CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179109 (95155)

Formula C₃₁H₅₈O₆

MW 526.8

InChIKey DSRUPIUWBWOXGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 30

Unbranched_Chain 11

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 2

XLogP3 0

XLogP 10.6

logP 8.6265

PSA 78.9

MR 154.986

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.98505

PM7_Total_Energy_ev -6366.30653

PM7_Electronic_Energy_ev -69217.95567

PM7_Dipole_Debye 2.7331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.661

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 577.24

PM7_COSMO_Volue_cubic_ang 771.37

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 10.661

PM7_Energy_Gap_ev 11.509

PM7_Global_Hardness_ev 5.7545

PM7_Global_Softness_ev 0.17377704405248068

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.438625

PM7_Electrophilicity_ev 2.0917318837431575

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

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

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

InChI 1/C31H58O6/c1-4-7-10-13-14-15-16-19-21-24-30(33)36-27-28(37-31(34)25-22-18-12-9-6-3)26-35-29(32)23-20-17-11-8-5-2/h28H,4-27H2,1-3H3

InChI_3D 1S/C31H58O6/c1-4-7-10-13-14-15-16-19-21-24-30(33)36-27-28(37-31(34)25-22-18-12-9-6-3)26-35-29(32)23-20-17-11-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1

AuxInfo 1/0/N:6,4,5,12,10,11,18,16,17,24,22,23,26,28,27,25,19,21,20,13,14,15,7,8,9,29,30,31,1,2,3,32,33,34,35,36,37/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17s21;s18;s20;s24;s25;s26s27;;;s29s30;d1;d2;d3;s1s29;s2s30;s3s31;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;s29;s30;s30;s31;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-16,1.732,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-15,1.732,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-14,1.732,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-13,1.732,0;-9,1.7321,0;-12,1.732,0;-10,1.7321,0;-11,1.732,0;-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;-16,2.232,0;-16,1.232,0;-16.5,1.732,0;-.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;-15,1.232,0;-15,2.232,0;-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;-14,1.232,0;-14,2.232,0;-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;-13,1.232,0;-13,2.232,0;-9,2.2321,0;-9,1.2321,0;-12,1.232,0;-12,2.232,0;-10,2.232,0;-10,1.2321,0;-11,1.232,0;-11,2.232,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates ChEBI179109

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179109.sdf

Formula	C₃₁H₅₈O₆
MW	526.8
InChIKey	DSRUPIUWBWOXGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	30
Unbranched_Chain	11
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	2
XLogP3	0
XLogP	10.6
logP	8.6265
PSA	78.9
MR	154.986
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.98505
PM7_Total_Energy_ev	-6366.30653
PM7_Electronic_Energy_ev	-69217.95567
PM7_Dipole_Debye	2.7331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.661
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	577.24
PM7_COSMO_Volue_cubic_ang	771.37
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	10.661
PM7_Energy_Gap_ev	11.509
PM7_Global_Hardness_ev	5.7545
PM7_Global_Softness_ev	0.17377704405248068
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.438625
PM7_Electrophilicity_ev	2.0917318837431575
OPENEYE_Name	[(2~{S})-2,3-di(octanoyloxy)propyl] dodecanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI	1/C31H58O6/c1-4-7-10-13-14-15-16-19-21-24-30(33)36-27-28(37-31(34)25-22-18-12-9-6-3)26-35-29(32)23-20-17-11-8-5-2/h28H,4-27H2,1-3H3
InChI_3D	1S/C31H58O6/c1-4-7-10-13-14-15-16-19-21-24-30(33)36-27-28(37-31(34)25-22-18-12-9-6-3)26-35-29(32)23-20-17-11-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1
AuxInfo	1/0/N:6,4,5,12,10,11,18,16,17,24,22,23,26,28,27,25,19,21,20,13,14,15,7,8,9,29,30,31,1,2,3,32,33,34,35,36,37/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17s21;s18;s20;s24;s25;s26s27;;;s29s30;d1;d2;d3;s1s29;s2s30;s3s31;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;s29;s30;s30;s31;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-16,1.732,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-15,1.732,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-14,1.732,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-13,1.732,0;-9,1.7321,0;-12,1.732,0;-10,1.7321,0;-11,1.732,0;-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;-16,2.232,0;-16,1.232,0;-16.5,1.732,0;-.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;-15,1.232,0;-15,2.232,0;-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;-14,1.232,0;-14,2.232,0;-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;-13,1.232,0;-13,2.232,0;-9,2.2321,0;-9,1.2321,0;-12,1.232,0;-12,2.232,0;-10,2.232,0;-10,1.2321,0;-11,1.232,0;-11,2.232,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	ChEBI179109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179109.sdf