CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185199 (99857)

Formula C₅₇H₁₀₂O₅

MW 867.43

InChIKey DHPCZZMWIIRYJJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 164

Number_Heavy_Atoms 62

Number_Rings 0

Number_Bonds 163

Rotat_Bonds 51

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 20.34

logP 18.1225

PSA 61.83

MR 277.398

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.36717

PM7_Total_Energy_ev -9857.7933

PM7_Electronic_Energy_ev -142167.51538

PM7_Dipole_Debye 3.14829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev 0.916

PM7_COSMO_Area_square_ang 938.33

PM7_COSMO_Volue_cubic_ang 1323.85

PM7_Electron_Affinity_ev -0.916

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 10.44

PM7_Global_Hardness_ev 5.22

PM7_Global_Softness_ev 0.19157088122605365

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.305

PM7_Electrophilicity_ev 1.7743693486590038

OPENEYE_Name [(2~{S})-2-octadecoxy-3-tetradecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

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

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

InChI 1/C57H102O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-54-55(53-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,29-30,33,36,42,45,55H,4-15,17-18,20-23,25,27-28,31-32,34-35,37-41,43-44,46-54H2,1-3H3

InChI_3D 1S/C57H102O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-54-55(53-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,29-30,33,36,42,45,55H,4-15,17-18,20-23,25,27-28,31-32,34-35,37-41,43-44,46-54H2,1-3H3/b19-16-,26-24-,30-29-,36-33-,45-42-/t55-/m0/s1

AuxInfo 1/0/N:13,15,14,24,26,25,29,31,30,27,34,33,21,37,36,10,40,39,8,43,42,19,44,6,45,4,46,17,2,1,16,47,3,48,41,5,49,38,18,50,35,7,51,32,9,52,28,20,53,23,22,54,56,55,57,12,11,59,58,62,61,60/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11s20;s12;s13;s14;s15;s21;s23;s24s27;s25;s26;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;;;s55s56;d11;d12;s11s55;s12s56;s54s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-4,3.4641,0;2,-5.1962,0;-5.5,6.0622,0;-6.5,11.2583,0;4.5,-9.5263,0;-13,22.5167,0;-4.5718,22.1865,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-4.5,4.3301,0;2.5,-6.0622,0;-5,5.1962,0;-7,12.1244,0;4,-8.6603,0;-12.5,21.6506,0;-4.0718,21.3205,0;3,-6.9282,0;-7.5,12.9904,0;3.5,-7.7942,0;-12,20.7846,0;-3.5718,20.4545,0;-8,13.8564,0;-11.5,19.9186,0;-3.0718,19.5885,0;-8.5,14.7224,0;-11,19.0525,0;-2.5718,18.7224,0;-9,15.5885,0;-10.5,18.1865,0;-2.0718,17.8564,0;-9.5,16.4545,0;-10,17.3205,0;-1.5718,16.9904,0;-1.0718,16.1244,0;-.5718,15.2583,0;-.0718,14.3923,0;.4282,13.5263,0;.9282,12.6603,0;.0622,12.1603,0;-.8038,11.6603,0;-1.6699,11.1603,0;-2.5359,10.6603,0;-3.4019,10.1603,0;-4.2679,9.6603,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-6.5,6.0622,0;-5.5,11.2583,0;-5,6.9282,0;-7,10.3923,0;-5.134,9.1603,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;-4.25,3.0311,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-12.567,22.7667,0;-13.433,22.2667,0;-13.25,22.9497,0;-4.1388,22.4365,0;-5.0048,21.9365,0;-4.8218,22.6196,0;-.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;.067,-4.5801,0;.933,-4.0801,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-5.433,4.9462,0;-4.567,5.4462,0;-6.567,12.3744,0;-7.433,11.8744,0;4.433,-8.4103,0;3.567,-8.9103,0;-12.933,21.4006,0;-12.067,21.9006,0;-4.5048,21.0705,0;-3.6388,21.5705,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.067,13.2404,0;-7.933,12.7404,0;3.933,-7.5442,0;3.067,-8.0442,0;-12.433,20.5346,0;-11.567,21.0346,0;-4.0048,20.2045,0;-3.1388,20.7045,0;-7.567,14.1064,0;-8.433,13.6064,0;-11.933,19.6686,0;-11.067,20.1686,0;-3.5048,19.3385,0;-2.6388,19.8385,0;-8.067,14.9724,0;-8.933,14.4724,0;-11.433,18.8025,0;-10.567,19.3025,0;-3.0048,18.4724,0;-2.1388,18.9724,0;-8.567,15.8385,0;-9.433,15.3385,0;-10.933,17.9365,0;-10.067,18.4365,0;-2.5048,17.6064,0;-1.6388,18.1064,0;-9.067,16.7045,0;-9.933,16.2045,0;-10.433,17.0705,0;-9.567,17.5705,0;-2.0048,16.7404,0;-1.1388,17.2404,0;-1.5048,15.8744,0;-.6388,16.3744,0;-1.0048,15.0083,0;-.1388,15.5083,0;-.5048,14.1423,0;.3612,14.6423,0;-.0048,13.2763,0;.8612,13.7763,0;1.1782,12.2272,0;1.3612,12.9103,0;-.1878,12.5933,0;.3122,11.7272,0;-1.0538,12.0933,0;-.5538,11.2272,0;-1.9199,11.5933,0;-1.4199,10.7272,0;-2.7859,11.0933,0;-2.2859,10.2272,0;-3.6519,10.5933,0;-3.1519,9.7272,0;-4.5179,10.0933,0;-4.0179,9.2272,0;-5.933,7.5442,0;-5.067,8.0442,0;-6.067,9.7763,0;-6.933,9.2763,0;-6.433,8.4103,0;

