CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13038 (10799)

Formula C₅₇H₁₀₄O₆

MW 885.45

InChIKey PHYFQTYBJUILEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 167

Number_Heavy_Atoms 63

Number_Rings 0

Number_Bonds 166

Rotat_Bonds 53

Unbranched_Chain 17

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 20.25

logP 18.0971

PSA 78.9

MR 278.546

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.85121

PM7_Total_Energy_ev -10181.7891

PM7_Electronic_Energy_ev -158055.47881

PM7_Dipole_Debye 2.90441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev 0.908

PM7_COSMO_Area_square_ang 892.69

PM7_COSMO_Volue_cubic_ang 1371.52

PM7_Electron_Affinity_ev -0.908

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 10.438

PM7_Global_Hardness_ev 5.219

PM7_Global_Softness_ev 0.19160758766047137

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -1.30475

PM7_Electrophilicity_ev 1.7804867790764514

OPENEYE_Name 2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propyl (~{Z})-octadec-9-enoate

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

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

InChI 1/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3

InChI_3D 1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-

AuxInfo 1/0/N:10,11,12,22,23,24,34,35,36,46,47,48,52,53,54,40,41,42,28,29,30,16,17,18,4,5,6,1,2,3,13,14,15,25,26,27,37,38,39,49,50,51,43,44,45,31,32,33,19,20,21,55,56,57,7,8,9,58,59,60,61,62,63/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)/rA:167nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37s43;s38s44;s39s45;s40s46;s41s47;s42s48;;;s55s56;d7;d8;d9;s7s55;s8s56;s9s57;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;/rC:;-9,19.0526,0;4.1603,13.5263,0;-.5,-.866,0;-10,19.0526,0;4.1603,14.5263,0;-4,6.9282,0;-5,12.1244,0;-2.7679,9.5263,0;-8.5,-.866,0;-14,12.1244,0;8.5263,8.9641,0;-.5,.866,0;-8.5,18.1865,0;3.2942,13.0263,0;-1.5,-.866,0;-10.5,18.1865,0;5.0263,15.0263,0;-3.5,6.0622,0;-5.5,12.9904,0;-1.9019,10.0263,0;-7.5,-.866,0;-13.5,12.9904,0;8.0263,9.8301,0;-1,1.7321,0;-8,17.3205,0;2.4282,12.5263,0;-2.5,-.866,0;-11,17.3205,0;5.5263,14.1603,0;-3,5.1962,0;-6,13.8564,0;-1.0359,10.5263,0;-6.5,-.866,0;-13,13.8564,0;7.5263,10.6962,0;-1.5,2.5981,0;-7.5,16.4545,0;1.5622,12.0263,0;-3.5,-.866,0;-11.5,16.4545,0;6.0263,13.2942,0;-2.5,4.3301,0;-6.5,14.7224,0;-.1699,11.0263,0;-5.5,-.866,0;-12.5,14.7224,0;7.0263,11.5622,0;-2,3.4641,0;-7,15.5885,0;.6962,11.5263,0;-4.5,-.866,0;-12,15.5885,0;6.5263,12.4282,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-5,6.9282,0;-4,12.1244,0;-2.7679,8.5263,0;-3.5,7.7942,0;-5.5,11.2583,0;-3.634,10.0263,0;.5,0,0;-8.75,19.4856,0;4.5933,13.2763,0;-.25,-1.299,0;-10.25,19.4856,0;3.7272,14.7763,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-13.567,11.8744,0;-14.433,12.3744,0;-14.25,11.6913,0;8.0933,8.7141,0;8.9593,9.2141,0;8.7763,8.5311,0;-.067,1.116,0;-.933,.616,0;-8.933,17.9365,0;-8.067,18.4365,0;3.0442,13.4593,0;3.5442,12.5933,0;-1.5,-.366,0;-1.5,-1.366,0;-10.067,17.9365,0;-10.933,18.4365,0;5.4593,15.2763,0;4.7763,15.4593,0;-3.933,5.8122,0;-3.067,6.3122,0;-5.067,13.2404,0;-5.933,12.7404,0;-1.6519,9.5933,0;-2.1519,10.4593,0;-7.5,-.366,0;-7.5,-1.366,0;-13.933,13.2404,0;-13.067,12.7404,0;8.4593,10.0801,0;7.5933,9.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-8.433,17.0705,0;-7.567,17.5705,0;2.1782,12.9593,0;2.6782,12.0933,0;-2.5,-1.366,0;-2.5,-.366,0;-10.567,17.0705,0;-11.433,17.5705,0;5.0933,13.9103,0;5.9593,14.4103,0;-3.433,4.9462,0;-2.567,5.4462,0;-5.567,14.1064,0;-6.433,13.6064,0;-.7859,10.0933,0;-1.2859,10.9593,0;-6.5,-.366,0;-6.5,-1.366,0;-13.433,14.1064,0;-12.567,13.6064,0;7.9593,10.9462,0;7.0933,10.4462,0;-1.067,2.8481,0;-1.933,2.3481,0;-7.933,16.2045,0;-7.067,16.7045,0;1.3122,12.4593,0;1.8122,11.5933,0;-3.5,-1.366,0;-3.5,-.366,0;-11.067,16.2045,0;-11.933,16.7045,0;5.5933,13.0442,0;6.4593,13.5442,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.067,14.9724,0;-6.933,14.4724,0;.0801,10.5933,0;-.4199,11.4593,0;-5.5,-.366,0;-5.5,-1.366,0;-12.933,14.9724,0;-12.067,14.4724,0;7.4593,11.8122,0;6.5933,11.3122,0;-1.567,3.7141,0;-2.433,3.2141,0;-7.433,15.3385,0;-6.567,15.8385,0;.4462,11.9593,0;.9462,11.0933,0;-4.5,-1.366,0;-4.5,-.366,0;-11.567,15.3385,0;-12.433,15.8385,0;6.0933,12.1782,0;6.9593,12.6782,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.933,9.2763,0;

