CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184968 (99655)

Formula C₄₆H₉₀O₅

MW 723.21

InChIKey FXELGLGUKNKVFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 141

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 140

Rotat_Bonds 45

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 18.19

logP 14.5433

PSA 72.83

MR 226.968

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.69718

PM7_Total_Energy_ev -8347.38545

PM7_Electronic_Energy_ev -102320.50223

PM7_Dipole_Debye 4.61155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.598

PM7_LUMO_Energy_ev 0.926

PM7_COSMO_Area_square_ang 821.12

PM7_COSMO_Volue_cubic_ang 1102.08

PM7_Electron_Affinity_ev -0.926

PM7_Ionization_Energy_ev 10.598

PM7_Energy_Gap_ev 11.524

PM7_Global_Hardness_ev 5.762

PM7_Global_Softness_ev 0.17355085039916696

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.4405

PM7_Electrophilicity_ev 2.0294078444984383

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-(19-methylicosanoyloxy)ethyl] docosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCC(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)CO

InChI 1/C46H90O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-34-37-40-46(49)51-44(41-47)42-50-45(48)39-36-33-30-27-24-21-19-16-17-20-23-26-29-32-35-38-43(2)3/h43-44,47H,4-42H2,1-3H3

InChI_3D 1S/C46H90O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-34-37-40-46(49)51-44(41-47)42-50-45(48)39-36-33-30-27-24-21-19-16-17-20-23-26-29-32-35-38-43(2)3/h43-44,47H,4-42H2,1-3H3/t44-/m0/s1

AuxInfo 1/0/N:3,4,5,8,11,14,17,20,23,26,29,32,34,33,31,30,35,28,27,36,24,25,37,21,22,38,18,19,39,15,16,40,12,13,41,9,10,42,6,7,43,44,45,46,1,2,49,47,48,50,51/E:(2,3)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32s33;s30;s35;s36;s37;s38;s39;s40;s41;;;s4s5s42;s43s44;d1;d2;s43;s1s44;s2s46;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;s46;s49;/rC:;2.2321,2.5981,0;-5.5359,-14.8564,0;-13.9904,5.768,0;-15.3564,5.4019,0;-.5,-.866,0;3.0981,2.0981,0;-5.0359,-13.9904,0;-1,-1.7321,0;3.9641,1.5981,0;-4.5359,-13.1244,0;-1.5,-2.5981,0;3.4641,.7321,0;-4.0359,-12.2583,0;-2.366,-2.0981,0;2.9641,-.134,0;-3.5359,-11.3923,0;-3.2321,-1.5981,0;2.4641,-1,0;-3.0359,-10.5263,0;-4.0981,-1.0981,0;1.9641,-1.866,0;-2.5359,-9.6603,0;-4.9641,-.5981,0;1.4641,-2.7321,0;-2.0359,-8.7942,0;-5.8301,-.0981,0;.9641,-3.5981,0;-1.5359,-7.9282,0;-6.6962,.4019,0;.4641,-4.4641,0;-1.0359,-7.0622,0;-.0359,-5.3301,0;-.5359,-6.1962,0;-7.5622,.9019,0;-8.4282,1.4019,0;-9.2942,1.9019,0;-10.1603,2.4019,0;-11.0263,2.9019,0;-11.8923,3.4019,0;-12.7583,3.9019,0;-13.6244,4.4019,0;1,3.4641,0;0,1.7321,0;-14.4904,4.9019,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-5.1029,-15.1064,0;-5.9689,-14.6064,0;-5.7859,-15.2894,0;-13.5574,5.518,0;-14.4234,6.018,0;-13.7404,6.201,0;-15.1064,5.8349,0;-15.6064,4.9689,0;-15.7894,5.6519,0;-.067,-1.116,0;-.933,-.616,0;3.3481,2.5311,0;2.8481,1.6651,0;-5.4689,-13.7404,0;-4.6029,-14.2404,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.3971,1.3481,0;4.2141,2.0311,0;-4.9689,-12.8744,0;-4.1029,-13.3744,0;-1.067,-2.8481,0;-1.75,-3.0311,0;3.8971,.4821,0;3.0311,.9821,0;-4.4689,-12.0083,0;-3.6029,-12.5083,0;-2.116,-1.6651,0;-2.616,-2.5311,0;3.3971,-.384,0;2.5311,.116,0;-3.9689,-11.1423,0;-3.1029,-11.6423,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;2.8971,-1.25,0;2.0311,-.75,0;-3.4689,-10.2763,0;-2.6029,-10.7763,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;2.3971,-2.116,0;1.5311,-1.616,0;-2.9689,-9.4103,0;-2.1029,-9.9103,0;-5.2141,-1.0311,0;-4.7141,-.1651,0;1.8971,-2.9821,0;1.0311,-2.4821,0;-2.4689,-8.5442,0;-1.6029,-9.0442,0;-6.0801,-.5311,0;-5.5801,.3349,0;1.3971,-3.8481,0;.5311,-3.3481,0;-1.9689,-7.6782,0;-1.1029,-8.1782,0;-6.9462,-.0311,0;-6.4462,.8349,0;.8971,-4.7141,0;.0311,-4.2141,0;-1.4689,-6.8122,0;-.6029,-7.3122,0;.3971,-5.5801,0;-.4689,-5.0801,0;-.9689,-5.9462,0;-.1029,-6.4462,0;-7.8122,.4689,0;-7.3122,1.3349,0;-8.6782,.9689,0;-8.1782,1.8349,0;-9.5442,1.4689,0;-9.0442,2.3349,0;-9.9103,2.8349,0;-10.4103,1.9689,0;-10.7763,3.3349,0;-11.2763,2.4689,0;-11.6423,3.8349,0;-12.1423,2.9689,0;-12.5083,4.3349,0;-13.0083,3.4689,0;-13.3744,4.8349,0;-13.8744,3.9689,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;-14.7404,4.4689,0;.067,2.8481,0;1.25,4.7631,0;

