CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178504 (94633)

Formula C₄₃H₇₀O₅

MW 667.02

InChIKey NPJRPTRACDFCLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 36

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 11.55

logP 11.9491

PSA 72.83

MR 209.229

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.96021

PM7_Total_Energy_ev -7702.95497

PM7_Electronic_Energy_ev -94893.51552

PM7_Dipole_Debye 2.01598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev 0.915

PM7_COSMO_Area_square_ang 712.95

PM7_COSMO_Volue_cubic_ang 1003.45

PM7_Electron_Affinity_ev -0.915

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 10.354

PM7_Global_Hardness_ev 5.177

PM7_Global_Softness_ev 0.19316206297083252

PM7_Chemical_Potential_ev -4.262

PM7_Electronigativity_ev 4.262

PM7_Back_Donation_Energy_ev -1.29425

PM7_Electrophilicity_ev 1.7543600540853777

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO

InChI 1/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,27,29,41,44H,3-5,7,9-10,15-16,20,24-26,28,30-40H2,1-2H3

InChI_3D 1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,27,29,41,44H,3-5,7,9-10,15-16,20,24-26,28,30-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,29-27-/t41-/m0/s1

AuxInfo 1/0/N:18,17,30,24,36,11,32,7,26,20,13,3,9,1,22,19,5,2,6,23,10,14,4,27,21,33,8,37,12,39,25,40,31,38,34,35,28,29,41,42,43,15,16,46,44,45,47,48/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25;s26;s27;s28s31;s29;s30s32;s33;s35;s37;s38s39;;;s41s42;d15;d16;s41;s15s42;s16s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;6.6244,17.2583,0;5.7583,17.7583,0;.5,-2.5981,0;-1.5,4.3301,0;6.6244,15.2583,0;4.0263,16.7583,0;0,-3.4641,0;-1,5.1962,0;7.4904,14.7583,0;3.1603,17.2583,0;-3.5,9.5263,0;-4.634,12.7583,0;-2,-3.4641,0;7.4904,9.7583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;6.6244,16.2583,0;4.8923,17.2583,0;-1,-3.4641,0;-1.5,6.0622,0;7.4904,13.7583,0;2.2942,16.7583,0;-3,8.6603,0;-3.7679,13.2583,0;7.4904,10.7583,0;-2,6.9282,0;7.4904,12.7583,0;1.4282,16.2583,0;-2.5,7.7942,0;-2.9019,13.7583,0;7.4904,11.7583,0;.5622,15.7583,0;-2.0359,14.2583,0;-.3038,15.2583,0;-1.1699,14.7583,0;-6,12.1244,0;-5,10.3923,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,13.2583,0;-6.5,12.9904,0;-4.5,9.5263,0;-4.634,11.7583,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;7.0574,17.5083,0;5.7583,18.2583,0;1,-2.5981,0;-2,4.3301,0;6.1913,15.0083,0;4.0263,16.2583,0;.25,-3.8971,0;-.5,5.1962,0;7.9234,15.0083,0;3.1603,17.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;6.9904,9.7583,0;7.9904,9.7583,0;7.4904,9.2583,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;6.1244,16.2583,0;7.1244,16.2583,0;5.1423,16.8253,0;4.6423,17.6913,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;6.9904,13.7583,0;7.9904,13.7583,0;2.5442,16.3253,0;2.0442,17.1913,0;-2.567,8.9103,0;-3.433,8.4103,0;-4.0179,13.6913,0;-3.5179,12.8253,0;7.9904,10.7583,0;6.9904,10.7583,0;-2.433,6.6782,0;-1.567,7.1782,0;6.9904,12.7583,0;7.9904,12.7583,0;1.6782,15.8253,0;1.1782,16.6913,0;-2.067,8.0442,0;-2.933,7.5442,0;-3.1519,14.1913,0;-2.6519,13.3253,0;7.9904,11.7583,0;6.9904,11.7583,0;.8122,15.3253,0;.3122,16.1913,0;-2.2859,14.6913,0;-1.7859,13.8253,0;-.0538,14.8253,0;-.5538,15.6913,0;-1.4199,15.1913,0;-.9199,14.3253,0;-6.433,11.8744,0;-5.567,12.3744,0;-4.567,10.6423,0;-5.433,10.1423,0;-5.933,11.0083,0;-7,12.9904,0;

