CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34676 (11160)

Formula C₂₈H₄₆O₄

MW 446.67

InChIKey PGIBJVOPLXHHGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 22

Unbranched_Chain 11

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 10.16

logP 8.2816

PSA 52.6

MR 135.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.02816

PM7_Total_Energy_ev -5243.58057

PM7_Electronic_Energy_ev -51008.12234

PM7_Dipole_Debye 4.13651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.288

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 510.53

PM7_COSMO_Volue_cubic_ang 644.31

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 10.288

PM7_Energy_Gap_ev 9.501

PM7_Global_Hardness_ev 4.7505

PM7_Global_Softness_ev 0.2105041574571098

PM7_Chemical_Potential_ev -5.5375

PM7_Electronigativity_ev 5.5375

PM7_Back_Donation_Energy_ev -1.187625

PM7_Electrophilicity_ev 3.227439874750026

OPENEYE_Name didecyl benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC

InChI 1/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3

InChI_3D 1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,25,26,3,4,27,28,5,6,7,8,29,30,31,32/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)(31,32)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;d7;d8;s7s27;s8s28;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.7604,0;10.4129,7.9746,0;-9.5263,-.7396,0;9.5454,7.4771,0;-8.6603,-.2396,0;8.6779,6.9797,0;-7.7942,.2604,0;7.8104,6.4822,0;-6.9282,.7604,0;6.9429,5.9848,0;-6.0622,1.2604,0;6.0754,5.4874,0;-5.1962,1.7604,0;5.2079,4.9899,0;-4.3301,2.2604,0;4.3404,4.4925,0;-3.4641,2.7604,0;3.4729,3.995,0;-2.5981,3.2604,0;2.6054,3.4976,0;-1.7321,3.7604,0;2.5995,1.4976,0;.866,4.2604,0;1.7379,3.0001,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;10.1642,8.4083,0;10.6616,7.5408,0;10.8467,8.2233,0;-9.7763,-.3066,0;-9.2763,-1.1726,0;-9.9593,-.9896,0;9.7941,7.0434,0;9.2967,7.9109,0;-8.4103,-.6726,0;-8.9103,.1934,0;8.9266,6.5459,0;8.4292,7.4134,0;-7.5442,-.1726,0;-8.0442,.6934,0;8.0591,6.0485,0;7.5617,6.916,0;-6.6782,.3274,0;-7.1782,1.1934,0;7.1916,5.551,0;6.6942,6.4185,0;-5.8122,.8274,0;-6.3122,1.6934,0;6.3242,5.0536,0;5.8267,5.9211,0;-4.9462,1.3274,0;-5.4462,2.1934,0;5.4567,4.5562,0;4.9592,5.4237,0;-4.0801,1.8274,0;-4.5801,2.6934,0;4.5892,4.0587,0;4.0917,4.9262,0;-3.2141,2.3274,0;-3.7141,3.1934,0;3.7217,3.5613,0;3.2242,4.4288,0;-2.3481,2.8274,0;-2.8481,3.6934,0;2.8542,3.0638,0;2.3567,3.9313,0;-1.4821,3.3274,0;-1.9821,4.1934,0;

Duplicates ChEBI34676

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34676.sdf

Formula	C₂₈H₄₆O₄
MW	446.67
InChIKey	PGIBJVOPLXHHGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	22
Unbranched_Chain	11
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	10.16
logP	8.2816
PSA	52.6
MR	135.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.02816
PM7_Total_Energy_ev	-5243.58057
PM7_Electronic_Energy_ev	-51008.12234
PM7_Dipole_Debye	4.13651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.288
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	510.53
PM7_COSMO_Volue_cubic_ang	644.31
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	10.288
PM7_Energy_Gap_ev	9.501
PM7_Global_Hardness_ev	4.7505
PM7_Global_Softness_ev	0.2105041574571098
PM7_Chemical_Potential_ev	-5.5375
PM7_Electronigativity_ev	5.5375
PM7_Back_Donation_Energy_ev	-1.187625
PM7_Electrophilicity_ev	3.227439874750026
OPENEYE_Name	didecyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
InChI	1/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3
InChI_3D	1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,25,26,3,4,27,28,5,6,7,8,29,30,31,32/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)(31,32)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;d7;d8;s7s27;s8s28;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.7604,0;10.4129,7.9746,0;-9.5263,-.7396,0;9.5454,7.4771,0;-8.6603,-.2396,0;8.6779,6.9797,0;-7.7942,.2604,0;7.8104,6.4822,0;-6.9282,.7604,0;6.9429,5.9848,0;-6.0622,1.2604,0;6.0754,5.4874,0;-5.1962,1.7604,0;5.2079,4.9899,0;-4.3301,2.2604,0;4.3404,4.4925,0;-3.4641,2.7604,0;3.4729,3.995,0;-2.5981,3.2604,0;2.6054,3.4976,0;-1.7321,3.7604,0;2.5995,1.4976,0;.866,4.2604,0;1.7379,3.0001,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;10.1642,8.4083,0;10.6616,7.5408,0;10.8467,8.2233,0;-9.7763,-.3066,0;-9.2763,-1.1726,0;-9.9593,-.9896,0;9.7941,7.0434,0;9.2967,7.9109,0;-8.4103,-.6726,0;-8.9103,.1934,0;8.9266,6.5459,0;8.4292,7.4134,0;-7.5442,-.1726,0;-8.0442,.6934,0;8.0591,6.0485,0;7.5617,6.916,0;-6.6782,.3274,0;-7.1782,1.1934,0;7.1916,5.551,0;6.6942,6.4185,0;-5.8122,.8274,0;-6.3122,1.6934,0;6.3242,5.0536,0;5.8267,5.9211,0;-4.9462,1.3274,0;-5.4462,2.1934,0;5.4567,4.5562,0;4.9592,5.4237,0;-4.0801,1.8274,0;-4.5801,2.6934,0;4.5892,4.0587,0;4.0917,4.9262,0;-3.2141,2.3274,0;-3.7141,3.1934,0;3.7217,3.5613,0;3.2242,4.4288,0;-2.3481,2.8274,0;-2.8481,3.6934,0;2.8542,3.0638,0;2.3567,3.9313,0;-1.4821,3.3274,0;-1.9821,4.1934,0;
Duplicates	ChEBI34676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34676.sdf