CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185011 (99692)

Formula C₆₁H₁₁₆O₅

MW 929.58

InChIKey QZSMPWVATGOHPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 182

Number_Heavy_Atoms 66

Number_Rings 0

Number_Bonds 181

Rotat_Bonds 58

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 23.86

logP 20.3549

PSA 61.83

MR 298.048

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.51102

PM7_Total_Energy_ev -10540.78954

PM7_Electronic_Energy_ev -155027.13195

PM7_Dipole_Debye 2.38118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev 1.164

PM7_COSMO_Area_square_ang 1042.43

PM7_COSMO_Volue_cubic_ang 1411.66

PM7_Electron_Affinity_ev -1.164

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 10.63

PM7_Global_Hardness_ev 5.315

PM7_Global_Softness_ev 0.18814675446848542

PM7_Chemical_Potential_ev -4.151

PM7_Electronigativity_ev 4.151

PM7_Back_Donation_Energy_ev -1.32875

PM7_Electrophilicity_ev 1.6209596425211665

OPENEYE_Name [(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-octadecoxy-propyl] (~{Z})-icos-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCC/C=CCCCCCCCC

InChI 1/C61H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,59H,4-24,27,30-58H2,1-3H3

InChI_3D 1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,59H,4-24,27,30-58H2,1-3H3/b28-25-,29-26-/t59-/m1/s1

AuxInfo 1/0/N:7,8,9,16,17,18,25,26,27,34,35,36,37,38,43,28,29,46,19,20,47,10,11,48,1,2,49,3,4,50,12,13,21,22,51,30,31,52,39,40,53,44,45,54,41,42,55,32,33,56,23,24,57,14,15,58,60,59,61,5,6,62,63,66,64,65/rA:182cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;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;s28s34;s29s35;s30;s31;s32;s33;s36;s39s41;s40s42;s43;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;;;s59s60;d5;d6;s5s59;s6s61;s58s60;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;/rC:;-13,12,0;-.5,-.866,0;-12.134,11.5,0;-10.5,-.866,0;-12.134,1.5,0;-4,6.9282,0;-13,20,0;-17,-16,0;-.5,.866,0;-13,13,0;-1.5,-.866,0;-12.134,10.5,0;-9.5,-.866,0;-12.134,2.5,0;-3.5,6.0622,0;-13,19,0;-17,-15,0;-1,1.7321,0;-13,14,0;-2.5,-.866,0;-12.134,9.5,0;-8.5,-.866,0;-12.134,3.5,0;-3,5.1962,0;-13,18,0;-17,-14,0;-1.5,2.5981,0;-13,15,0;-3.5,-.866,0;-12.134,8.5,0;-7.5,-.866,0;-12.134,4.5,0;-2.5,4.3301,0;-13,17,0;-17,-13,0;-2,3.4641,0;-13,16,0;-4.5,-.866,0;-12.134,7.5,0;-6.5,-.866,0;-12.134,5.5,0;-17,-12,0;-5.5,-.866,0;-12.134,6.5,0;-17,-11,0;-17,-10,0;-17,-9,0;-17,-8,0;-17,-7,0;-17,-6,0;-17,-5,0;-17,-4,0;-17,-3,0;-17,-2,0;-17,-1,0;-17,0,0;-16,0,0;-12,0,0;-14,0,0;-13,0,0;-11,-1.7321,0;-11.268,1,0;-11,0,0;-13,1,0;-15,0,0;.5,0,0;-13.433,11.75,0;-.25,-1.299,0;-11.701,11.75,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-12.5,20,0;-13.5,20,0;-13,20.5,0;-17.5,-16,0;-16.5,-16,0;-17,-16.5,0;-.933,.616,0;-.067,1.116,0;-12.5,13,0;-13.5,13,0;-1.5,-.366,0;-1.5,-1.366,0;-12.634,10.5,0;-11.634,10.5,0;-9.5,-1.366,0;-9.5,-.366,0;-11.634,2.5,0;-12.634,2.5,0;-3.067,6.3122,0;-3.933,5.8122,0;-13.5,19,0;-12.5,19,0;-16.5,-15,0;-17.5,-15,0;-1.433,1.4821,0;-.567,1.9821,0;-12.5,14,0;-13.5,14,0;-2.5,-.366,0;-2.5,-1.366,0;-12.634,9.5,0;-11.634,9.5,0;-8.5,-1.366,0;-8.5,-.366,0;-11.634,3.5,0;-12.634,3.5,0;-2.567,5.4462,0;-3.433,4.9462,0;-13.5,18,0;-12.5,18,0;-16.5,-14,0;-17.5,-14,0;-1.933,2.3481,0;-1.067,2.8481,0;-12.5,15,0;-13.5,15,0;-3.5,-.366,0;-3.5,-1.366,0;-12.634,8.5,0;-11.634,8.5,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,4.5,0;-12.634,4.5,0;-2.067,4.5801,0;-2.933,4.0801,0;-13.5,17,0;-12.5,17,0;-16.5,-13,0;-17.5,-13,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.5,16,0;-13.5,16,0;-4.5,-.366,0;-4.5,-1.366,0;-12.634,7.5,0;-11.634,7.5,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,5.5,0;-12.634,5.5,0;-16.5,-12,0;-17.5,-12,0;-5.5,-.366,0;-5.5,-1.366,0;-12.634,6.5,0;-11.634,6.5,0;-16.5,-11,0;-17.5,-11,0;-16.5,-10,0;-17.5,-10,0;-16.5,-9,0;-17.5,-9,0;-16.5,-8,0;-17.5,-8,0;-16.5,-7,0;-17.5,-7,0;-16.5,-6,0;-17.5,-6,0;-16.5,-5,0;-17.5,-5,0;-16.5,-4,0;-17.5,-4,0;-16.5,-3,0;-17.5,-3,0;-16.5,-2,0;-17.5,-2,0;-16.5,-1,0;-17.5,-1,0;-17,.5,0;-17.5,0,0;-16,-.5,0;-16,.5,0;-12,-.5,0;-12,.5,0;-14,.5,0;-14,-.5,0;-13,-.5,0;