Duplicates ChEBI185199

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185199.sdf

Formula	C₅₇H₁₀₂O₅
MW	867.43
InChIKey	DHPCZZMWIIRYJJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	164
Number_Heavy_Atoms	62
Number_Rings	0
Number_Bonds	163
Rotat_Bonds	51
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	20.34
logP	18.1225
PSA	61.83
MR	277.398
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.36717
PM7_Total_Energy_ev	-9857.7933
PM7_Electronic_Energy_ev	-142167.51538
PM7_Dipole_Debye	3.14829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	0.916
PM7_COSMO_Area_square_ang	938.33
PM7_COSMO_Volue_cubic_ang	1323.85
PM7_Electron_Affinity_ev	-0.916
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	10.44
PM7_Global_Hardness_ev	5.22
PM7_Global_Softness_ev	0.19157088122605365
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.305
PM7_Electrophilicity_ev	1.7743693486590038
OPENEYE_Name	[(2~{S})-2-octadecoxy-3-tetradecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)OCCCCCCCCCCCCCCCCCC
InChI	1/C57H102O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-54-55(53-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,29-30,33,36,42,45,55H,4-15,17-18,20-23,25,27-28,31-32,34-35,37-41,43-44,46-54H2,1-3H3
InChI_3D	1S/C57H102O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-54-55(53-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,29-30,33,36,42,45,55H,4-15,17-18,20-23,25,27-28,31-32,34-35,37-41,43-44,46-54H2,1-3H3/b19-16-,26-24-,30-29-,36-33-,45-42-/t55-/m0/s1
AuxInfo	1/0/N:13,15,14,24,26,25,29,31,30,27,34,33,21,37,36,10,40,39,8,43,42,19,44,6,45,4,46,17,2,1,16,47,3,48,41,5,49,38,18,50,35,7,51,32,9,52,28,20,53,23,22,54,56,55,57,12,11,59,58,62,61,60/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11s20;s12;s13;s14;s15;s21;s23;s24s27;s25;s26;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;;;s55s56;d11;d12;s11s55;s12s56;s54s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-4,3.4641,0;2,-5.1962,0;-5.5,6.0622,0;-6.5,11.2583,0;4.5,-9.5263,0;-13,22.5167,0;-4.5718,22.1865,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-4.5,4.3301,0;2.5,-6.0622,0;-5,5.1962,0;-7,12.1244,0;4,-8.6603,0;-12.5,21.6506,0;-4.0718,21.3205,0;3,-6.9282,0;-7.5,12.9904,0;3.5,-