Duplicates ChEBI178504

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178504.sdf

Formula	C₄₃H₇₀O₅
MW	667.02
InChIKey	NPJRPTRACDFCLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	36
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	11.55
logP	11.9491
PSA	72.83
MR	209.229
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.96021
PM7_Total_Energy_ev	-7702.95497
PM7_Electronic_Energy_ev	-94893.51552
PM7_Dipole_Debye	2.01598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	0.915
PM7_COSMO_Area_square_ang	712.95
PM7_COSMO_Volue_cubic_ang	1003.45
PM7_Electron_Affinity_ev	-0.915
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	10.354
PM7_Global_Hardness_ev	5.177
PM7_Global_Softness_ev	0.19316206297083252
PM7_Chemical_Potential_ev	-4.262
PM7_Electronigativity_ev	4.262
PM7_Back_Donation_Energy_ev	-1.29425
PM7_Electrophilicity_ev	1.7543600540853777
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,27,29,41,44H,3-5,7,9-10,15-16,20,24-26,28,30-40H2,1-2H3
InChI_3D	1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,27,29,41,44H,3-5,7,9-10,15-16,20,24-26,28,30-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,29-27-/t41-/m0/s1
AuxInfo	1/0/N:18,17,30,24,36,11,32,7,26,20,13,3,9,1,22,19,5,2,6,23,10,14,4,27,21,33,8,37,12,39,25,40,31,38,34,35,28,29,41,42,43,15,16,46,44,45,47,48/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25;s26;s27;s28s31;s29;s30s32;s33;s35;s37;s38s39;;;s41s42;d15;d16;s41;s15s42;s16s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;6.6244,17.2583,0;5.7583,17.7583,0;.5,-2.5981,0;-1.5,4.3301,0;6.6244,15.2583,0;4.0263,16.7583,0;0,-3.4641,0;-1,5.1962,0;7.4904,14.7583,0;3.1603,17.2583,0;-3.5,9.5263,0;-4.634,12.7583,0;-2,-3.4641,0;7.4904,9.7583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;6.6244,16.2583,0;4.8923,17.2583,0;-1,-3.4641,0;-1.5,6.0622,0;7.4904,13.7583,0;2.2942,16.7583,0;-3,8.6603,0;-3.7679,13.2583,0;7.4904,10.7583,0;-2,6.9282,0;7.4904,12.7583,0;1.4282,16.2583,0;-2.5,7.7942,0;-2.9019,13.7583,0;7.4904,11.7583,0;.5622,15.7583,0;-2.0359,14.2583,0;-.3038,15.2583,0;-1.1699,14.7583,0;-6,12.1244,0;-5,10.3923,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,13.2583,0;-6.5,12.9904,0;-4.5,9.5263,0;-4.634,11.7583,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;7.0574,17.5083,0;5.7583,18.2583,0;1,-2.5981,0;-2,4.3301,0;6.1913,15.0083,0;4.0263,16.2583,0;.25,-3.8971,0;-.5,5.1962,0;7.9234,15.0083,0;3.1603,17.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;6.9904,9.7583,0;7.9904,9.7583,0;7.4904,9.2583,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;6.1244,16.2583,0;7.1244,16.2583,0;5.1423,16.8253,0;4.6423,17.6913,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;6.9904,13.7583,0;7.9904,13.7583,0;2.5442,16.3253,0;2.0442,17.1913,0;-2.567,8.9103,0;-3.433,8.4103,0;-4.0179,13.6913,0;-3.5179,12.8253,0;7.9904,10.7583,0;6.9904,10.7583,0;-2.433,6.6782,0;-1.567,7.1782,0;6.9904,12.7583,0;7.9904,12.7583,0;1.6782,15.8253,0;1.1782,16.6913,0;-2.067,8.0442,0;-2.933,7.5442,0;-3.1519,14.1913,0;-2.6519,13.3253,0;7.9904,11.7583,0;6.9904,11.7583,0;.8122,15.3253,0;.3122,16.1913,0;-2.2859,14.6913,0;-1.7859,13.8253,0;-.0538,14.8253,0;-.5538,15.6913,0;-1.4199,15.1913,0;-.9199,14.3253,0;-6.433,11.8744,0;-5.567,12.3744,0;-4.567,10.6423,0;-5.433,10.1423,0;-5.933,11.0083,0;-7,12.9904,0;
Duplicates	ChEBI178504
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178504.sdf