CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12528 (10297)

Formula C₆₉H₁₂₈O₆

MW 1053.77

InChIKey XDSPGKDYYRNYJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 203

Number_Heavy_Atoms 75

Number_Rings 0

Number_Bonds 202

Rotat_Bonds 65

Unbranched_Chain 21

Chiral_Centers 0

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 26.18

logP 22.7783

PSA 78.9

MR 336.23

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.1177

PM7_Total_Energy_ev -11981.46359

PM7_Electronic_Energy_ev -206702.07201

PM7_Dipole_Debye 3.24035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 0.873

PM7_COSMO_Area_square_ang 1006.88

PM7_COSMO_Volue_cubic_ang 1652.05

PM7_Electron_Affinity_ev -0.873

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 10.441

PM7_Global_Hardness_ev 5.2205

PM7_Global_Softness_ev 0.19155253328225266

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.305125

PM7_Electrophilicity_ev 1.810243870318935

OPENEYE_Name 2,3-bis[[(~{Z})-docos-13-enoyl]oxy]propyl (~{Z})-docos-13-enoate

SMILES C(=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCC/C=CCCCCCCCC

InChI 1/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3

InChI_3D 1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-

AuxInfo 1/0/N:10,11,12,22,23,24,34,35,36,46,47,48,49,50,51,37,38,39,25,26,27,13,14,15,1,2,3,4,5,6,16,17,18,28,29,30,40,41,42,52,53,54,58,59,60,64,65,66,61,62,63,55,56,57,43,44,45,31,32,33,19,20,21,67,68,69,7,8,9,70,71,72,73,74,75/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)(34,35)(37,38)(40,41)(43,44)(46,47)(49,50)(52,53)(55,56)(58,59)(61,62)(64,65)(67,68)(70,71)(73,74)/rA:203nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;;;;;;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;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s46;s38s47;s39s48;s40;s41;s42;s43;s44;s45;s52;s53;s54;s55;s56;s57;s58s61;s59s62;s60s63;;;s67s68;d7;d8;d9;s7s67;s8s68;s9s69;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;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;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;/rC:;-30,1.732,0;-15,14,0;-.5,-.866,0;-29.5,.866,0;-14.134,13.5,0;-12.5,-.866,0;-17.5,.866,0;-14.134,1.5,0;-4,6.9282,0;-38,1.732,0;-15,22,0;-.5,.866,0;-31,1.732,0;-15,15,0;-1.5,-.866,0;-28.5,.866,0;-14.134,12.5,0;-11.5,-.866,0;-18.5,.866,0;-14.134,2.5,0;-3.5,6.0622,0;-37,1.732,0;-15,21,0;-1,1.7321,0;-32,1.732,0;-15,16,0;-2.5,-.866,0;-27.5,.866,0;-14.134,11.5,0;-10.5,-.866,0;-19.5,.866,0;-14.134,3.5,0;-3,5.1962,0;-36,1.732,0;-15,20,0;-1.5,2.5981,0;-33,1.732,0;-15,17,0;-3.5,-.866,0;-26.5,.866,0;-14.134,10.5,0;-9.5,-.866,0;-20.5,.866,0;-14.134,4.5,0;-2.5,4.3301,0;-35,1.732,0;-15,19,0;-2,3.4641,0;-34,1.732,0;-15,18,0;-4.5,-.866,0;-25.5,.866,0;-14.134,9.5,0;-8.5,-.866,0;-21.5,.866,0;-14.134,5.5,0;-5.5,-.866,0;-24.5,.866,0;-14.134,8.5,0;-7.5,-.866,0;-22.5,.866,0;-14.134,6.5,0;-6.5,-.866,0;-23.5,.866,0;-14.134,7.5,0;-14,0,0;-16,0,0;-15,0,0;-13,-1.7321,0;-17,1.732,0;-13.268,1,0;-13,0,0;-17,0,0;-15,1,0;.5,0,0;-29.75,2.1651,0;-15.433,13.75,0;-.25,-1.299,0;-29.75,.433,0;-13.701,13.75,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-38,1.232,0;-38,2.232,0;-38.5,1.732,0;-14.5,22,0;-15.5,22,0;-15,22.5,0;-.933,.616,0;-.067,1.116,0;-31,1.232,0;-31,2.232,0;-14.5,15,0;-15.5,15,0;-1.5,-.366,0;-1.5,-1.366,0;-28.5,.366,0;-28.5,1.366,0;-14.634,12.5,0;-13.634,12.5,0;-11.5,-1.366,0;-11.5,-.366,0;-18.5,1.366,0;-18.5,.366,0;-13.634,2.5,0;-14.634,2.5,0;-3.067,6.3122,0;-3.933,5.8122,0;-37,2.232,0;-37,1.232,0;-15.5,21,0;-14.5,21,0;-1.433,1.4821,0;-.567,1.9821,0;-32,1.232,0;-32,2.232,0;-14.5,16,0;-15.5,16,0;-2.5,-.366,0;-2.5,-1.366,0;-27.5,.366,0;-27.5,1.366,0;-14.634,11.5,0;-13.634,11.5,0;-10.5,-1.366,0;-10.5,-.366,0;-19.5,1.366,0;-19.5,.366,0;-13.634,3.5,0;-14.634,3.5,0;-2.567,5.4462,0;-3.433,4.9462,0;-36,2.232,0;-36,1.232,0;-15.5,20,0;-14.5,20,0;-1.933,2.3481,0;-1.067,2.8481,0;-33,1.232,0;-33,2.232,0;-14.5,17,0;-15.5,17,0;-3.5,-.366,0;-3.5,-1.366,0;-26.5,.366,0;-26.5,1.366,0;-14.634,10.5,0;-13.634,10.5,0;-9.5,-1.366,0;-9.5,-.366,0;-20.5,1.366,0;-20.5,.366,0;-13.634,4.5,0;-14.634,4.5,0;-2.067,4.5801,0;-2.933,4.0801,0;-35,2.232,0;-35,1.232,0;-15.5,19,0;-14.5,19,0;-2.433,3.2141,0;-1.567,3.7141,0;-34,1.232,0;-34,2.232,0;-14.5,18,0;-15.5,18,0;-4.5,-.366,0;-4.5,-1.366,0;-25.5,.366,0;-25.5,1.366,0;-14.634,9.5,0;-13.634,9.5,0;-8.5,-1.366,0;-8.5,-.366,0;-21.5,1.366,0;-21.5,.366,0;-13.634,5.5,0;-14.634,5.5,0;-5.5,-.366,0;-5.5,-1.366,0;-24.5,.366,0;-24.5,1.366,0;-14.634,8.5,0;-13.634,8.5,0;-7.5,-1.366,0;-7.5,-.366,0;-22.5,1.366,0;-22.5,.366,0;-13.634,6.5,0;-14.634,6.5,0;-6.5,-.366,0;-6.5,-1.366,0;-23.5,.366,0;-23.5,1.366,0;-14.634,7.5,0;-13.634,7.5,0;-14,-.5,0;-14,.5,0;-16,.5,0;-16,-.5,0;-15,-.5,0;