Duplicates ChEBI184968

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184968.sdf

Formula	C₄₆H₉₀O₅
MW	723.21
InChIKey	FXELGLGUKNKVFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	141
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	140
Rotat_Bonds	45
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	18.19
logP	14.5433
PSA	72.83
MR	226.968
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.69718
PM7_Total_Energy_ev	-8347.38545
PM7_Electronic_Energy_ev	-102320.50223
PM7_Dipole_Debye	4.61155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.598
PM7_LUMO_Energy_ev	0.926
PM7_COSMO_Area_square_ang	821.12
PM7_COSMO_Volue_cubic_ang	1102.08
PM7_Electron_Affinity_ev	-0.926
PM7_Ionization_Energy_ev	10.598
PM7_Energy_Gap_ev	11.524
PM7_Global_Hardness_ev	5.762
PM7_Global_Softness_ev	0.17355085039916696
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.4405
PM7_Electrophilicity_ev	2.0294078444984383
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-(19-methylicosanoyloxy)ethyl] docosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC(C)C)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)CO
InChI	1/C46H90O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-34-37-40-46(49)51-44(41-47)42-50-45(48)39-36-33-30-27-24-21-19-16-17-20-23-26-29-32-35-38-43(2)3/h43-44,47H,4-42H2,1-3H3
InChI_3D	1S/C46H90O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-34-37-40-46(49)51-44(41-47)42-50-45(48)39-36-33-30-27-24-21-19-16-17-20-23-26-29-32-35-38-43(2)3/h43-44,47H,4-42H2,1-3H3/t44-/m0/s1
AuxInfo	1/0/N:3,4,5,8,11,14,17,20,23,26,29,32,34,33,31,30,35,28,27,36,24,25,37,21,22,38,18,19,39,15,16,40,12,13,41,9,10,42,6,7,43,44,45,46,1,2,49,47,48,50,51/E:(2,3)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32s33;s30;s35;s36;s37;s38;s39;s40;s41;;;s4s5s42;s43s44;d1;d2;s43;s1s44;s2s46;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;s46;s49;/rC:;2.2321,2.5981,0;-5.5359,-14.8564,0;-13.9904,5.768,0;-15.3564,5.4019,0;-.5,-.866,0;3.0981,2.0981,0;-5.0359,-13.9904,0;-1,-1.7321,0;3.9641,1.5981,0;-4.5359,-13.1244,0;-1.5,-2.5981,0;3.4641,.7321,0;-4.0359,-12.2583,0;-2.366,-2.0981,0;2.9641,-.134,0;-3.5359,-11.3923,0;-3