CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180826 (96609)

Formula C₃₆H₆₈O₆

MW 596.93

InChIKey LCHVHIOVRGUVKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 35

Unbranched_Chain 16

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 13.07

logP 10.577

PSA 78.9

MR 179.021

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.97436

PM7_Total_Energy_ev -7116.06218

PM7_Electronic_Energy_ev -85543.28233

PM7_Dipole_Debye 3.64476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.694

PM7_LUMO_Energy_ev 0.905

PM7_COSMO_Area_square_ang 618.31

PM7_COSMO_Volue_cubic_ang 911.96

PM7_Electron_Affinity_ev -0.905

PM7_Ionization_Energy_ev 10.694

PM7_Energy_Gap_ev 11.599

PM7_Global_Hardness_ev 5.7995

PM7_Global_Softness_ev 0.17242865764290025

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.449875

PM7_Electrophilicity_ev 2.0653616906629884

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

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

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

InChI 1/C36H68O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-24-26-29-35(38)41-32-33(42-36(39)30-27-23-12-9-6-3)31-40-34(37)28-25-22-11-8-5-2/h33H,4-32H2,1-3H3

InChI_3D 1S/C36H68O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-24-26-29-35(38)41-32-33(42-36(39)30-27-23-12-9-6-3)31-40-34(37)28-25-22-11-8-5-2/h33H,4-32H2,1-3H3/t33-/m0/s1

AuxInfo 1/0/N:6,4,5,12,10,11,18,16,17,24,22,23,26,28,30,32,33,31,29,27,25,19,21,20,13,14,15,7,8,9,34,35,36,1,2,3,37,38,39,40,41,42/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17s21;s18;s20;s24;s25;s26;s27;s28;s29;s30;s31s32;;;s34s35;d1;d2;d3;s1s34;s2s35;s3s36;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-21,1.7321,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-20,1.7321,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-19,1.7321,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-18,1.7321,0;-9,1.7321,0;-17,1.7321,0;-10,1.7321,0;-16,1.7321,0;-11,1.7321,0;-15,1.7321,0;-12,1.7321,0;-14,1.7321,0;-13,1.7321,0;-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;-21,1.2321,0;-21,2.2321,0;-21.5,1.7321,0;-.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;-20,2.2321,0;-20,1.2321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,1.2321,0;-7,2.2321,0;-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;-19,2.2321,0;-19,1.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,1.2321,0;-8,2.2321,0;-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;-18,2.2321,0;-18,1.2321,0;-9,1.2321,0;-9,2.2321,0;-17,2.2321,0;-17,1.2321,0;-10,1.2321,0;-10,2.2321,0;-16,2.2321,0;-16,1.2321,0;-11,1.2321,0;-11,2.2321,0;-15,2.2321,0;-15,1.2321,0;-12,1.2321,0;-12,2.2321,0;-14,2.2321,0;-14,1.2321,0;-13,1.2321,0;-13,2.2321,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates ChEBI180826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180826.sdf

Formula	C₃₆H₆₈O₆
MW	596.93
InChIKey	LCHVHIOVRGUVKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	35
Unbranched_Chain	16
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	13.07
logP	10.577
PSA	78.9
MR	179.021
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.97436
PM7_Total_Energy_ev	-7116.06218
PM7_Electronic_Energy_ev	-85543.28233
PM7_Dipole_Debye	3.64476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.694
PM7_LUMO_Energy_ev	0.905
PM7_COSMO_Area_square_ang	618.31
PM7_COSMO_Volue_cubic_ang	911.96
PM7_Electron_Affinity_ev	-0.905
PM7_Ionization_Energy_ev	10.694
PM7_Energy_Gap_ev	11.599
PM7_Global_Hardness_ev	5.7995
PM7_Global_Softness_ev	0.17242865764290025
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.449875
PM7_Electrophilicity_ev	2.0653616906629884
OPENEYE_Name	[(2~{S})-2,3-di(octanoyloxy)propyl] heptadecanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI	1/C36H68O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-24-26-29-35(38)41-32-33(42-36(39)30-27-23-12-9-6-3)31-40-34(37)28-25-22-11-8-5-2/h33H,4-32H2,1-3H3
InChI_3D	1S/C36H68O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-24-26-29-35(38)41-32-33(42-36(39)30-27-23-12-9-6-3)31-40-34(37)28-25-22-11-8-5-2/h33H,4-32H2,1-3H3/t33-/m0/s1
AuxInfo	1/0/N:6,4,5,12,10,11,18,16,17,24,22,23,26,28,30,32,33,31,29,27,25,19,21,20,13,14,15,7,8,9,34,35,36,1,2,3,37,38,39,40,41,42/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17s21;s18;s20;s24;s25;s26;s27;s28;s29;s30;s31s32;;;s34s35;d1;d2;d3;s1s34;s2s35;s3s36;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-21,1.7321,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-20,1.7321,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-19,1.7321,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-18,1.7321,0;-9,1.7321,0;-17,1.7321,0;-10,1.7321,0;-16,1.7321,0;-11,1.7321,0;-15,1.7321,0;-12,1.7321,0;-14,1.7321,0;-13,1.7321,0;-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;-21,1.2321,0;-21,2.2321,0;-21.5,1.7321,0;-.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;-20,2.2321,0;-20,1.2321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,1.2321,0;-7,2.2321,0;-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;-19,2.2321,0;-19,1.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,1.2321,0;-8,2.2321,0;-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;-18,2.2321,0;-18,1.2321,0;-9,1.2321,0;-9,2.2321,0;-17,2.2321,0;-17,1.2321,0;-10,1.2321,0;-10,2.2321,0;-16,2.2321,0;-16,1.2321,0;-11,1.2321,0;-11,2.2321,0;-15,2.2321,0;-15,1.2321,0;-12,1.2321,0;-12,2.2321,0;-14,2.2321,0;-14,1.2321,0;-13,1.2321,0;-13,2.2321,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	ChEBI180826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180826.sdf