CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184511 (99217)

Formula C₅₈H₁₁₀O₆

MW 903.5

InChIKey YYXNZDHKDDBRRT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 174

Number_Heavy_Atoms 64

Number_Rings 0

Number_Bonds 173

Rotat_Bonds 56

Unbranched_Chain 23

Chiral_Centers 1

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 22.87

logP 18.9352

PSA 78.9

MR 284.301

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -521.32715

PM7_Total_Energy_ev -10387.53128

PM7_Electronic_Energy_ev -161196.07312

PM7_Dipole_Debye 2.12507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev 0.896

PM7_COSMO_Area_square_ang 910.21

PM7_COSMO_Volue_cubic_ang 1425.27

PM7_Electron_Affinity_ev -0.896

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 10.556

PM7_Global_Hardness_ev 5.278

PM7_Global_Softness_ev 0.189465706707086

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.3195

PM7_Electrophilicity_ev 1.819053050397878

OPENEYE_Name [(1~{S})-1-(hexadecanoyloxymethyl)-2-pentadecanoyloxy-ethyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC

InChI 1/C58H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h25-26,55H,4-24,27-54H2,1-3H3

InChI_3D 1S/C58H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h25-26,55H,4-24,27-54H2,1-3H3/b26-25-/t55-/m0/s1

AuxInfo 1/0/N:6,8,7,14,16,15,22,24,23,30,32,31,33,39,38,25,45,44,17,51,50,9,55,53,1,2,10,18,26,34,40,46,54,52,47,48,49,41,42,43,35,36,37,27,28,29,19,20,21,11,12,13,56,57,58,3,4,5,59,60,61,62,63,64/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s30;s26;s27;s28;s29;s31;s32;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s49;s47s50;s48;s51s54;;;s56s57;d3;d4;d5;s3s56;s4s57;s5s58;s1;s2;s6;s6;s6;s7;s7;s7;s8;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;/rC:;-.5,-.866,0;-16.866,-2.5,0;-15.134,2.5,0;-14.5,-.866,0;-4,6.9282,0;-16.866,-16.5,0;-15.134,17.5,0;-.5,.866,0;-1.5,-.866,0;-16.866,-3.5,0;-15.134,3.5,0;-13.5,-.866,0;-3.5,6.0622,0;-16.866,-15.5,0;-15.134,16.5,0;-1,1.7321,0;-2.5,-.866,0;-16.866,-4.5,0;-15.134,4.5,0;-12.5,-.866,0;-3,5.1962,0;-16.866,-14.5,0;-15.134,15.5,0;-1.5,2.5981,0;-3.5,-.866,0;-16.866,-5.5,0;-15.134,5.5,0;-11.5,-.866,0;-2.5,4.3301,0;-16.866,-13.5,0;-15.134,14.5,0;-2,3.4641,0;-4.5,-.866,0;-16.866,-6.5,0;-15.134,6.5,0;-10.5,-.866,0;-16.866,-12.5,0;-15.134,13.5,0;-5.5,-.866,0;-16.866,-7.5,0;-15.134,7.5,0;-9.5,-.866,0;-16.866,-11.5,0;-15.134,12.5,0;-6.5,-.866,0;-16.866,-8.5,0;-15.134,8.5,0;-8.5,-.866,0;-16.866,-10.5,0;-15.134,11.5,0;-7.5,-.866,0;-16.866,-9.5,0;-15.134,9.5,0;-15.134,10.5,0;-16,-1,0;-16,1,0;-16,0,0;-17.7321,-2,0;-14.2679,2,0;-15,-1.7321,0;-16,-2,0;-16,2,0;-15,0,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-17.366,-16.5,0;-16.366,-16.5,0;-16.866,-17,0;-14.634,17.5,0;-15.634,17.5,0;-15.134,18,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-17.366,-3.5,0;-16.366,-3.5,0;-14.634,3.5,0;-15.634,3.5,0;-13.5,-1.366,0;-13.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.366,-15.5,0;-17.366,-15.5,0;-15.634,16.5,0;-14.634,16.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-17.366,-4.5,0;-16.366,-4.5,0;-14.634,4.5,0;-15.634,4.5,0;-12.5,-1.366,0;-12.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.366,-14.5,0;-17.366,-14.5,0;-15.634,15.5,0;-14.634,15.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-17.366,-5.5,0;-16.366,-5.5,0;-14.634,5.5,0;-15.634,5.5,0;-11.5,-1.366,0;-11.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.366,-13.5,0;-17.366,-13.5,0;-15.634,14.5,0;-14.634,14.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-17.366,-6.5,0;-16.366,-6.5,0;-14.634,6.5,0;-15.634,6.5,0;-10.5,-1.366,0;-10.5,-.366,0;-16.366,-12.5,0;-17.366,-12.5,0;-15.634,13.5,0;-14.634,13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-17.366,-7.5,0;-16.366,-7.5,0;-14.634,7.5,0;-15.634,7.5,0;-9.5,-1.366,0;-9.5,-.366,0;-16.366,-11.5,0;-17.366,-11.5,0;-15.634,12.5,0;-14.634,12.5,0;-6.5,-.366,0;-6.5,-1.366,0;-17.366,-8.5,0;-16.366,-8.5,0;-14.634,8.5,0;-15.634,8.5,0;-8.5,-1.366,0;-8.5,-.366,0;-16.366,-10.5,0;-17.366,-10.5,0;-15.634,11.5,0;-14.634,11.5,0;-7.5,-.366,0;-7.5,-1.366,0;-17.366,-9.5,0;-16.366,-9.5,0;-14.634,9.5,0;-15.634,9.5,0;-15.634,10.5,0;-14.634,10.5,0;-16.5,-1,0;-15.5,-1,0;-15.5,1,0;-16.5,1,0;-16.5,0,0;