.2321,-1.5981,0;2.4641,-1,0;-3.0359,-10.5263,0;-4.0981,-1.0981,0;1.9641,-1.866,0;-2.5359,-9.6603,0;-4.9641,-.5981,0;1.4641,-2.7321,0;-2.0359,-8.7942,0;-5.8301,-.0981,0;.9641,-3.5981,0;-1.5359,-7.9282,0;-6.6962,.4019,0;.4641,-4.4641,0;-1.0359,-7.0622,0;-.0359,-5.3301,0;-.5359,-6.1962,0;-7.5622,.9019,0;-8.4282,1.4019,0;-9.2942,1.9019,0;-10.1603,2.4019,0;-11.0263,2.9019,0;-11.8923,3.4019,0;-12.7583,3.9019,0;-13.6244,4.4019,0;1,3.4641,0;0,1.7321,0;-14.4904,4.9019,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-5.1029,-15.1064,0;-5.9689,-14.6064,0;-5.7859,-15.2894,0;-13.5574,5.518,0;-14.4234,6.018,0;-13.7404,6.201,0;-15.1064,5.8349,0;-15.6064,4.9689,0;-15.7894,5.6519,0;-.067,-1.116,0;-.933,-.616,0;3.3481,2.5311,0;2.8481,1.6651,0;-5.4689,-13.7404,0;-4.6029,-14.2404,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.3971,1.3481,0;4.2141,2.0311,0;-4.9689,-12.8744,0;-4.1029,-13.3744,0;-1.067,-2.8481,0;-1.75,-3.0311,0;3.8971,.4821,0;3.0311,.9821,0;-4.4689,-12.0083,0;-3.6029,-12.5083,0;-2.116,-1.6651,0;-2.616,-2.5311,0;3.3971,-.384,0;2.5311,.116,0;-3.9689,-11.1423,0;-3.1029,-11.6423,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;2.8971,-1.25,0;2.0311,-.75,0;-3.4689,-10.2763,0;-2.6029,-10.7763,0;-3.8481,-.6651,0;-4.3481,-1.5311,0;2.3971,-2.116,0;1.5311,-1.616,0;-2.9689,-9.4103,0;-2.1029,-9.9103,0;-5.2141,-1.0311,0;-4.7141,-.1651,0;1.8971,-2.9821,0;1.0311,-2.4821,0;-2.4689,-8.5442,0;-1.6029,-9.0442,0;-6.0801,-.5311,0;-5.5801,.3349,0;1.3971,-3.8481,0;.5311,-3.3481,0;-1.9689,-7.6782,0;-1.1029,-8.1782,0;-6.9462,-.0311,0;-6.4462,.8349,0;.8971,-4.7141,0;.0311,-4.2141,0;-1.4689,-6.8122,0;-.6029,-7.3122,0;.3971,-5.5801,0;-.4689,-5.0801,0;-.9689,-5.9462,0;-.1029,-6.4462,0;-7.8122,.4689,0;-7.3122,1.3349,0;-8.6782,.9689,0;-8.1782,1.8349,0;-9.5442,1.4689,0;-9.0442,2.3349,0;-9.9103,2.8349,0;-10.4103,1.9689,0;-10.7763,3.3349,0;-11.2763,2.4689,0;-11.6423,3.8349,0;-12.1423,2.9689,0;-12.5083,4.3349,0;-13.0083,3.4689,0;-13.3744,4.8349,0;-13.8744,3.9689,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;-14.7404,4.4689,0;.067,2.8481,0;1.25,4.7631,0;
Duplicates	ChEBI184968
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184968.sdf