CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185243 (99892)

Formula C₅₈H₁₁₀O₅

MW 887.5

InChIKey RZFGZSZUOPNJMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 173

Number_Heavy_Atoms 63

Number_Rings 0

Number_Bonds 172

Rotat_Bonds 55

Unbranched_Chain 21

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 22.79

logP 19.1846

PSA 61.83

MR 283.627

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.21896

PM7_Total_Energy_ev -10090.94685

PM7_Electronic_Energy_ev -150943.26519

PM7_Dipole_Debye 2.62158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev 0.997

PM7_COSMO_Area_square_ang 970.87

PM7_COSMO_Volue_cubic_ang 1410.51

PM7_Electron_Affinity_ev -0.997

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 10.615

PM7_Global_Hardness_ev 5.3075

PM7_Global_Softness_ev 0.18841262364578426

PM7_Chemical_Potential_ev -4.3105

PM7_Electronigativity_ev 4.3105

PM7_Back_Donation_Energy_ev -1.326875

PM7_Electrophilicity_ev 1.7503919218087611

OPENEYE_Name [(2~{S})-2-octadecoxy-3-pentadecanoyloxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)OCCCCCCCCCCCCCCCCCC

InChI 1/C58H110O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,56H,4-15,17-18,20-24,26,28-55H2,1-3H3

InChI_3D 1S/C58H110O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,56H,4-15,17-18,20-24,26,28-55H2,1-3H3/b19-16-,27-25-/t56-/m0/s1

AuxInfo 1/0/N:7,9,8,15,17,16,22,24,23,18,29,28,11,34,33,3,39,38,1,43,42,10,45,44,2,46,4,47,12,19,25,30,48,35,49,41,40,50,37,36,51,32,31,52,27,26,53,21,20,54,14,13,55,57,56,58,6,5,60,59,63,62,61/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15s18;s16;s17;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;s37;s38;s39;s41s42;s43;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;;;s56s57;d5;d6;s5s56;s6s57;s55s58;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8,12.1244,0;-9,17.3205,0;2,-5.1962,0;-16,29.4449,0;7.9545,24.2224,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.5,11.2583,0;-9.5,18.1865,0;1.5,-4.3301,0;-15.5,28.5788,0;7.0885,23.7224,0;.5,-2.5981,0;-3,3.4641,0;-7,10.3923,0;-10,19.0526,0;1,-3.4641,0;-15,27.7128,0;6.2224,23.2224,0;-3.5,4.3301,0;-6.5,9.5263,0;-10.5,19.9186,0;-14.5,26.8468,0;5.3564,22.7224,0;-4,5.1962,0;-6,8.6603,0;-11,20.7846,0;-14,25.9808,0;4.4904,22.2224,0;-4.5,6.0622,0;-5.5,7.7942,0;-11.5,21.6506,0;-13.5,25.1147,0;3.6244,21.7224,0;-5,6.9282,0;-12,22.5167,0;-13,24.2487,0;2.7583,21.2224,0;-12.5,23.3827,0;1.8923,20.7224,0;1.0263,20.2224,0;.1603,19.7224,0;-.7058,19.2224,0;-1.5718,18.7224,0;-2.4378,18.2224,0;-3.3038,17.7224,0;-4.1699,17.2224,0;-5.0359,16.7224,0;-5.9019,16.2224,0;-6.768,15.7224,0;-8,13.8564,0;-9,15.5885,0;-8.5,14.7224,0;-9,12.1244,0;-8,17.3205,0;-7.5,12.9904,0;-9.5,16.4545,0;-7.634,15.2224,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-15.567,29.6949,0;-16.433,29.1949,0;-16.25,29.8779,0;8.2045,23.7894,0;7.7045,24.6554,0;8.3875,24.4724,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-7.933,11.0083,0;-7.067,11.5083,0;-9.067,18.4365,0;-9.933,17.9365,0;1.933,-4.0801,0;1.067,-4.5801,0;-15.933,28.3288,0;-15.067,28.8288,0;6.8385,24.1554,0;7.3385,23.2894,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.433,10.1423,0;-6.567,10.6423,0;-9.567,19.3026,0;-10.433,18.8026,0;1.433,-3.2141,0;.567,-3.7141,0;-15.433,27.4628,0;-14.567,27.9628,0;5.9724,23.6554,0;6.4724,22.7894,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.933,9.2763,0;-6.067,9.7763,0;-10.067,20.1686,0;-10.933,19.6686,0;-14.933,26.5968,0;-14.067,27.0968,0;5.1064,23.1554,0;5.6064,22.2894,0;-3.567,5.4462,0;-4.433,4.9462,0;-6.433,8.4103,0;-5.567,8.9103,0;-10.567,21.0346,0;-11.433,20.5346,0;-14.433,25.7308,0;-13.567,26.2308,0;4.2404,22.6554,0;4.7404,21.7894,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.933,7.5442,0;-5.067,8.0442,0;-11.067,21.9006,0;-11.933,21.4006,0;-13.933,24.8647,0;-13.067,25.3647,0;3.3744,22.1554,0;3.8744,21.2894,0;-4.567,7.1782,0;-5.433,6.6782,0;-11.567,22.7667,0;-12.433,22.2667,0;-13.433,23.9987,0;-12.567,24.4987,0;2.5083,21.6554,0;3.0083,20.7894,0;-12.067,23.6327,0;-12.933,23.1327,0;1.6423,21.1554,0;2.1423,20.2894,0;.7763,20.6554,0;1.2763,19.7894,0;-.0897,20.1554,0;.4103,19.2894,0;-.9558,19.6554,0;-.4558,18.7894,0;-1.8218,19.1554,0;-1.3218,18.2894,0;-2.6878,18.6554,0;-2.1878,17.7894,0;-3.5538,18.1554,0;-3.0538,17.2894,0;-4.4199,17.6554,0;-3.9199,16.7894,0;-5.2859,17.1554,0;-4.7859,16.2894,0;-6.1519,16.6554,0;-5.6519,15.7894,0;-7.018,16.1554,0;-6.518,15.2894,0;-8.433,13.6064,0;-7.567,14.1064,0;-8.567,15.8385,0;-9.433,15.3385,0;-8.933,14.4724,0;

