CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184871 (99561)

Formula C₅₈H₁₁₂O₅

MW 889.52

InChIKey QFCVEGHIBDOPPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 175

Number_Heavy_Atoms 63

Number_Rings 0

Number_Bonds 174

Rotat_Bonds 56

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 23.44

logP 19.4086

PSA 61.83

MR 284.101

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.43488

PM7_Total_Energy_ev -10118.74154

PM7_Electronic_Energy_ev -153878.43079

PM7_Dipole_Debye 1.78043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev 1.012

PM7_COSMO_Area_square_ang 932.3

PM7_COSMO_Volue_cubic_ang 1404.08

PM7_Electron_Affinity_ev -1.012

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 10.601

PM7_Global_Hardness_ev 5.3005

PM7_Global_Softness_ev 0.18866144703329873

PM7_Chemical_Potential_ev -4.2885

PM7_Electronigativity_ev 4.2885

PM7_Back_Donation_Energy_ev -1.325125

PM7_Electrophilicity_ev 1.7348582445052354

OPENEYE_Name [(2~{R})-3-octadecoxy-2-pentadecanoyloxy-propyl] (~{Z})-docos-13-enoate

SMILES C(=CCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=CCCCCCCCC)COCCCCCCCCCCCCCCCCCC

InChI 1/C58H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-39-42-45-48-51-57(59)62-55-56(63-58(60)52-49-46-43-40-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3

InChI_3D 1S/C58H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-39-42-45-48-51-57(59)62-55-56(63-58(60)52-49-46-43-40-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3/b27-25-/t56-/m1/s1

AuxInfo 1/0/N:5,7,6,12,14,13,19,21,20,26,28,27,29,34,33,22,39,38,15,43,42,8,45,44,1,46,2,47,9,16,23,30,48,35,49,41,40,50,36,37,51,31,32,52,24,25,53,17,18,54,10,11,55,57,56,58,3,4,59,60,63,61,62/rA:175cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s26;s23;s24;s25;s27;s28;s30;s31;s32;s33;s34;s35s36;s37;s38;s39;s41s42;s43;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;;;s56s57;d3;d4;s3s56;s4s58;s55s57;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;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;/rC:;-.5,-.866,0;-12.5,-.866,0;-14.134,1.5,0;-4,6.9282,0;-14.134,15.5,0;-19,-16,0;-.5,.866,0;-1.5,-.866,0;-11.5,-.866,0;-14.134,2.5,0;-3.5,6.0622,0;-14.134,14.5,0;-19,-15,0;-1,1.7321,0;-2.5,-.866,0;-10.5,-.866,0;-14.134,3.5,0;-3,5.1962,0;-14.134,13.5,0;-19,-14,0;-1.5,2.5981,0;-3.5,-.866,0;-9.5,-.866,0;-14.134,4.5,0;-2.5,4.3301,0;-14.134,12.5,0;-19,-13,0;-2,3.4641,0;-4.5,-.866,0;-8.5,-.866,0;-14.134,5.5,0;-14.134,11.5,0;-19,-12,0;-5.5,-.866,0;-7.5,-.866,0;-14.134,6.5,0;-14.134,10.5,0;-19,-11,0;-6.5,-.866,0;-14.134,7.5,0;-14.134,9.5,0;-19,-10,0;-14.134,8.5,0;-19,-9,0;-19,-8,0;-19,-7,0;-19,-6,0;-19,-5,0;-19,-4,0;-19,-3,0;-19,-2,0;-19,-1,0;-19,0,0;-18,0,0;-14,0,0;-16,0,0;-15,0,0;-13,-1.7321,0;-13.268,1,0;-13,0,0;-15,1,0;-17,0,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.634,15.5,0;-14.634,15.5,0;-14.134,16,0;-19.5,-16,0;-18.5,-16,0;-19,-16.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-13.634,2.5,0;-14.634,2.5,0;-3.067,6.3122,0;-3.933,5.8122,0;-14.634,14.5,0;-13.634,14.5,0;-18.5,-15,0;-19.5,-15,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-13.634,3.5,0;-14.634,3.5,0;-2.567,5.4462,0;-3.433,4.9462,0;-14.634,13.5,0;-13.634,13.5,0;-18.5,-14,0;-19.5,-14,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-13.634,4.5,0;-14.634,4.5,0;-2.067,4.5801,0;-2.933,4.0801,0;-14.634,12.5,0;-13.634,12.5,0;-18.5,-13,0;-19.5,-13,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-13.634,5.5,0;-14.634,5.5,0;-14.634,11.5,0;-13.634,11.5,0;-18.5,-12,0;-19.5,-12,0;-5.5,-.366,0;-5.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-13.634,6.5,0;-14.634,6.5,0;-14.634,10.5,0;-13.634,10.5,0;-18.5,-11,0;-19.5,-11,0;-6.5,-.366,0;-6.5,-1.366,0;-13.634,7.5,0;-14.634,7.5,0;-14.634,9.5,0;-13.634,9.5,0;-18.5,-10,0;-19.5,-10,0;-13.634,8.5,0;-14.634,8.5,0;-18.5,-9,0;-19.5,-9,0;-18.5,-8,0;-19.5,-8,0;-18.5,-7,0;-19.5,-7,0;-18.5,-6,0;-19.5,-6,0;-18.5,-5,0;-19.5,-5,0;-18.5,-4,0;-19.5,-4,0;-18.5,-3,0;-19.5,-3,0;-18.5,-2,0;-19.5,-2,0;-18.5,-1,0;-19.5,-1,0;-19,.5,0;-19.5,0,0;-18,-.5,0;-18,.5,0;-14,-.5,0;-14,.5,0;-16,.5,0;-16,-.5,0;-15,-.5,0;