Duplicates ChEBI184511

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184511.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184511.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184511.sdf

Formula	C₅₈H₁₁₀O₆
MW	903.5
InChIKey	YYXNZDHKDDBRRT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	174
Number_Heavy_Atoms	64
Number_Rings	0
Number_Bonds	173
Rotat_Bonds	56
Unbranched_Chain	23
Chiral_Centers	1
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	22.87
logP	18.9352
PSA	78.9
MR	284.301
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-521.32715
PM7_Total_Energy_ev	-10387.53128
PM7_Electronic_Energy_ev	-161196.07312
PM7_Dipole_Debye	2.12507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	0.896
PM7_COSMO_Area_square_ang	910.21
PM7_COSMO_Volue_cubic_ang	1425.27
PM7_Electron_Affinity_ev	-0.896
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	10.556
PM7_Global_Hardness_ev	5.278
PM7_Global_Softness_ev	0.189465706707086
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.3195
PM7_Electrophilicity_ev	1.819053050397878
OPENEYE_Name	[(1~{S})-1-(hexadecanoyloxymethyl)-2-pentadecanoyloxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
InChI	1/C58H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h25-26,55H,4-24,27-54H2,1-3H3
InChI_3D	1S/C58H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h25-26,55H,4-24,27-54H2,1-3H3/b26-25-/t55-/m0/s1
AuxInfo	1/0/N:6,8,7,14,16,15,22,24,23,30,32,31,33,39,38,25,45,44,17,51,50,9,55,53,1,2,10,18,26,34,40,46,54,52,47,48,49,41,42,43,35,36,37,27,28,29,19,20,21,11,12,13,56,57,58,3,4,5,59,60,61,62,63,64/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s30;s26;s27;s28;s29;s31;s32;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s49;s47s50;s48;s51s54;;;s56s57;d3;d4;d5;s3s56;s4s57;s5s58;s1;s2;s6;s6;s6;s7;s7;s7;s8;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;/rC:;-.5,-.866,0;-16.866,-2.5,0;-15.134,2.5,0;-14.5,-.866,0;-4,6.9282,0;-16.866,-16.5,0;-15.134,17.5,0;-.5,.866,0;-1.5,-.866,0;-16.866,-3.5,0;-15.134,3.5,0;-13.5,-.866,0;-3.5,6.0622,0;-16.866,-15.5,0;-15.134,16.5,0;-1,1.7321,0;-2.5,-.866,0;-16.866,-4.5,0;-15.134,4.5,0;-12.5,-.866,0;-3,5.1962,0;-16.866,-14.5,0;-15.134,15.5,0;-1.5,2.5981,0;-3.5,-.866,0;-16.866,-5.5,0;-15.134,5.5,0;-11.5,-.866,0;-2.