Duplicates ChEBI185243

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185243.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185243.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185243.sdf

Formula	C₅₈H₁₁₀O₅
MW	887.5
InChIKey	RZFGZSZUOPNJMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	173
Number_Heavy_Atoms	63
Number_Rings	0
Number_Bonds	172
Rotat_Bonds	55
Unbranched_Chain	21
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	22.79
logP	19.1846
PSA	61.83
MR	283.627
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.21896
PM7_Total_Energy_ev	-10090.94685
PM7_Electronic_Energy_ev	-150943.26519
PM7_Dipole_Debye	2.62158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	0.997
PM7_COSMO_Area_square_ang	970.87
PM7_COSMO_Volue_cubic_ang	1410.51
PM7_Electron_Affinity_ev	-0.997
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	10.615
PM7_Global_Hardness_ev	5.3075
PM7_Global_Softness_ev	0.18841262364578426
PM7_Chemical_Potential_ev	-4.3105
PM7_Electronigativity_ev	4.3105
PM7_Back_Donation_Energy_ev	-1.326875
PM7_Electrophilicity_ev	1.7503919218087611
OPENEYE_Name	[(2~{S})-2-octadecoxy-3-pentadecanoyloxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)OCCCCCCCCCCCCCCCCCC
InChI	1/C58H110O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,56H,4-15,17-18,20-24,26,28-55H2,1-3H3
InChI_3D	1S/C58H110O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,56H,4-15,17-18,20-24,26,28-55H2,1-3H3/b19-16-,27-25-/t56-/m0/s1
AuxInfo	1/0/N:7,9,8,15,17,16,22,24,23,18,29,28,11,34,33,3,39,38,1,43,42,10,45,44,2,46,4,47,12,19,25,30,48,35,49,41,40,50,37,36,51,32,31,52,27,26,53,21,20,54,14,13,55,57,56,58,6,5,60,59,63,62,61/rA:173cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13;s14;s15s18;s16;s17;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;s37;s38;s39;s41s42;s43;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;;;s56s57;d5;d6;s5s56;s6s57;s55s58;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8,12.1244,0;-9,17.3205,0;2,-5.1962,0;-16,29.4449,0;7.9545,24.2224,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.5,11.2583,0;-9.5,18.1865,0;1.5,-4.3301,0;-15.5,28.5788,0;7.0885,23.7224,0;.5,-2.5981,0;-3,3.4641,0;-7,10.3923,0;-10,19.0526,0;1,-3.4641,0;-15,27.7128,0;6.2224,23.2224,0;-3.5,4.3301,0;-6.5,9.5263,0;-10.5,19.9186,0;-14.5,26.8468,0;5.3564,22.7224,0;-4,5.1962,0;-6,8.6603,0;-11,20.7846,0;-14,25.9808,0;4.4904,22.2224,0;-4.5,6.0622,0;-5.5,7.7942