CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180791 (96573)

Formula C₂₉H₅₄O₆

MW 498.74

InChIKey OXBFEJBBKCRANO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 28

Unbranched_Chain 9

Chiral_Centers 1

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 1

XLogP3 0

XLogP 9.61

logP 7.8463

PSA 78.9

MR 145.372

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.14338

PM7_Total_Energy_ev -6066.38651

PM7_Electronic_Energy_ev -63063.44118

PM7_Dipole_Debye 3.63444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.583

PM7_LUMO_Energy_ev 0.846

PM7_COSMO_Area_square_ang 561.3

PM7_COSMO_Volue_cubic_ang 719.26

PM7_Electron_Affinity_ev -0.846

PM7_Ionization_Energy_ev 10.583

PM7_Energy_Gap_ev 11.429

PM7_Global_Hardness_ev 5.7145

PM7_Global_Softness_ev 0.17499343774608453

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.428625

PM7_Electrophilicity_ev 2.073872801644938

OPENEYE_Name [(2~{S})-2,3-di(octanoyloxy)propyl] decanoate

SMILES C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC

InChI 1/C29H54O6/c1-4-7-10-13-14-17-19-22-28(31)34-25-26(35-29(32)23-20-16-12-9-6-3)24-33-27(30)21-18-15-11-8-5-2/h26H,4-25H2,1-3H3

InChI_3D 1S/C29H54O6/c1-4-7-10-13-14-17-19-22-28(31)34-25-26(35-29(32)23-20-16-12-9-6-3)24-33-27(30)21-18-15-11-8-5-2/h26H,4-25H2,1-3H3/t26-/m0/s1

AuxInfo 1/0/N:6,4,5,12,10,11,18,16,17,24,22,23,26,25,19,21,20,13,14,15,7,8,9,27,28,29,1,2,3,30,31,32,33,34,35/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17s21;s18;s20;s24s25;;;s27s28;d1;d2;d3;s1s27;s2s28;s3s29;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;s29;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-14,1.732,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-13,1.732,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-12,1.732,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-11,1.732,0;-9,1.7321,0;-10,1.7321,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-14,2.232,0;-14,1.232,0;-14.5,1.732,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-13,1.232,0;-13,2.232,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.134,7.366,0;-1.134,7.366,0;-12,1.232,0;-12,2.232,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-11,1.232,0;-11,2.232,0;-9,2.2321,0;-9,1.2321,0;-10,1.2321,0;-10,2.232,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates ChEBI180791

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180791.sdf

Formula	C₂₉H₅₄O₆
MW	498.74
InChIKey	OXBFEJBBKCRANO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	28
Unbranched_Chain	9
Chiral_Centers	1
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	1
XLogP3	0
XLogP	9.61
logP	7.8463
PSA	78.9
MR	145.372
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.14338
PM7_Total_Energy_ev	-6066.38651
PM7_Electronic_Energy_ev	-63063.44118
PM7_Dipole_Debye	3.63444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.583
PM7_LUMO_Energy_ev	0.846
PM7_COSMO_Area_square_ang	561.3
PM7_COSMO_Volue_cubic_ang	719.26
PM7_Electron_Affinity_ev	-0.846
PM7_Ionization_Energy_ev	10.583
PM7_Energy_Gap_ev	11.429
PM7_Global_Hardness_ev	5.7145
PM7_Global_Softness_ev	0.17499343774608453
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.428625
PM7_Electrophilicity_ev	2.073872801644938
OPENEYE_Name	[(2~{S})-2,3-di(octanoyloxy)propyl] decanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI	1/C29H54O6/c1-4-7-10-13-14-17-19-22-28(31)34-25-26(35-29(32)23-20-16-12-9-6-3)24-33-27(30)21-18-15-11-8-5-2/h26H,4-25H2,1-3H3
InChI_3D	1S/C29H54O6/c1-4-7-10-13-14-17-19-22-28(31)34-25-26(35-29(32)23-20-16-12-9-6-3)24-33-27(30)21-18-15-11-8-5-2/h26H,4-25H2,1-3H3/t26-/m0/s1
AuxInfo	1/0/N:6,4,5,12,10,11,18,16,17,24,22,23,26,25,19,21,20,13,14,15,7,8,9,27,28,29,1,2,3,30,31,32,33,34,35/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17s21;s18;s20;s24s25;;;s27s28;d1;d2;d3;s1s27;s2s28;s3s29;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;s29;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-14,1.732,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-13,1.732,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-12,1.732,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-11,1.732,0;-9,1.7321,0;-10,1.7321,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-14,2.232,0;-14,1.232,0;-14.5,1.732,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-13,1.232,0;-13,2.232,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.134,7.366,0;-1.134,7.366,0;-12,1.232,0;-12,2.232,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-11,1.232,0;-11,2.232,0;-9,2.2321,0;-9,1.2321,0;-10,1.2321,0;-10,2.232,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	ChEBI180791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180791.sdf