PM7_Electrophilicity_ev	1.9302027378270663
OPENEYE_Name	diisobutyl hexanedioate
SMILES	C(=O)(CCCCC(=O)OCC(C)C)OCC(C)C
Canonical_SMILES	CC(COC(=O)CCCCC(=O)OCC(C)C)C
InChI	1/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChI_3D	1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
AuxInfo	1/0/N:3,4,5,6,9,10,7,8,11,12,13,14,1,2,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;;;s3s4s11;s5s6s12;d1;d2;s1s11;s2s12;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;-1.134,-3.9641,0;-2.5,1.866,0;-3.5,.866,0;1.9641,-3.5981,0;2.3301,-4.9641,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;.5981,-3.9641,0;-2.5,.866,0;1.4641,-4.4641,0;1,0,0;-1.134,-4.9641,0;-.5,.866,0;-.2679,-3.4641,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;1.5311,-3.3481,0;2.3971,-3.8481,0;2.2141,-3.1651,0;2.5801,-4.5311,0;2.0801,-5.3971,0;2.7631,-5.2141,0;-.067,-1.116,0;-.933,-.616,0;-2.25,-3.8971,0;-2.433,-3.2141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.5,.366,0;-1.5,1.366,0;.3481,-4.3971,0;.8481,-3.5311,0;-2.5,.366,0;1.2141,-4.8971,0;
Duplicates	ChEBI34708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34708.sdf