,0;-11.5,21.6506,0;-13.5,25.1147,0;3.6244,21.7224,0;-5,6.9282,0;-12,22.5167,0;-13,24.2487,0;2.7583,21.2224,0;-12.5,23.3827,0;1.8923,20.7224,0;1.0263,20.2224,0;.1603,19.7224,0;-.7058,19.2224,0;-1.5718,18.7224,0;-2.4378,18.2224,0;-3.3038,17.7224,0;-4.1699,17.2224,0;-5.0359,16.7224,0;-5.9019,16.2224,0;-6.768,15.7224,0;-8,13.8564,0;-9,15.5885,0;-8.5,14.7224,0;-9,12.1244,0;-8,17.3205,0;-7.5,12.9904,0;-9.5,16.4545,0;-7.634,15.2224,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-15.567,29.6949,0;-16.433,29.1949,0;-16.25,29.8779,0;8.2045,23.7894,0;7.7045,24.6554,0;8.3875,24.4724,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-7.933,11.0083,0;-7.067,11.5083,0;-9.067,18.4365,0;-9.933,17.9365,0;1.933,-4.0801,0;1.067,-4.5801,0;-15.933,28.3288,0;-15.067,28.8288,0;6.8385,24.1554,0;7.3385,23.2894,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.433,10.1423,0;-6.567,10.6423,0;-9.567,19.3026,0;-10.433,18.8026,0;1.433,-3.2141,0;.567,-3.7141,0;-15.433,27.4628,0;-14.567,27.9628,0;5.9724,23.6554,0;6.4724,22.7894,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.933,9.2763,0;-6.067,9.7763,0;-10.067,20.1686,0;-10.933,19.6686,0;-14.933,26.5968,0;-14.067,27.0968,0;5.1064,23.1554,0;5.6064,22.2894,0;-3.567,5.4462,0;-4.433,4.9462,0;-6.433,8.4103,0;-5.567,8.9103,0;-10.567,21.0346,0;-11.433,20.5346,0;-14.433,25.7308,0;-13.567,26.2308,0;4.2404,22.6554,0;4.7404,21.7894,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.933,7.5442,0;-5.067,8.0442,0;-11.067,21.9006,0;-11.933,21.4006,0;-13.933,24.8647,0;-13.067,25.3647,0;3.3744,22.1554,0;3.8744,21.2894,0;-4.567,7.1782,0;-5.433,6.6782,0;-11.567,22.7667,0;-12.433,22.2667,0;-13.433,23.9987,0;-12.567,24.4987,0;2.5083,21.6554,0;3.0083,20.7894,0;-12.067,23.6327,0;-12.933,23.1327,0;1.6423,21.1554,0;2.1423,20.2894,0;.7763,20.6554,0;1.2763,19.7894,0;-.0897,20.1554,0;.4103,19.2894,0;-.9558,19.6554,0;-.4558,18.7894,0;-1.8218,19.1554,0;-1.3218,18.2894,0;-2.6878,18.6554,0;-2.1878,17.7894,0;-3.5538,18.1554,0;-3.0538,17.2894,0;-4.4199,17.6554,0;-3.9199,16.7894,0;-5.2859,17.1554,0;-4.7859,16.2894,0;-6.1519,16.6554,0;-5.6519,15.7894,0;-7.018,16.1554,0;-6.518,15.2894,0;-8.433,13.6064,0;-7.567,14.1064,0;-8.567,15.8385,0;-9.433,15.3385,0;-8.933,14.4724,0;
Duplicates	ChEBI185243
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185243.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185243.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185243.sdf