Duplicates DB12528

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12528.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12528.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12528.sdf

Formula	C₆₉H₁₂₈O₆
MW	1053.77
InChIKey	XDSPGKDYYRNYJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	203
Number_Heavy_Atoms	75
Number_Rings	0
Number_Bonds	202
Rotat_Bonds	65
Unbranched_Chain	21
Chiral_Centers	0
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	26.18
logP	22.7783
PSA	78.9
MR	336.23
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.1177
PM7_Total_Energy_ev	-11981.46359
PM7_Electronic_Energy_ev	-206702.07201
PM7_Dipole_Debye	3.24035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	0.873
PM7_COSMO_Area_square_ang	1006.88
PM7_COSMO_Volue_cubic_ang	1652.05
PM7_Electron_Affinity_ev	-0.873
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	10.441
PM7_Global_Hardness_ev	5.2205
PM7_Global_Softness_ev	0.19155253328225266
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.305125
PM7_Electrophilicity_ev	1.810243870318935
OPENEYE_Name	2,3-bis[[(~{Z})-docos-13-enoyl]oxy]propyl (~{Z})-docos-13-enoate
SMILES	C(=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCC/C=CCCCCCCCC
InChI	1/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3
InChI_3D	1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-
AuxInfo	1/0/N:10,11,12,22,23,24,34,35,36,46,47,48,49,50,51,37,38,39,25,26,27,13,14,15,1,2,3,4,5,6,16,17,18,28,29,30,40,41,42,52,53,54,58,59,60,64,65,66,61,62,63,55,56,57,43,44,45,31,32,33,19,20,21,67,68,69,7,8,9,70,71,72,73,74,75/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)(34,35)(37,38)(40,41)(43,44)(46,47)(49,50)(52,53)(55,56)(58,59)(61,62)(64,65)(67,68)(70,71)(73,74)/rA:203nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;w2;w3;;;;;;;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;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s46;s38s47;s39s48;s40;s41;s42;s43;s44;s45;s52;s53;s54;s55;s56;s57;s58s61;s59s62;s60s63;;;s67s68;d7;d8;d9;s7s67;s8s68;s9s69;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;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;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;/rC:;-30,1.732,0;-15,14,0;-.5,-.866,0;-29.5,.866,0;-14.134,13.5,0;-12.5,-.866,0;-17.5,.866,0;-14.134,1.5,0;-4,6.9282,0;-38,1.732,0;-15,22,0;-.5,.866,0;-31,1.732,0;-15,15,0;-1.5,-.866,0;-28.5,.866,0;-14.134,12.5,0;-11.5,-.866,0;-18.5,.866,0;-14.134,2.5,0;-3.5,6.0622,0;-37,1.732,0;-15,21,0;-1,1.7321,0;-32,1.732