Duplicates ChEBI185011

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185011.sdf

Formula	C₆₁H₁₁₆O₅
MW	929.58
InChIKey	QZSMPWVATGOHPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	182
Number_Heavy_Atoms	66
Number_Rings	0
Number_Bonds	181
Rotat_Bonds	58
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	23.86
logP	20.3549
PSA	61.83
MR	298.048
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.51102
PM7_Total_Energy_ev	-10540.78954
PM7_Electronic_Energy_ev	-155027.13195
PM7_Dipole_Debye	2.38118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	1.164
PM7_COSMO_Area_square_ang	1042.43
PM7_COSMO_Volue_cubic_ang	1411.66
PM7_Electron_Affinity_ev	-1.164
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	10.63
PM7_Global_Hardness_ev	5.315
PM7_Global_Softness_ev	0.18814675446848542
PM7_Chemical_Potential_ev	-4.151
PM7_Electronigativity_ev	4.151
PM7_Back_Donation_Energy_ev	-1.32875
PM7_Electrophilicity_ev	1.6209596425211665
OPENEYE_Name	[(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-octadecoxy-propyl] (~{Z})-icos-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCC/C=CCCCCCCCC
InChI	1/C61H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,59H,4-24,27,30-58H2,1-3H3
InChI_3D	1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,59H,4-24,27,30-58H2,1-3H3/b28-25-,29-26-/t59-/m1/s1
AuxInfo	1/0/N:7,8,9,16,17,18,25,26,27,34,35,36,37,38,43,28,29,46,19,20,47,10,11,48,1,2,49,3,4,50,12,13,21,22,51,30,31,52,39,40,53,44,45,54,41,42,55,32,33,56,23,24,57,14,15,58,60,59,61,5,6,62,63,66,64,65/rA:182cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;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;s28s34;s29s35;s30;s31;s32;s33;s36;s39s41;s40s42;s43;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;;;s59s60;d5;d6;s5s59;s6s61;s58s60;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;/rC:;-13,12,0;-.5,-.866,0;-12.134,11.5,0;-10.5,-.866,0;-12.134,1.5,0;-4,6.9282,0;-13,20,0;-17,-16,0;-.5,.866,0;-13,13,0;-1.5,-.866,0;-12.134,10.5,0;-9.5,-.866,0;-12.134,2.5,0;-3.5,6.0622,0;-13,19,0;-17,-15,0;-1,1.7321,0;-13,14,0;-2.5,-.866,0;-12.