CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184890 (99576)

Formula C₅₃H₁₀₂O₅

MW 819.39

InChIKey DDAGVUOZQKADMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 160

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 159

Rotat_Bonds 51

Unbranched_Chain 20

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 20.97

logP 17.4581

PSA 61.83

MR 260.066

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.89641

PM7_Total_Energy_ev -9368.84653

PM7_Electronic_Energy_ev -136041.53873

PM7_Dipole_Debye 1.7033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev 0.992

PM7_COSMO_Area_square_ang 888.69

PM7_COSMO_Volue_cubic_ang 1286.44

PM7_Electron_Affinity_ev -0.992

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 10.582

PM7_Global_Hardness_ev 5.291

PM7_Global_Softness_ev 0.189000189000189

PM7_Chemical_Potential_ev -4.299

PM7_Electronigativity_ev 4.299

PM7_Back_Donation_Energy_ev -1.32275

PM7_Electrophilicity_ev 1.746494140994141

OPENEYE_Name [(1~{R})-1-(octadecoxymethyl)-2-tetradecanoyloxy-ethyl] (~{Z})-octadec-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)CCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCC)COCCCCCCCCCCCCCCCCCC

InChI 1/C53H102O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(50-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h20,23,51H,4-19,21-22,24-50H2,1-3H3

InChI_3D 1S/C53H102O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(50-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h20,23,51H,4-19,21-22,24-50H2,1-3H3/b23-20-/t51-/m1/s1

AuxInfo 1/0/N:7,5,6,14,12,13,21,19,20,27,22,26,32,15,31,36,8,35,39,1,38,40,2,41,9,42,16,43,23,44,37,28,45,34,33,46,29,30,47,24,25,48,17,18,49,10,11,50,52,51,53,3,4,54,55,58,56,57/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s19;s16;s17;s18;s20;s21;s23;s24;s25;s26;s27;s28s30;s29;s31;s32;s34;s35s37;s36;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;;;s51s52;d3;d4;s3s51;s4s53;s50s52;s1;s2;s5;s5;s5;s6;s6;s6;s7;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;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12.866,-15.5,0;-12,20,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12.866,-14.5,0;-12,19,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12.866,-13.5,0;-12,18,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12.866,-12.5,0;-12,17,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-11.5,0;-12,16,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-10.5,0;-12,15,0;-12.866,-8.5,0;-12.866,-9.5,0;-12,14,0;-12,13,0;-12,12,0;-12,11,0;-12,10,0;-12,9,0;-12,8,0;-12,7,0;-12,6,0;-12,5,0;-12,4,0;-12,3,0;-12,-1,0;-12,1,0;-12,0,0;-13.732,-2,0;-11,-1.7321,0;-12,-2,0;-11,0,0;-12,2,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-15.5,0;-12.366,-15.5,0;-12.866,-16,0;-12.5,20,0;-11.5,20,0;-12,20.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-14.5,0;-13.366,-14.5,0;-11.5,19,0;-12.5,19,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-13.5,0;-13.366,-13.5,0;-11.5,18,0;-12.5,18,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-12.366,-12.5,0;-13.366,-12.5,0;-12.5,17,0;-11.5,17,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-11.5,0;-13.366,-11.5,0;-12.5,16,0;-11.5,16,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-12.5,15,0;-11.5,15,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-9.5,0;-13.366,-9.5,0;-12.5,14,0;-11.5,14,0;-12.5,13,0;-11.5,13,0;-12.5,12,0;-11.5,12,0;-12.5,11,0;-11.5,11,0;-12.5,10,0;-11.5,10,0;-12.5,9,0;-11.5,9,0;-12.5,8,0;-11.5,8,0;-12.5,7,0;-11.5,7,0;-12.5,6,0;-11.5,6,0;-12.5,5,0;-11.5,5,0;-12.5,4,0;-11.5,4,0;-12.5,3,0;-11.5,3,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;

Duplicates ChEBI184890

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184890.sdf

Formula	C₅₃H₁₀₂O₅
MW	819.39
InChIKey	DDAGVUOZQKADMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	160
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	159
Rotat_Bonds	51
Unbranched_Chain	20
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	20.97
logP	17.4581
PSA	61.83
MR	260.066
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.89641
PM7_Total_Energy_ev	-9368.84653
PM7_Electronic_Energy_ev	-136041.53873
PM7_Dipole_Debye	1.7033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	0.992
PM7_COSMO_Area_square_ang	888.69
PM7_COSMO_Volue_cubic_ang	1286.44
PM7_Electron_Affinity_ev	-0.992
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	10.582
PM7_Global_Hardness_ev	5.291
PM7_Global_Softness_ev	0.189000189000189
PM7_Chemical_Potential_ev	-4.299
PM7_Electronigativity_ev	4.299
PM7_Back_Donation_Energy_ev	-1.32275
PM7_Electrophilicity_ev	1.746494140994141
OPENEYE_Name	[(1~{R})-1-(octadecoxymethyl)-2-tetradecanoyloxy-ethyl] (~{Z})-octadec-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCC)COCCCCCCCCCCCCCCCCCC
InChI	1/C53H102O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(50-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h20,23,51H,4-19,21-22,24-50H2,1-3H3
InChI_3D	1S/C53H102O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(50-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h20,23,51H,4-19,21-22,24-50H2,1-3H3/b23-20-/t51-/m1/s1
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Duplicates	ChEBI184890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184890.sdf