CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184681 (99374)

Formula C₆₀H₁₁₈O₅

MW 919.59

InChIKey VIRQOISQFYMDLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 183

Number_Heavy_Atoms 65

Number_Rings 0

Number_Bonds 182

Rotat_Bonds 59

Unbranched_Chain 23

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 25.49

logP 20.4128

PSA 61.83

MR 294.189

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.15302

PM7_Total_Energy_ev -10446.29056

PM7_Electronic_Energy_ev -149074.2323

PM7_Dipole_Debye 1.07495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.028

PM7_LUMO_Energy_ev 1.046

PM7_COSMO_Area_square_ang 1112.52

PM7_COSMO_Volue_cubic_ang 1423.13

PM7_Electron_Affinity_ev -1.046

PM7_Ionization_Energy_ev 10.028

PM7_Energy_Gap_ev 11.074

PM7_Global_Hardness_ev 5.537

PM7_Global_Softness_ev 0.18060321473722232

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -1.38425

PM7_Electrophilicity_ev 1.8213004334477154

OPENEYE_Name [(2~{R})-3-octadecoxy-2-pentadecanoyloxy-propyl] tetracosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC

InChI 1/C60H118O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-39-41-44-47-50-53-59(61)64-57-58(65-60(62)54-51-48-45-42-38-24-21-18-15-12-9-6-3)56-63-55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3

InChI_3D 1S/C60H118O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-39-41-44-47-50-53-59(61)64-57-58(65-60(62)54-51-48-45-42-38-24-21-18-15-12-9-6-3)56-63-55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3/t58-/m1/s1

AuxInfo 1/0/N:4,5,3,9,10,8,14,15,13,19,20,18,24,25,23,29,30,28,34,35,33,38,39,37,41,42,44,49,46,48,47,45,43,40,50,36,51,32,31,52,26,27,53,21,22,54,16,17,55,11,12,56,6,7,57,59,58,60,1,2,61,62,65,63,64/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;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;s32s33;s34;s35;s36;s38;s39;s40;s41;s43;s44;s45;s46s47;s42;s49;s50;s51;s52;s53;s54;s55;s56;;;s58s59;d1;d2;s1s58;s2s60;s57s59;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;/rC:;-1.2321,2.5981,0;-13.3564,9.5981,0;14.4545,-12.9641,0;10.5,19.9186,0;-.5,-.866,0;-2.0981,3.0981,0;-12.4904,9.0981,0;13.5884,-12.4641,0;10,19.0526,0;-1,-1.7321,0;-2.9641,3.5981,0;-11.6244,8.5981,0;12.7224,-11.9641,0;9.5,18.1865,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-10.7583,8.0981,0;11.8564,-11.4641,0;9,17.3205,0;-2,-3.4641,0;-4.6962,4.5981,0;-9.8923,7.5981,0;10.9904,-10.9641,0;8.5,16.4545,0;-1.134,-3.9641,0;-5.5622,5.0981,0;-9.0263,7.0981,0;10.1243,-10.4641,0;8,15.5885,0;-.268,-4.4641,0;-6.4282,5.5981,0;-8.1603,6.5981,0;9.2583,-9.9641,0;7.5,14.7224,0;.5981,-4.9641,0;-7.2942,6.0981,0;8.3923,-9.4641,0;7,13.8564,0;1.4641,-5.4641,0;7.5263,-8.9641,0;6.5,12.9904,0;2.3301,-5.9641,0;6.6602,-8.4641,0;3.1961,-6.4641,0;5.7942,-7.9641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;10.933,19.6686,0;10.067,20.1686,0;10.75,20.3516,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;13.3384,-12.8971,0;13.8384,-12.0311,0;9.567,19.3026,0;10.433,18.8026,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;12.4724,-12.3971,0;12.9724,-11.5311,0;9.067,18.4365,0;9.933,17.9365,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;11.6064,-11.8971,0;12.1064,-11.0311,0;8.567,17.5705,0;9.433,17.0705,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;10.7404,-11.3971,0;11.2404,-10.5311,0;8.933,16.2045,0;8.067,16.7045,0;-.884,-3.5311,0;-1.384,-4.3971,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;9.8743,-10.8971,0;10.3743,-10.0311,0;8.433,15.3385,0;7.567,15.8385,0;-.018,-4.0311,0;-.518,-4.8971,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;9.0083,-10.3971,0;9.5083,-9.5311,0;7.933,14.4724,0;7.067,14.9724,0;.8481,-4.5311,0;.3481,-5.3971,0;-7.5442,5.6651,0;-7.0442,6.5311,0;8.1423,-9.8971,0;8.6423,-9.0311,0;7.433,13.6064,0;6.567,14.1064,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;6.933,12.7404,0;6.067,13.2404,0;2.5801,-5.5311,0;2.0801,-6.3971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;6.433,11.8744,0;5.567,12.3744,0;5.933,11.0083,0;5.067,11.5083,0;5.433,10.1423,0;4.567,10.6423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;

Duplicates ChEBI184681

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184681.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184681.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184681.sdf