134,9.5,0;-8.5,-.866,0;-12.134,3.5,0;-3,5.1962,0;-13,18,0;-17,-14,0;-1.5,2.5981,0;-13,15,0;-3.5,-.866,0;-12.134,8.5,0;-7.5,-.866,0;-12.134,4.5,0;-2.5,4.3301,0;-13,17,0;-17,-13,0;-2,3.4641,0;-13,16,0;-4.5,-.866,0;-12.134,7.5,0;-6.5,-.866,0;-12.134,5.5,0;-17,-12,0;-5.5,-.866,0;-12.134,6.5,0;-17,-11,0;-17,-10,0;-17,-9,0;-17,-8,0;-17,-7,0;-17,-6,0;-17,-5,0;-17,-4,0;-17,-3,0;-17,-2,0;-17,-1,0;-17,0,0;-16,0,0;-12,0,0;-14,0,0;-13,0,0;-11,-1.7321,0;-11.268,1,0;-11,0,0;-13,1,0;-15,0,0;.5,0,0;-13.433,11.75,0;-.25,-1.299,0;-11.701,11.75,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-12.5,20,0;-13.5,20,0;-13,20.5,0;-17.5,-16,0;-16.5,-16,0;-17,-16.5,0;-.933,.616,0;-.067,1.116,0;-12.5,13,0;-13.5,13,0;-1.5,-.366,0;-1.5,-1.366,0;-12.634,10.5,0;-11.634,10.5,0;-9.5,-1.366,0;-9.5,-.366,0;-11.634,2.5,0;-12.634,2.5,0;-3.067,6.3122,0;-3.933,5.8122,0;-13.5,19,0;-12.5,19,0;-16.5,-15,0;-17.5,-15,0;-1.433,1.4821,0;-.567,1.9821,0;-12.5,14,0;-13.5,14,0;-2.5,-.366,0;-2.5,-1.366,0;-12.634,9.5,0;-11.634,9.5,0;-8.5,-1.366,0;-8.5,-.366,0;-11.634,3.5,0;-12.634,3.5,0;-2.567,5.4462,0;-3.433,4.9462,0;-13.5,18,0;-12.5,18,0;-16.5,-14,0;-17.5,-14,0;-1.933,2.3481,0;-1.067,2.8481,0;-12.5,15,0;-13.5,15,0;-3.5,-.366,0;-3.5,-1.366,0;-12.634,8.5,0;-11.634,8.5,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,4.5,0;-12.634,4.5,0;-2.067,4.5801,0;-2.933,4.0801,0;-13.5,17,0;-12.5,17,0;-16.5,-13,0;-17.5,-13,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.5,16,0;-13.5,16,0;-4.5,-.366,0;-4.5,-1.366,0;-12.634,7.5,0;-11.634,7.5,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,5.5,0;-12.634,5.5,0;-16.5,-12,0;-17.5,-12,0;-5.5,-.366,0;-5.5,-1.366,0;-12.634,6.5,0;-11.634,6.5,0;-16.5,-11,0;-17.5,-11,0;-16.5,-10,0;-17.5,-10,0;-16.5,-9,0;-17.5,-9,0;-16.5,-8,0;-17.5,-8,0;-16.5,-7,0;-17.5,-7,0;-16.5,-6,0;-17.5,-6,0;-16.5,-5,0;-17.5,-5,0;-16.5,-4,0;-17.5,-4,0;-16.5,-3,0;-17.5,-3,0;-16.5,-2,0;-17.5,-2,0;-16.5,-1,0;-17.5,-1,0;-17,.5,0;-17.5,0,0;-16,-.5,0;-16,.5,0;-12,-.5,0;-12,.5,0;-14,.5,0;-14,-.5,0;-13,-.5,0;
Duplicates	ChEBI185011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185011.sdf