CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184113_s0 (98843)

Formula C₃₃H₅₄O₆

MW 546.79

InChIKey KRADHMIOFJQKEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 93

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 10.57

logP 8.8062

PSA 78.9

MR 161.228

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.31378

PM7_Total_Energy_ev -6556.6132

PM7_Electronic_Energy_ev -71218.43986

PM7_Dipole_Debye 5.09219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.46

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 595.38

PM7_COSMO_Volue_cubic_ang 741.94

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 10.46

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev -5.8495

PM7_Electronigativity_ev 5.8495

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 3.7107309673571196

OPENEYE_Name tris[(2~{R})-2-ethylhexyl] benzene-1,2,4-tricarboxylate

SMILES c1cc(c(cc1C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC

Canonical_SMILES CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC

InChI 1/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3

InChI_3D 1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3/t25-,26-,27-/m1/s1

AuxInfo 1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,28,29,30,31,32,33,4,5,6,7,8,9,34,35,36,37,38,39/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;;;;;;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s23;s24;;;;s19s25s28;s20s26s29;s21s27s30;d7;d8;d9;s7s28;s8s29;s9s30;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;s29;s29;s30;s30;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;-1.735,2.0001,0;0,3.0104,0;3.2572,6.119,0;-7.8045,4.4822,0;-4.866,5.5104,0;5.2514,2.1161,0;-5.3294,.7575,0;-.866,7.5104,0;3.2558,5.119,0;-6.937,3.9848,0;-3.866,5.5104,0;4.2514,2.1176,0;-4.832,1.625,0;-.866,6.5104,0;3.2543,4.119,0;-6.0695,3.4874,0;-2.866,5.5104,0;3.2529,3.119,0;-5.202,2.9899,0;-1.866,5.5104,0;3.25,1.119,0;-3.467,1.995,0;-.866,4.5104,0;3.2514,2.119,0;-4.3345,2.4925,0;-.866,5.5104,0;2.3803,-1.3797,0;-1.7379,3.0001,0;.866,3.5104,0;3.2485,.119,0;-2.5995,1.4976,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7572,6.1183,0;2.7572,6.1198,0;3.258,6.619,0;-8.0532,4.0485,0;-7.5558,4.916,0;-8.2383,4.731,0;-4.866,5.0104,0;-4.866,6.0104,0;-5.366,5.5104,0;5.2507,1.6161,0;5.2521,2.6161,0;5.7514,2.1154,0;-4.8957,.5088,0;-5.7632,1.0062,0;-5.5781,.3237,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;2.7558,5.1198,0;3.7558,5.1183,0;-6.6883,4.4186,0;-7.1857,3.5511,0;-3.866,6.0104,0;-3.866,5.0104,0;4.2521,2.6176,0;4.2507,1.6176,0;-5.2657,1.8737,0;-4.3982,1.3763,0;-.366,6.5104,0;-1.366,6.5104,0;2.7543,4.1198,0;3.7543,4.1183,0;-5.8208,3.9211,0;-6.3183,3.0536,0;-2.866,6.0104,0;-2.866,5.0104,0;2.7529,3.1198,0;3.7529,3.1183,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-1.866,6.0104,0;-1.866,5.0104,0;2.75,1.1198,0;3.75,1.1183,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-.366,4.5104,0;-1.366,4.5104,0;2.7514,2.1198,0;-4.0858,2.9262,0;-.366,5.5104,0;

Duplicates ChEBI184113_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184113_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184113_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184113_s0.sdf

Formula	C₃₃H₅₄O₆
MW	546.79
InChIKey	KRADHMIOFJQKEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	93
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	10.57
logP	8.8062
PSA	78.9
MR	161.228
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.31378
PM7_Total_Energy_ev	-6556.6132
PM7_Electronic_Energy_ev	-71218.43986
PM7_Dipole_Debye	5.09219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.46
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	595.38
PM7_COSMO_Volue_cubic_ang	741.94
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	10.46
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	-5.8495
PM7_Electronigativity_ev	5.8495
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	3.7107309673571196
OPENEYE_Name	tris[(2~{R})-2-ethylhexyl] benzene-1,2,4-tricarboxylate
SMILES	c1cc(c(cc1C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC
InChI	1/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3
InChI_3D	1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3/t25-,26-,27-/m1/s1
AuxInfo	1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,28,29,30,31,32,33,4,5,6,7,8,9,34,35,36,37,38,39/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;;;;;;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s23;s24;;;;s19s25s28;s20s26s29;s21s27s30;d7;d8;d9;s7s28;s8s29;s9s30;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;s29;s29;s30;s30;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;-1.735,2.0001,0;0,3.0104,0;3.2572,6.119,0;-7.8045,4.4822,0;-4.866,5.5104,0;5.2514,2.1161,0;-5.3294,.7575,0;-.866,7.5104,0;3.2558,5.119,0;-6.937,3.9848,0;-3.866,5.5104,0;4.2514,2.1176,0;-4.832,1.625,0;-.866,6.5104,0;3.2543,4.119,0;-6.0695,3.4874,0;-2.866,5.5104,0;3.2529,3.119,0;-5.202,2.9899,0;-1.866,5.5104,0;3.25,1.119,0;-3.467,1.995,0;-.866,4.5104,0;3.2514,2.119,0;-4.3345,2.4925,0;-.866,5.5104,0;2.3803,-1.3797,0;-1.7379,3.0001,0;.866,3.5104,0;3.2485,.119,0;-2.5995,1.4976,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7572,6.1183,0;2.7572,6.1198,0;3.258,6.619,0;-8.0532,4.0485,0;-7.5558,4.916,0;-8.2383,4.731,0;-4.866,5.0104,0;-4.866,6.0104,0;-5.366,5.5104,0;5.2507,1.6161,0;5.2521,2.6161,0;5.7514,2.1154,0;-4.8957,.5088,0;-5.7632,1.0062,0;-5.5781,.3237,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;2.7558,5.1198,0;3.7558,5.1183,0;-6.6883,4.4186,0;-7.1857,3.5511,0;-3.866,6.0104,0;-3.866,5.0104,0;4.2521,2.6176,0;4.2507,1.6176,0;-5.2657,1.8737,0;-4.3982,1.3763,0;-.366,6.5104,0;-1.366,6.5104,0;2.7543,4.1198,0;3.7543,4.1183,0;-5.8208,3.9211,0;-6.3183,3.0536,0;-2.866,6.0104,0;-2.866,5.0104,0;2.7529,3.1198,0;3.7529,3.1183,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-1.866,6.0104,0;-1.866,5.0104,0;2.75,1.1198,0;3.75,1.1183,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-.366,4.5104,0;-1.366,4.5104,0;2.7514,2.1198,0;-4.0858,2.9262,0;-.366,5.5104,0;
Duplicates	ChEBI184113_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184113_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184113_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184113_s0.sdf