CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186529 (101049)

Formula C₄₆H₈₈O₆

MW 737.2

InChIKey LKUSHYRRIVCBLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 139

Rotat_Bonds 45

Unbranched_Chain 18

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 18.01

logP 14.478

PSA 78.9

MR 227.091

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -469.77739

PM7_Total_Energy_ev -8615.6978

PM7_Electronic_Energy_ev -105487.03534

PM7_Dipole_Debye 5.22432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev 0.876

PM7_COSMO_Area_square_ang 849.21

PM7_COSMO_Volue_cubic_ang 1105.99

PM7_Electron_Affinity_ev -0.876

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 11.554

PM7_Global_Hardness_ev 5.777

PM7_Global_Softness_ev 0.17310022503029254

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.44425

PM7_Electrophilicity_ev 2.078916479141423

OPENEYE_Name [(2~{R})-2,3-di(dodecanoyloxy)propyl] nonadecanoate

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

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC

InChI 1/C46H88O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-27-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-17-14-11-8-5-2/h43H,4-42H2,1-3H3

InChI_3D 1S/C46H88O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-27-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-17-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1

AuxInfo 1/0/N:6,4,5,12,10,11,18,16,17,24,22,23,30,28,29,36,34,35,38,40,42,43,41,39,37,31,33,32,25,26,27,19,20,21,13,14,15,7,8,9,44,45,46,1,2,3,47,48,49,50,51,52/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s31;s29s33;s30;s32;s36;s37;s38;s39;s40;s41s42;;;s44s45;d1;d2;d3;s1s44;s2s45;s3s46;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;/rC:;-5,1.7321,0;-1.634,2.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-23,1.7321,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-5,-8.6603,0;-1.634,12.366,0;-22,1.7321,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-21,1.7321,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-4,-6.9282,0;-1.634,10.366,0;-20,1.7321,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-19,1.7321,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-3,-5.1962,0;-1.634,8.366,0;-18,1.7321,0;-11,1.7321,0;-17,1.7321,0;-12,1.7321,0;-16,1.7321,0;-13,1.7321,0;-15,1.7321,0;-14,1.7321,0;-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;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-23,1.2321,0;-23,2.2321,0;-23.5,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,12.366,0;-1.134,12.366,0;-22,2.2321,0;-22,1.2321,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,1.2321,0;-7,2.2321,0;-1.134,4.366,0;-2.134,4.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,11.366,0;-1.134,11.366,0;-21,2.2321,0;-21,1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8,1.2321,0;-8,2.2321,0;-1.134,5.366,0;-2.134,5.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,10.366,0;-1.134,10.366,0;-20,2.2321,0;-20,1.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,1.2321,0;-9,2.2321,0;-1.134,6.366,0;-2.134,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.134,9.366,0;-1.134,9.366,0;-19,2.2321,0;-19,1.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,1.2321,0;-10,2.2321,0;-1.134,7.366,0;-2.134,7.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.134,8.366,0;-1.134,8.366,0;-18,2.2321,0;-18,1.2321,0;-11,1.2321,0;-11,2.2321,0;-17,2.2321,0;-17,1.2321,0;-12,1.2321,0;-12,2.2321,0;-16,2.2321,0;-16,1.2321,0;-13,1.2321,0;-13,2.2321,0;-15,2.2321,0;-15,1.2321,0;-14,1.2321,0;-14,2.2321,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates ChEBI186529

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186529.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186529.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186529.sdf

Formula	C₄₆H₈₈O₆
MW	737.2
InChIKey	LKUSHYRRIVCBLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	139
Rotat_Bonds	45
Unbranched_Chain	18
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	18.01
logP	14.478
PSA	78.9
MR	227.091
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-469.77739
PM7_Total_Energy_ev	-8615.6978
PM7_Electronic_Energy_ev	-105487.03534
PM7_Dipole_Debye	5.22432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	0.876
PM7_COSMO_Area_square_ang	849.21
PM7_COSMO_Volue_cubic_ang	1105.99
PM7_Electron_Affinity_ev	-0.876
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	11.554
PM7_Global_Hardness_ev	5.777
PM7_Global_Softness_ev	0.17310022503029254
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.44425
PM7_Electrophilicity_ev	2.078916479141423
OPENEYE_Name	[(2~{R})-2,3-di(dodecanoyloxy)propyl] nonadecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChI	1/C46H88O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-27-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-17-14-11-8-5-2/h43H,4-42H2,1-3H3
InChI_3D	1S/C46H88O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-27-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-17-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m1/s1
AuxInfo	1/0/N:6,4,5,12,10,11,18,16,17,24,22,23,30,28,29,36,34,35,38,40,42,43,41,39,37,31,33,32,25,26,27,19,20,21,13,14,15,7,8,9,44,45,46,1,2,3,47,48,49,50,51,52/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s31;s29s33;s30;s32;s36;s37;s38;s39;s40;s41s42;;;s44s45;d1;d2;d3;s1s44;s2s45;s3s46;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;/rC:;-5,1.7321,0;-1.634,2.366,0;-5.5,-9.5263,0;-1.634,13.366,0;-23,1.7321,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-5,-8.6603,0;-1.634,12.366,0;-22,1.7321,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-4.5,-7.7942,0;-1.634,11.366,0;-21,1.7321,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-4,-6.9282,0;-1.634,10.366,0;-20,1.7321,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-19,1.7321,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-3,-5.1962,0;-1.634,8.366,0;-18,1.7321,0;-11,1.7321,0;-17,1.7321,0;-12,1.7321,0;-16,1.7321,0;-13,1.7321,0;-15,1.7321,0;-14,1.7321,0;-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;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;-23,1.2321,0;-23,2.2321,0;-23.5,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,12.366,0;-1.134,12.366,0;-22,2.2321,0;-22,1.2321,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,1.2321,0;-7,2.2321,0;-1.134,4.366,0;-2.134,4.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,11.366,0;-1.134,11.366,0;-21,2.2321,0;-21,1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8,1.2321,0;-8,2.2321,0;-1.134,5.366,0;-2.134,5.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,10.366,0;-1.134,10.366,0;-20,2.2321,0;-20,1.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,1.2321,0;-9,2.2321,0;-1.134,6.366,0;-2.134,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.134,9.366,0;-1.134,9.366,0;-19,2.2321,0;-19,1.2321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,1.2321,0;-10,2.2321,0;-1.134,7.366,0;-2.134,7.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.134,8.366,0;-1.134,8.366,0;-18,2.2321,0;-18,1.2321,0;-11,1.2321,0;-11,2.2321,0;-17,2.2321,0;-17,1.2321,0;-12,1.2321,0;-12,2.2321,0;-16,2.2321,0;-16,1.2321,0;-13,1.2321,0;-13,2.2321,0;-15,2.2321,0;-15,1.2321,0;-14,1.2321,0;-14,2.2321,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	ChEBI186529
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186529.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186529.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186529.sdf