CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185404 (100036)

Formula C₄₅H₈₂O₅

MW 703.14

InChIKey WVHWORAOZMKSNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 42

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 15.16

logP 13.6253

PSA 72.83

MR 220.739

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.71431

PM7_Total_Energy_ev -8114.11344

PM7_Electronic_Energy_ev -107651.89744

PM7_Dipole_Debye 1.76021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 0.766

PM7_COSMO_Area_square_ang 720.42

PM7_COSMO_Volue_cubic_ang 1073.21

PM7_Electron_Affinity_ev -0.766

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 10.375

PM7_Global_Hardness_ev 5.1875

PM7_Global_Softness_ev 0.1927710843373494

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.296875

PM7_Electrophilicity_ev 1.8843047951807228

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (~{Z})-docos-13-enoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=CC/C=CCCCCC)O

InChI 1/C45H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,43,46H,3-11,13,15-16,21-42H2,1-2H3

InChI_3D 1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,43,46H,3-11,13,15-16,21-42H2,1-2H3/b14-12-,19-17-,20-18-/t43-/m0/s1

AuxInfo 1/0/N:10,9,19,18,27,26,33,20,35,12,29,3,22,1,14,11,5,2,6,4,15,23,13,30,21,36,28,40,34,42,39,41,37,38,31,32,24,25,16,17,43,44,45,7,8,48,46,47,49,50/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29s33;s30;s31;s32;s34s37;s36;s38;s40s41;;;s43s44;d7;d8;s45;s7s43;s8s44;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-15,25.9808,0;-15.5,25.1147,0;-5.5,11.2583,0;-9.5,14.7224,0;2,-5.1962,0;-7,25.9808,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-14,25.9808,0;-15,24.2487,0;-5,10.3923,0;-10,15.5885,0;1.5,-4.3301,0;-8,25.9808,0;.5,-2.5981,0;-1.5,4.3301,0;-13,25.9808,0;-14.5,23.3827,0;-4.5,9.5263,0;-10.5,16.4545,0;1,-3.4641,0;-9,25.9808,0;-2,5.1962,0;-12,25.9808,0;-14,22.5167,0;-4,8.6603,0;-11,17.3205,0;-10,25.9808,0;-2.5,6.0622,0;-11,25.9808,0;-13.5,21.6506,0;-3.5,7.7942,0;-11.5,18.1865,0;-3,6.9282,0;-13,20.7846,0;-12,19.0526,0;-12.5,19.9186,0;-7,12.1244,0;-8,13.8564,0;-7.5,12.9904,0;-5,12.1244,0;-10,13.8564,0;-8.366,12.4904,0;-6.5,11.2583,0;-8.5,14.7224,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-15.25,26.4138,0;-16,25.1147,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-7,25.4808,0;-7,26.4808,0;-6.5,25.9808,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-14,25.4808,0;-14,26.4808,0;-14.567,24.4987,0;-15.433,23.9987,0;-4.567,10.6423,0;-5.433,10.1423,0;-10.433,15.3385,0;-9.567,15.8385,0;1.933,-4.0801,0;1.067,-4.5801,0;-8,26.4808,0;-8,25.4808,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-13,25.4808,0;-13,26.4808,0;-14.067,23.6327,0;-14.933,23.1327,0;-4.067,9.7763,0;-4.933,9.2763,0;-10.933,16.2045,0;-10.067,16.7045,0;1.433,-3.2141,0;.567,-3.7141,0;-9,26.4808,0;-9,25.4808,0;-2.433,4.9462,0;-1.567,5.4462,0;-12,25.4808,0;-12,26.4808,0;-13.567,22.7667,0;-14.433,22.2667,0;-3.567,8.9103,0;-4.433,8.4103,0;-11.433,17.0705,0;-10.567,17.5705,0;-10,26.4808,0;-10,25.4808,0;-2.933,5.8122,0;-2.067,6.3122,0;-11,25.4808,0;-11,26.4808,0;-13.067,21.9006,0;-13.933,21.4006,0;-3.067,8.0442,0;-3.933,7.5442,0;-11.933,17.9365,0;-11.067,18.4365,0;-3.433,6.6782,0;-2.567,7.1782,0;-12.567,21.0346,0;-13.433,20.5346,0;-12.433,18.8026,0;-11.567,19.3026,0;-12.067,20.1686,0;-12.933,19.6686,0;-6.567,12.3744,0;-7.433,11.8744,0;-8.433,13.6064,0;-7.567,14.1064,0;-7.067,13.2404,0;-8.366,11.9904,0;