Formula	C₆₀H₁₁₈O₅
MW	919.59
InChIKey	VIRQOISQFYMDLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	183
Number_Heavy_Atoms	65
Number_Rings	0
Number_Bonds	182
Rotat_Bonds	59
Unbranched_Chain	23
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	25.49
logP	20.4128
PSA	61.83
MR	294.189
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.15302
PM7_Total_Energy_ev	-10446.29056
PM7_Electronic_Energy_ev	-149074.2323
PM7_Dipole_Debye	1.07495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.028
PM7_LUMO_Energy_ev	1.046
PM7_COSMO_Area_square_ang	1112.52
PM7_COSMO_Volue_cubic_ang	1423.13
PM7_Electron_Affinity_ev	-1.046
PM7_Ionization_Energy_ev	10.028
PM7_Energy_Gap_ev	11.074
PM7_Global_Hardness_ev	5.537
PM7_Global_Softness_ev	0.18060321473722232
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-1.38425
PM7_Electrophilicity_ev	1.8213004334477154
OPENEYE_Name	[(2~{R})-3-octadecoxy-2-pentadecanoyloxy-propyl] tetracosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC
InChI	1/C60H118O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-39-41-44-47-50-53-59(61)64-57-58(65-60(62)54-51-48-45-42-38-24-21-18-15-12-9-6-3)56-63-55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3
InChI_3D	1S/C60H118O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-39-41-44-47-50-53-59(61)64-57-58(65-60(62)54-51-48-45-42-38-24-21-18-15-12-9-6-3)56-63-55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3/t58-/m1/s1
AuxInfo	1/0/N:4,5,3,9,10,8,14,15,13,19,20,18,24,25,23,29,30,28,34,35,33,38,39,37,41,42,44,49,46,48,47,45,43,40,50,36,51,32,31,52,26,27,53,21,22,54,16,17,55,11,12,56,6,7,57,59,58,60,1,2,61,62,65,63,64/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;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;s32s33;s34;s35;s36;s38;s39;s40;s41;s43;s44;s45;s46s47;s42;s49;s50;s51;s52;s53;s54;s55;s56;;;s58s59;d1;d2;s1s58;s2s60;s57s59;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;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;/rC:;-1.2321,2.5981,0;-13.3564,9.5981,0;14.4545,-12.9641,0;10.5,19.9186,0;-.5,-.866,0;-2.0981,3.0981,0;-12.4904,9.0981,0;13.5884,-12.4641,0;10,19.0526,0;-1,-1.7321,0;-2.9641,3.5981,0;-11.6244,8.5981,0;12.7224,-11.9641,0;9.5,18.1865,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-10.7583,8.0981,0;11.8564,-11.4641,0;9,17.3205,0;-2,-3.4641,0;-4.6962,4.5981,0;-9.8923,7.5981,0;10.9904,-10.9641,0;8.5,16.4545,0;-1.134,-3.9641,0;-5.5622,5.0981,0;-9.0263,7.0981,0;10.1243,-10.4641,0;8,15.5885,0;-.268,-4.4641,0;-6.4282,5.5981,0;-8.1603,6.5981,0;9.2583,-9.9641,0;7.5,14.7224,0;.5981,-4.9641,0;-7.2942,6.0981,0;8.3923,-9.4641,0;7,13.8564,0;1.4641,-5.4641,0;7.5263,-8.9641,0;6.5,12.9904,0;2.3301,-5.9641,0;6.6602,-8.4641,0;3.1961,-6.4641,0;5.7942,-7.9641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;-.5,.866,0;-.366,3.0981,0;1.5,4.3301,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;10.933,19.6686,0;10.067,20.1686,0;10.75,20.3516,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;13.3384,-12.8971,0;13.8384,-12.0311,0;9.567,19.3026,0;10.433,18.8026,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;12.4724,-12.3971,0;12.9724,-11.5311,0;9.067,18.4365,0;9.933,17.9365,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;11.6064,-11.8971,0;12.1064,-11.0311,0;8.567,17.5705,0;9.433,17.0705,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;10.7404,-11.3971,0;11.2404,-10.5311,0;8.933,16.2045,0;8.067,16.7045,0;-.884,-3.5311,0;-1.384,-4.3971,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;9.8743,-10.8971,0;10.3743,-10.0311,0;8.433,15.3385,0;7.567,15.8385,0;-.018,-4.0311,0;-.518,-4.8971,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;9.0083,-10.3971,0;9.5083,-9.5311,0;7.933,14.4724,0;7.067,14.9724,0;.8481,-4.5311,0;.3481,-5.3971,0;-7.5442,5.6651,0;-7.0442,6.5311,0;8.1423,-9.8971,0;8.6423,-9.0311,0;7.433,13.6064,0;6.567,14.1064,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;6.933,12.7404,0;6.067,13.2404,0;2.5801,-5.5311,0;2.0801,-6.3971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;6.433,11.8744,0;5.567,12.3744,0;5.933,11.0083,0;5.067,11.5083,0;5.433,10.1423,0;4.567,10.6423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;
Duplicates	ChEBI184681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184681.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184681.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184681.sdf