CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191099 (104960)

Formula C₂₆H₄₂O₄

MW 418.62

InChIKey ZTIBSRHEQOIADA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 8.29

logP 6.9218

PSA 52.6

MR 125.913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.36712

PM7_Total_Energy_ev -4943.85938

PM7_Electronic_Energy_ev -48373.5848

PM7_Dipole_Debye 1.85705

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.215

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 481.98

PM7_COSMO_Volue_cubic_ang 593.58

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 10.215

PM7_Energy_Gap_ev 9.556

PM7_Global_Hardness_ev 4.778

PM7_Global_Softness_ev 0.2092925910422771

PM7_Chemical_Potential_ev -5.437

PM7_Electronigativity_ev 5.437

PM7_Back_Donation_Energy_ev -1.1945

PM7_Electrophilicity_ev 3.0934458978652155

OPENEYE_Name bis(1-isobutyl-3-methyl-butyl) benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OC(CC(C)C)CC(C)C)C(=O)OC(CC(C)C)CC(C)C

Canonical_SMILES CC(CC(OC(=O)c1ccccc1C(=O)OC(CC(C)C)CC(C)C)CC(C)C)C

InChI 1/C26H42O4/c1-17(2)13-21(14-18(3)4)29-25(27)23-11-9-10-12-24(23)26(28)30-22(15-19(5)6)16-20(7)8/h9-12,17-22H,13-16H2,1-8H3

InChI_3D 1S/C26H42O4/c1-17(2)13-21(14-18(3)4)29-25(27)23-11-9-10-12-24(23)26(28)30-22(15-19(5)6)16-20(7)8/h9-12,17-22H,13-16H2,1-8H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,1,2,3,4,17,18,19,20,21,22,23,24,25,26,5,6,7,8,27,28,29,30/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;;;;;;;;;s9s10s17;s11s12s18;s13s14s19;s15s16s20;s17s18;s19s20;d7;d8;s7s25;s8s26;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;3.3397,4.2275,0;4.7046,3.8574,0;3.5944,-.2374,0;4.9594,-.6075,0;-1.866,6.5104,0;-.866,7.5104,0;-2.866,3.5104,0;-3.866,4.5104,0;2.9696,2.8625,0;3.9645,1.1275,0;-.866,5.5104,0;-1.866,4.5104,0;3.8371,3.36,0;4.4619,.26,0;-.866,6.5104,0;-2.866,4.5104,0;3.467,1.995,0;-.866,4.5104,0;1.7379,3.0001,0;.866,3.5104,0;2.5995,1.4976,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7734,4.4762,0;2.9059,3.9787,0;3.0909,4.6612,0;4.9533,3.4237,0;4.4559,4.2912,0;5.1383,4.1061,0;3.8432,-.6712,0;3.3457,.1963,0;3.1607,-.4861,0;4.5256,-.8562,0;5.3931,-.3587,0;5.2081,-1.0412,0;-1.866,6.0104,0;-1.866,7.0104,0;-2.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;-2.366,3.5104,0;-3.366,3.5104,0;-2.866,3.0104,0;-3.866,4.0104,0;-3.866,5.0104,0;-4.366,4.5104,0;2.7209,3.2963,0;2.5358,2.6138,0;4.3982,1.3763,0;3.5307,.8788,0;-.366,5.5104,0;-1.366,5.5104,0;-1.866,5.0104,0;-1.866,4.0104,0;4.0858,2.9262,0;4.8957,.5088,0;-.366,6.5104,0;-2.866,5.0104,0;3.9008,2.2438,0;-.366,4.5104,0;

Duplicates ChEBI191099

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191099.sdf

Formula	C₂₆H₄₂O₄
MW	418.62
InChIKey	ZTIBSRHEQOIADA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	8.29
logP	6.9218
PSA	52.6
MR	125.913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.36712
PM7_Total_Energy_ev	-4943.85938
PM7_Electronic_Energy_ev	-48373.5848
PM7_Dipole_Debye	1.85705
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.215
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	481.98
PM7_COSMO_Volue_cubic_ang	593.58
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	10.215
PM7_Energy_Gap_ev	9.556
PM7_Global_Hardness_ev	4.778
PM7_Global_Softness_ev	0.2092925910422771
PM7_Chemical_Potential_ev	-5.437
PM7_Electronigativity_ev	5.437
PM7_Back_Donation_Energy_ev	-1.1945
PM7_Electrophilicity_ev	3.0934458978652155
OPENEYE_Name	bis(1-isobutyl-3-methyl-butyl) benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OC(CC(C)C)CC(C)C)C(=O)OC(CC(C)C)CC(C)C
Canonical_SMILES	CC(CC(OC(=O)c1ccccc1C(=O)OC(CC(C)C)CC(C)C)CC(C)C)C
InChI	1/C26H42O4/c1-17(2)13-21(14-18(3)4)29-25(27)23-11-9-10-12-24(23)26(28)30-22(15-19(5)6)16-20(7)8/h9-12,17-22H,13-16H2,1-8H3
InChI_3D	1S/C26H42O4/c1-17(2)13-21(14-18(3)4)29-25(27)23-11-9-10-12-24(23)26(28)30-22(15-19(5)6)16-20(7)8/h9-12,17-22H,13-16H2,1-8H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,1,2,3,4,17,18,19,20,21,22,23,24,25,26,5,6,7,8,27,28,29,30/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;;;;;;;;;s9s10s17;s11s12s18;s13s14s19;s15s16s20;s17s18;s19s20;d7;d8;s7s25;s8s26;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;3.3397,4.2275,0;4.7046,3.8574,0;3.5944,-.2374,0;4.9594,-.6075,0;-1.866,6.5104,0;-.866,7.5104,0;-2.866,3.5104,0;-3.866,4.5104,0;2.9696,2.8625,0;3.9645,1.1275,0;-.866,5.5104,0;-1.866,4.5104,0;3.8371,3.36,0;4.4619,.26,0;-.866,6.5104,0;-2.866,4.5104,0;3.467,1.995,0;-.866,4.5104,0;1.7379,3.0001,0;.866,3.5104,0;2.5995,1.4976,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7734,4.4762,0;2.9059,3.9787,0;3.0909,4.6612,0;4.9533,3.4237,0;4.4559,4.2912,0;5.1383,4.1061,0;3.8432,-.6712,0;3.3457,.1963,0;3.1607,-.4861,0;4.5256,-.8562,0;5.3931,-.3587,0;5.2081,-1.0412,0;-1.866,6.0104,0;-1.866,7.0104,0;-2.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;-2.366,3.5104,0;-3.366,3.5104,0;-2.866,3.0104,0;-3.866,4.0104,0;-3.866,5.0104,0;-4.366,4.5104,0;2.7209,3.2963,0;2.5358,2.6138,0;4.3982,1.3763,0;3.5307,.8788,0;-.366,5.5104,0;-1.366,5.5104,0;-1.866,5.0104,0;-1.866,4.0104,0;4.0858,2.9262,0;4.8957,.5088,0;-.366,6.5104,0;-2.866,5.0104,0;3.9008,2.2438,0;-.366,4.5104,0;
Duplicates	ChEBI191099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191099.sdf