7.7942,0;-12,20.7846,0;-3.5718,20.4545,0;-8,13.8564,0;-11.5,19.9186,0;-3.0718,19.5885,0;-8.5,14.7224,0;-11,19.0525,0;-2.5718,18.7224,0;-9,15.5885,0;-10.5,18.1865,0;-2.0718,17.8564,0;-9.5,16.4545,0;-10,17.3205,0;-1.5718,16.9904,0;-1.0718,16.1244,0;-.5718,15.2583,0;-.0718,14.3923,0;.4282,13.5263,0;.9282,12.6603,0;.0622,12.1603,0;-.8038,11.6603,0;-1.6699,11.1603,0;-2.5359,10.6603,0;-3.4019,10.1603,0;-4.2679,9.6603,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-6.5,6.0622,0;-5.5,11.2583,0;-5,6.9282,0;-7,10.3923,0;-5.134,9.1603,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;-4.25,3.0311,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-12.567,22.7667,0;-13.433,22.2667,0;-13.25,22.9497,0;-4.1388,22.4365,0;-5.0048,21.9365,0;-4.8218,22.6196,0;-.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;.067,-4.5801,0;.933,-4.0801,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-5.433,4.9462,0;-4.567,5.4462,0;-6.567,12.3744,0;-7.433,11.8744,0;4.433,-8.4103,0;3.567,-8.9103,0;-12.933,21.4006,0;-12.067,21.9006,0;-4.5048,21.0705,0;-3.6388,21.5705,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.067,13.2404,0;-7.933,12.7404,0;3.933,-7.5442,0;3.067,-8.0442,0;-12.433,20.5346,0;-11.567,21.0346,0;-4.0048,20.2045,0;-3.1388,20.7045,0;-7.567,14.1064,0;-8.433,13.6064,0;-11.933,19.6686,0;-11.067,20.1686,0;-3.5048,19.3385,0;-2.6388,19.8385,0;-8.067,14.9724,0;-8.933,14.4724,0;-11.433,18.8025,0;-10.567,19.3025,0;-3.0048,18.4724,0;-2.1388,18.9724,0;-8.567,15.8385,0;-9.433,15.3385,0;-10.933,17.9365,0;-10.067,18.4365,0;-2.5048,17.6064,0;-1.6388,18.1064,0;-9.067,16.7045,0;-9.933,16.2045,0;-10.433,17.0705,0;-9.567,17.5705,0;-2.0048,16.7404,0;-1.1388,17.2404,0;-1.5048,15.8744,0;-.6388,16.3744,0;-1.0048,15.0083,0;-.1388,15.5083,0;-.5048,14.1423,0;.3612,14.6423,0;-.0048,13.2763,0;.8612,13.7763,0;1.1782,12.2272,0;1.3612,12.9103,0;-.1878,12.5933,0;.3122,11.7272,0;-1.0538,12.0933,0;-.5538,11.2272,0;-1.9199,11.5933,0;-1.4199,10.7272,0;-2.7859,11.0933,0;-2.2859,10.2272,0;-3.6519,10.5933,0;-3.1519,9.7272,0;-4.5179,10.0933,0;-4.0179,9.2272,0;-5.933,7.5442,0;-5.067,8.0442,0;-6.067,9.7763,0;-6.933,9.2763,0;-6.433,8.4103,0;
Duplicates	ChEBI185199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185199.sdf