CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35459 (11538)

Formula C₂₆H₄₂O₄

MW 418.62

InChIKey HBGGXOJOCNVPFY-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 18

Unbranched_Chain 7

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 8.69

logP 7.2132

PSA 52.6

MR 125.913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.43787

PM7_Total_Energy_ev -4943.62133

PM7_Electronic_Energy_ev -46992.26691

PM7_Dipole_Debye 4.23923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.282

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 476.28

PM7_COSMO_Volue_cubic_ang 599.09

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 10.282

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev -5.535

PM7_Electronigativity_ev 5.535

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 3.2269038340004212

OPENEYE_Name bis(7-methyloctyl) benzene-1,2-dicarboxylate

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

Canonical_SMILES CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C

InChI 1/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

InChI_3D 1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,1,2,19,20,21,22,3,4,23,24,25,26,5,6,7,8,27,28,29,30/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;;;;;;;s13;s14;s13;s14;s15;s16;s17;s18;s19;s20;s9s10s21;s11s12s22;d7;d8;s7s23;s8s24;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;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;7.313,7.3497,0;8.6779,6.9797,0;-3.866,6.5104,0;-4.866,7.5104,0;5.2079,4.9899,0;-.866,7.5104,0;4.3404,4.4925,0;-.866,6.5104,0;6.0754,5.4874,0;-1.866,7.5104,0;3.4729,3.995,0;-.866,5.5104,0;6.9429,5.9848,0;-2.866,7.5104,0;2.6054,3.4976,0;-.866,4.5104,0;7.8104,6.4822,0;-3.866,7.5104,0;2.5995,1.4976,0;.866,3.5104,0;1.7379,3.0001,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.8792,7.101,0;7.7467,7.5985,0;7.0643,7.7835,0;8.4292,7.4134,0;8.9266,6.5459,0;9.1117,7.2284,0;-3.366,6.5104,0;-4.366,6.5104,0;-3.866,6.0104,0;-4.866,7.0104,0;-4.866,8.0104,0;-5.366,7.5104,0;5.4567,4.5562,0;4.9592,5.4237,0;-.866,8.0104,0;-.366,7.5104,0;4.0917,4.9262,0;4.5892,4.0587,0;-.366,6.5104,0;-1.366,6.5104,0;6.3242,5.0536,0;5.8267,5.9211,0;-1.866,7.0104,0;-1.866,8.0104,0;3.2242,4.4288,0;3.7217,3.5613,0;-.366,5.5104,0;-1.366,5.5104,0;6.6942,6.4185,0;7.1916,5.551,0;-2.866,7.0104,0;-2.866,8.0104,0;2.3567,3.9313,0;2.8542,3.0638,0;-.366,4.5104,0;-1.366,4.5104,0;8.0591,6.0485,0;-3.866,8.0104,0;

Duplicates ChEBI35459

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35459.sdf

Formula	C₂₆H₄₂O₄
MW	418.62
InChIKey	HBGGXOJOCNVPFY-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	18
Unbranched_Chain	7
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	8.69
logP	7.2132
PSA	52.6
MR	125.913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.43787
PM7_Total_Energy_ev	-4943.62133
PM7_Electronic_Energy_ev	-46992.26691
PM7_Dipole_Debye	4.23923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.282
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	476.28
PM7_COSMO_Volue_cubic_ang	599.09
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	10.282
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	-5.535
PM7_Electronigativity_ev	5.535
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	3.2269038340004212
OPENEYE_Name	bis(7-methyloctyl) benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
Canonical_SMILES	CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C
InChI	1/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
InChI_3D	1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,1,2,19,20,21,22,3,4,23,24,25,26,5,6,7,8,27,28,29,30/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;;;;;;;s13;s14;s13;s14;s15;s16;s17;s18;s19;s20;s9s10s21;s11s12s22;d7;d8;s7s23;s8s24;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;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;7.313,7.3497,0;8.6779,6.9797,0;-3.866,6.5104,0;-4.866,7.5104,0;5.2079,4.9899,0;-.866,7.5104,0;4.3404,4.4925,0;-.866,6.5104,0;6.0754,5.4874,0;-1.866,7.5104,0;3.4729,3.995,0;-.866,5.5104,0;6.9429,5.9848,0;-2.866,7.5104,0;2.6054,3.4976,0;-.866,4.5104,0;7.8104,6.4822,0;-3.866,7.5104,0;2.5995,1.4976,0;.866,3.5104,0;1.7379,3.0001,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.8792,7.101,0;7.7467,7.5985,0;7.0643,7.7835,0;8.4292,7.4134,0;8.9266,6.5459,0;9.1117,7.2284,0;-3.366,6.5104,0;-4.366,6.5104,0;-3.866,6.0104,0;-4.866,7.0104,0;-4.866,8.0104,0;-5.366,7.5104,0;5.4567,4.5562,0;4.9592,5.4237,0;-.866,8.0104,0;-.366,7.5104,0;4.0917,4.9262,0;4.5892,4.0587,0;-.366,6.5104,0;-1.366,6.5104,0;6.3242,5.0536,0;5.8267,5.9211,0;-1.866,7.0104,0;-1.866,8.0104,0;3.2242,4.4288,0;3.7217,3.5613,0;-.366,5.5104,0;-1.366,5.5104,0;6.6942,6.4185,0;7.1916,5.551,0;-2.866,7.0104,0;-2.866,8.0104,0;2.3567,3.9313,0;2.8542,3.0638,0;-.366,4.5104,0;-1.366,4.5104,0;8.0591,6.0485,0;-3.866,8.0104,0;
Duplicates	ChEBI35459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35459.sdf