Duplicates ChEBI185404

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185404.sdf

Formula	C₄₅H₈₂O₅
MW	703.14
InChIKey	WVHWORAOZMKSNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	42
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	15.16
logP	13.6253
PSA	72.83
MR	220.739
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.71431
PM7_Total_Energy_ev	-8114.11344
PM7_Electronic_Energy_ev	-107651.89744
PM7_Dipole_Debye	1.76021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	0.766
PM7_COSMO_Area_square_ang	720.42
PM7_COSMO_Volue_cubic_ang	1073.21
PM7_Electron_Affinity_ev	-0.766
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	10.375
PM7_Global_Hardness_ev	5.1875
PM7_Global_Softness_ev	0.1927710843373494
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.296875
PM7_Electrophilicity_ev	1.8843047951807228
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (~{Z})-docos-13-enoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=CC/C=CCCCCC)O
InChI	1/C45H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,43,46H,3-11,13,15-16,21-42H2,1-2H3
InChI_3D	1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-42-43(46)41-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,43,46H,3-11,13,15-16,21-42H2,1-2H3/b14-12-,19-17-,20-18-/t43-/m0/s1
AuxInfo	1/0/N:10,9,19,18,27,26,33,20,35,12,29,3,22,1,14,11,5,2,6,4,15,23,13,30,21,36,28,40,34,42,39,41,37,38,31,32,24,25,16,17,43,44,45,7,8,48,46,47,49,50/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29s33;s30;s31;s32;s34s37;s36;s38;s40s41;;;s43s44;d7;d8;s45;s7s43;s8s44;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-15,25.9808,0;-15.5,25.1147,0;-5.5,11.2583,0;-9.5,14.7224,0;2,-5.1962,0;-7,25.9808,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-14,25.9808,0;-15,24.2487,0;-5,10.3923,0;-10,15.5885,0;1.5,-4.3301,0;-8,25.9808,0;.5,-2.5981,0;-1.5,4.3301,0;-13,25.9808,0;-14.5,23.3827,0;-4.5,9.5263,0;-10.5,16.4545,0;1,-3.4641,0;-9,25.9808,0;-2,5.1962,0;-12,25.9808,0;-14,22.5167,0;-4,8.6603,0;-11,17.3205,0;-10,25.9808,0;-2.5,6.0622,0;-11,25.9808,0;-13.5,21.6506,0;-3.5,7.7942,0;-11.5,18.1865,0;-3,6.9282,0;-13,20.7846,0;-12,19.0526,0;-12.5,19.9186,0;-7,12.1244,0;-8,13.8564,0;-7.5,12.9904,0;-5,12.1244,0;-10,13.8564,0;-8.366,12.4904,0;-6.5,11.2583,0;-8.5,14.7224,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-15.25,26.4138,0;-16,25.1147,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-7,25.4808,0;-7,26.4808,0;-6.5,25.9808,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-14,25.4808,0;-14,26.4808,0;-14.567,24.4987,0;-15.433,23.9987,0;-4.567,10.6423,0;-5.433,10.1423,0;-10.433,15.3385,0;-9.567,15.8385,0;1.933,-4.0801,0;1.067,-4.5801,0;-8,26.4808,0;-8,25.4808,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-13,25.4808,0;-13,26.4808,0;-14.067,23.6327,0;-14.933,23.1327,0;-4.067,9.7763,0;-4.933,9.2763,0;-10.933,16.2045,0;-10.067,16.7045,0;1.433,-3.2141,0;.567,-3.7141,0;-9,26.4808,0;-9,25.4808,0;-2.433,4.9462,0;-1.567,5.4462,0;-12,25.4808,0;-12,26.4808,0;-13.567,22.7667,0;-14.433,22.2667,0;-3.567,8.9103,0;-4.433,8.4103,0;-11.433,17.0705,0;-10.567,17.5705,0;-10,26.4808,0;-10,25.4808,0;-2.933,5.8122,0;-2.067,6.3122,0;-11,25.4808,0;-11,26.4808,0;-13.067,21.9006,0;-13.933,21.4006,0;-3.067,8.0442,0;-3.933,7.5442,0;-11.933,17.9365,0;-11.067,18.4365,0;-3.433,6.6782,0;-2.567,7.1782,0;-12.567,21.0346,0;-13.433,20.5346,0;-12.433,18.8026,0;-11.567,19.3026,0;-12.067,20.1686,0;-12.933,19.6686,0;-6.567,12.3744,0;-7.433,11.8744,0;-8.433,13.6064,0;-7.567,14.1064,0;-7.067,13.2404,0;-8.366,11.9904,0;
Duplicates	ChEBI185404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185404.sdf