Duplicates DB13038

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13038.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13038.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13038.sdf

Formula	C₅₇H₁₀₄O₆
MW	885.45
InChIKey	PHYFQTYBJUILEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	167
Number_Heavy_Atoms	63
Number_Rings	0
Number_Bonds	166
Rotat_Bonds	53
Unbranched_Chain	17
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	20.25
logP	18.0971
PSA	78.9
MR	278.546
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.85121
PM7_Total_Energy_ev	-10181.7891
PM7_Electronic_Energy_ev	-158055.47881
PM7_Dipole_Debye	2.90441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	0.908
PM7_COSMO_Area_square_ang	892.69
PM7_COSMO_Volue_cubic_ang	1371.52
PM7_Electron_Affinity_ev	-0.908
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	10.438
PM7_Global_Hardness_ev	5.219
PM7_Global_Softness_ev	0.19160758766047137
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-1.30475
PM7_Electrophilicity_ev	1.7804867790764514
OPENEYE_Name	2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propyl (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC
InChI	1/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3
InChI_3D	1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
AuxInfo	1/0/N:10,11,12,22,23,24,34,35,36,46,47,48,52,53,54,40,41,42,28,29,30,16,17,18,4,5,6,1,2,3,13,14,15,25,26,27,37,38,39,49,50,51,43,44,45,31,32,33,19,20,21,55,56,57,7,8,9,58,59,60,61,62,63/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)/rA:167nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37s43;s38s44;s39s45;s40s46;s41s47;s42s48;;;s55s56;d7;d8;d9;s7s55;s8s56;s9s57;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;/rC:;-9,19.0526,0;4.1603,13.5263,0;-.5,-.866,0;-10,19.0526,0;4.1603,14.5263,0;-4,6.9282,0;-5,12.1244,0;-2.7679,9.5263,0;-8.5,-.866,0;-14,12.1244,0;8.5263,8.9641,0;-.5,.866,0;-8.5,18.1865,0;3.2942,13.0263,0;-1.5,-.866,0;-10.5,18.1865,0;5.0263,15.0263,0;-3.5,6.0622,0;-5.5,12.9904,0;-1.9019,10.0263,0;-7.5,-.866,0;-13.5,12.9904,0;8.0263,9.8301,0;-1,1.7321,0;-8,17.3205,0;2.4282,12.5263,0;-2.5,-.866,0;-11,17.3205,0;5.5263,14.1603,0;-3,5.1962,0;-6,13.8564,0;-1.0359,10.5263,0;-6.5,-.866,0;-13,13.8564,0;7.5263,10.6962,0;-1.5,2.5981,0;-7.5,16.4545,0;