Duplicates ChEBI184871

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184871.sdf

Formula	C₅₈H₁₁₂O₅
MW	889.52
InChIKey	QFCVEGHIBDOPPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	175
Number_Heavy_Atoms	63
Number_Rings	0
Number_Bonds	174
Rotat_Bonds	56
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	23.44
logP	19.4086
PSA	61.83
MR	284.101
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.43488
PM7_Total_Energy_ev	-10118.74154
PM7_Electronic_Energy_ev	-153878.43079
PM7_Dipole_Debye	1.78043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	1.012
PM7_COSMO_Area_square_ang	932.3
PM7_COSMO_Volue_cubic_ang	1404.08
PM7_Electron_Affinity_ev	-1.012
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	10.601
PM7_Global_Hardness_ev	5.3005
PM7_Global_Softness_ev	0.18866144703329873
PM7_Chemical_Potential_ev	-4.2885
PM7_Electronigativity_ev	4.2885
PM7_Back_Donation_Energy_ev	-1.325125
PM7_Electrophilicity_ev	1.7348582445052354
OPENEYE_Name	[(2~{R})-3-octadecoxy-2-pentadecanoyloxy-propyl] (~{Z})-docos-13-enoate
SMILES	C(=CCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=CCCCCCCCC)COCCCCCCCCCCCCCCCCCC
InChI	1/C58H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-39-42-45-48-51-57(59)62-55-56(63-58(60)52-49-46-43-40-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3
InChI_3D	1S/C58H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-39-42-45-48-51-57(59)62-55-56(63-58(60)52-49-46-43-40-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3/b27-25-/t56-/m1/s1
AuxInfo	1/0/N:5,7,6,12,14,13,19,21,20,26,28,27,29,34,33,22,39,38,15,43,42,8,45,44,1,46,2,47,9,16,23,30,48,35,49,41,40,50,36,37,51,31,32,52,24,25,53,17,18,54,10,11,55,57,56,58,3,4,59,60,63,61,62/rA:175cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s26;s23;s24;s25;s27;s28;s30;s31;s32;s33;s34;s35s36;s37;s38;s39;s41s42;s43;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;;;s56s57;d3;d4;s3s56;s4s58;s55s57;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;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;/rC:;-.5,-.866,0;-12.5,-.866,0;-14.134,1.5,0;-4,6.9282