,0;-15,16,0;-2.5,-.866,0;-27.5,.866,0;-14.134,11.5,0;-10.5,-.866,0;-19.5,.866,0;-14.134,3.5,0;-3,5.1962,0;-36,1.732,0;-15,20,0;-1.5,2.5981,0;-33,1.732,0;-15,17,0;-3.5,-.866,0;-26.5,.866,0;-14.134,10.5,0;-9.5,-.866,0;-20.5,.866,0;-14.134,4.5,0;-2.5,4.3301,0;-35,1.732,0;-15,19,0;-2,3.4641,0;-34,1.732,0;-15,18,0;-4.5,-.866,0;-25.5,.866,0;-14.134,9.5,0;-8.5,-.866,0;-21.5,.866,0;-14.134,5.5,0;-5.5,-.866,0;-24.5,.866,0;-14.134,8.5,0;-7.5,-.866,0;-22.5,.866,0;-14.134,6.5,0;-6.5,-.866,0;-23.5,.866,0;-14.134,7.5,0;-14,0,0;-16,0,0;-15,0,0;-13,-1.7321,0;-17,1.732,0;-13.268,1,0;-13,0,0;-17,0,0;-15,1,0;.5,0,0;-29.75,2.1651,0;-15.433,13.75,0;-.25,-1.299,0;-29.75,.433,0;-13.701,13.75,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-38,1.232,0;-38,2.232,0;-38.5,1.732,0;-14.5,22,0;-15.5,22,0;-15,22.5,0;-.933,.616,0;-.067,1.116,0;-31,1.232,0;-31,2.232,0;-14.5,15,0;-15.5,15,0;-1.5,-.366,0;-1.5,-1.366,0;-28.5,.366,0;-28.5,1.366,0;-14.634,12.5,0;-13.634,12.5,0;-11.5,-1.366,0;-11.5,-.366,0;-18.5,1.366,0;-18.5,.366,0;-13.634,2.5,0;-14.634,2.5,0;-3.067,6.3122,0;-3.933,5.8122,0;-37,2.232,0;-37,1.232,0;-15.5,21,0;-14.5,21,0;-1.433,1.4821,0;-.567,1.9821,0;-32,1.232,0;-32,2.232,0;-14.5,16,0;-15.5,16,0;-2.5,-.366,0;-2.5,-1.366,0;-27.5,.366,0;-27.5,1.366,0;-14.634,11.5,0;-13.634,11.5,0;-10.5,-1.366,0;-10.5,-.366,0;-19.5,1.366,0;-19.5,.366,0;-13.634,3.5,0;-14.634,3.5,0;-2.567,5.4462,0;-3.433,4.9462,0;-36,2.232,0;-36,1.232,0;-15.5,20,0;-14.5,20,0;-1.933,2.3481,0;-1.067,2.8481,0;-33,1.232,0;-33,2.232,0;-14.5,17,0;-15.5,17,0;-3.5,-.366,0;-3.5,-1.366,0;-26.5,.366,0;-26.5,1.366,0;-14.634,10.5,0;-13.634,10.5,0;-9.5,-1.366,0;-9.5,-.366,0;-20.5,1.366,0;-20.5,.366,0;-13.634,4.5,0;-14.634,4.5,0;-2.067,4.5801,0;-2.933,4.0801,0;-35,2.232,0;-35,1.232,0;-15.5,19,0;-14.5,19,0;-2.433,3.2141,0;-1.567,3.7141,0;-34,1.232,0;-34,2.232,0;-14.5,18,0;-15.5,18,0;-4.5,-.366,0;-4.5,-1.366,0;-25.5,.366,0;-25.5,1.366,0;-14.634,9.5,0;-13.634,9.5,0;-8.5,-1.366,0;-8.5,-.366,0;-21.5,1.366,0;-21.5,.366,0;-13.634,5.5,0;-14.634,5.5,0;-5.5,-.366,0;-5.5,-1.366,0;-24.5,.366,0;-24.5,1.366,0;-14.634,8.5,0;-13.634,8.5,0;-7.5,-1.366,0;-7.5,-.366,0;-22.5,1.366,0;-22.5,.366,0;-13.634,6.5,0;-14.634,6.5,0;-6.5,-.366,0;-6.5,-1.366,0;-23.5,.366,0;-23.5,1.366,0;-14.634,7.5,0;-13.634,7.5,0;-14,-.5,0;-14,.5,0;-16,.5,0;-16,-.5,0;-15,-.5,0;
Duplicates	DB12528
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12528.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12528.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12528.sdf