1.5622,12.0263,0;-3.5,-.866,0;-11.5,16.4545,0;6.0263,13.2942,0;-2.5,4.3301,0;-6.5,14.7224,0;-.1699,11.0263,0;-5.5,-.866,0;-12.5,14.7224,0;7.0263,11.5622,0;-2,3.4641,0;-7,15.5885,0;.6962,11.5263,0;-4.5,-.866,0;-12,15.5885,0;6.5263,12.4282,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-5,6.9282,0;-4,12.1244,0;-2.7679,8.5263,0;-3.5,7.7942,0;-5.5,11.2583,0;-3.634,10.0263,0;.5,0,0;-8.75,19.4856,0;4.5933,13.2763,0;-.25,-1.299,0;-10.25,19.4856,0;3.7272,14.7763,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-13.567,11.8744,0;-14.433,12.3744,0;-14.25,11.6913,0;8.0933,8.7141,0;8.9593,9.2141,0;8.7763,8.5311,0;-.067,1.116,0;-.933,.616,0;-8.933,17.9365,0;-8.067,18.4365,0;3.0442,13.4593,0;3.5442,12.5933,0;-1.5,-.366,0;-1.5,-1.366,0;-10.067,17.9365,0;-10.933,18.4365,0;5.4593,15.2763,0;4.7763,15.4593,0;-3.933,5.8122,0;-3.067,6.3122,0;-5.067,13.2404,0;-5.933,12.7404,0;-1.6519,9.5933,0;-2.1519,10.4593,0;-7.5,-.366,0;-7.5,-1.366,0;-13.933,13.2404,0;-13.067,12.7404,0;8.4593,10.0801,0;7.5933,9.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-8.433,17.0705,0;-7.567,17.5705,0;2.1782,12.9593,0;2.6782,12.0933,0;-2.5,-1.366,0;-2.5,-.366,0;-10.567,17.0705,0;-11.433,17.5705,0;5.0933,13.9103,0;5.9593,14.4103,0;-3.433,4.9462,0;-2.567,5.4462,0;-5.567,14.1064,0;-6.433,13.6064,0;-.7859,10.0933,0;-1.2859,10.9593,0;-6.5,-.366,0;-6.5,-1.366,0;-13.433,14.1064,0;-12.567,13.6064,0;7.9593,10.9462,0;7.0933,10.4462,0;-1.067,2.8481,0;-1.933,2.3481,0;-7.933,16.2045,0;-7.067,16.7045,0;1.3122,12.4593,0;1.8122,11.5933,0;-3.5,-1.366,0;-3.5,-.366,0;-11.067,16.2045,0;-11.933,16.7045,0;5.5933,13.0442,0;6.4593,13.5442,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.067,14.9724,0;-6.933,14.4724,0;.0801,10.5933,0;-.4199,11.4593,0;-5.5,-.366,0;-5.5,-1.366,0;-12.933,14.9724,0;-12.067,14.4724,0;7.4593,11.8122,0;6.5933,11.3122,0;-1.567,3.7141,0;-2.433,3.2141,0;-7.433,15.3385,0;-6.567,15.8385,0;.4462,11.9593,0;.9462,11.0933,0;-4.5,-1.366,0;-4.5,-.366,0;-11.567,15.3385,0;-12.433,15.8385,0;6.0933,12.1782,0;6.9593,12.6782,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.933,9.2763,0;
Duplicates	DB13038
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13038.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13038.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13038.sdf