,0;-14.134,15.5,0;-19,-16,0;-.5,.866,0;-1.5,-.866,0;-11.5,-.866,0;-14.134,2.5,0;-3.5,6.0622,0;-14.134,14.5,0;-19,-15,0;-1,1.7321,0;-2.5,-.866,0;-10.5,-.866,0;-14.134,3.5,0;-3,5.1962,0;-14.134,13.5,0;-19,-14,0;-1.5,2.5981,0;-3.5,-.866,0;-9.5,-.866,0;-14.134,4.5,0;-2.5,4.3301,0;-14.134,12.5,0;-19,-13,0;-2,3.4641,0;-4.5,-.866,0;-8.5,-.866,0;-14.134,5.5,0;-14.134,11.5,0;-19,-12,0;-5.5,-.866,0;-7.5,-.866,0;-14.134,6.5,0;-14.134,10.5,0;-19,-11,0;-6.5,-.866,0;-14.134,7.5,0;-14.134,9.5,0;-19,-10,0;-14.134,8.5,0;-19,-9,0;-19,-8,0;-19,-7,0;-19,-6,0;-19,-5,0;-19,-4,0;-19,-3,0;-19,-2,0;-19,-1,0;-19,0,0;-18,0,0;-14,0,0;-16,0,0;-15,0,0;-13,-1.7321,0;-13.268,1,0;-13,0,0;-15,1,0;-17,0,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.634,15.5,0;-14.634,15.5,0;-14.134,16,0;-19.5,-16,0;-18.5,-16,0;-19,-16.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-13.634,2.5,0;-14.634,2.5,0;-3.067,6.3122,0;-3.933,5.8122,0;-14.634,14.5,0;-13.634,14.5,0;-18.5,-15,0;-19.5,-15,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-13.634,3.5,0;-14.634,3.5,0;-2.567,5.4462,0;-3.433,4.9462,0;-14.634,13.5,0;-13.634,13.5,0;-18.5,-14,0;-19.5,-14,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-13.634,4.5,0;-14.634,4.5,0;-2.067,4.5801,0;-2.933,4.0801,0;-14.634,12.5,0;-13.634,12.5,0;-18.5,-13,0;-19.5,-13,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-13.634,5.5,0;-14.634,5.5,0;-14.634,11.5,0;-13.634,11.5,0;-18.5,-12,0;-19.5,-12,0;-5.5,-.366,0;-5.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-13.634,6.5,0;-14.634,6.5,0;-14.634,10.5,0;-13.634,10.5,0;-18.5,-11,0;-19.5,-11,0;-6.5,-.366,0;-6.5,-1.366,0;-13.634,7.5,0;-14.634,7.5,0;-14.634,9.5,0;-13.634,9.5,0;-18.5,-10,0;-19.5,-10,0;-13.634,8.5,0;-14.634,8.5,0;-18.5,-9,0;-19.5,-9,0;-18.5,-8,0;-19.5,-8,0;-18.5,-7,0;-19.5,-7,0;-18.5,-6,0;-19.5,-6,0;-18.5,-5,0;-19.5,-5,0;-18.5,-4,0;-19.5,-4,0;-18.5,-3,0;-19.5,-3,0;-18.5,-2,0;-19.5,-2,0;-18.5,-1,0;-19.5,-1,0;-19,.5,0;-19.5,0,0;-18,-.5,0;-18,.5,0;-14,-.5,0;-14,.5,0;-16,.5,0;-16,-.5,0;-15,-.5,0;
Duplicates	ChEBI184871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184871.sdf