5,4.3301,0;-16.866,-13.5,0;-15.134,14.5,0;-2,3.4641,0;-4.5,-.866,0;-16.866,-6.5,0;-15.134,6.5,0;-10.5,-.866,0;-16.866,-12.5,0;-15.134,13.5,0;-5.5,-.866,0;-16.866,-7.5,0;-15.134,7.5,0;-9.5,-.866,0;-16.866,-11.5,0;-15.134,12.5,0;-6.5,-.866,0;-16.866,-8.5,0;-15.134,8.5,0;-8.5,-.866,0;-16.866,-10.5,0;-15.134,11.5,0;-7.5,-.866,0;-16.866,-9.5,0;-15.134,9.5,0;-15.134,10.5,0;-16,-1,0;-16,1,0;-16,0,0;-17.7321,-2,0;-14.2679,2,0;-15,-1.7321,0;-16,-2,0;-16,2,0;-15,0,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-17.366,-16.5,0;-16.366,-16.5,0;-16.866,-17,0;-14.634,17.5,0;-15.634,17.5,0;-15.134,18,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-17.366,-3.5,0;-16.366,-3.5,0;-14.634,3.5,0;-15.634,3.5,0;-13.5,-1.366,0;-13.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-16.366,-15.5,0;-17.366,-15.5,0;-15.634,16.5,0;-14.634,16.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-17.366,-4.5,0;-16.366,-4.5,0;-14.634,4.5,0;-15.634,4.5,0;-12.5,-1.366,0;-12.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-16.366,-14.5,0;-17.366,-14.5,0;-15.634,15.5,0;-14.634,15.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-17.366,-5.5,0;-16.366,-5.5,0;-14.634,5.5,0;-15.634,5.5,0;-11.5,-1.366,0;-11.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-16.366,-13.5,0;-17.366,-13.5,0;-15.634,14.5,0;-14.634,14.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-17.366,-6.5,0;-16.366,-6.5,0;-14.634,6.5,0;-15.634,6.5,0;-10.5,-1.366,0;-10.5,-.366,0;-16.366,-12.5,0;-17.366,-12.5,0;-15.634,13.5,0;-14.634,13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-17.366,-7.5,0;-16.366,-7.5,0;-14.634,7.5,0;-15.634,7.5,0;-9.5,-1.366,0;-9.5,-.366,0;-16.366,-11.5,0;-17.366,-11.5,0;-15.634,12.5,0;-14.634,12.5,0;-6.5,-.366,0;-6.5,-1.366,0;-17.366,-8.5,0;-16.366,-8.5,0;-14.634,8.5,0;-15.634,8.5,0;-8.5,-1.366,0;-8.5,-.366,0;-16.366,-10.5,0;-17.366,-10.5,0;-15.634,11.5,0;-14.634,11.5,0;-7.5,-.366,0;-7.5,-1.366,0;-17.366,-9.5,0;-16.366,-9.5,0;-14.634,9.5,0;-15.634,9.5,0;-15.634,10.5,0;-14.634,10.5,0;-16.5,-1,0;-15.5,-1,0;-15.5,1,0;-16.5,1,0;-16.5,0,0;
Duplicates	ChEBI184511
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184511.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184511.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184511.sdf