CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178490 (94623)

Formula C₄₃H₇₀O₅

MW 667.02

InChIKey YXMWZICHGUQHKE-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 19

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 -243.99843

PM7_Total_Energy_ev -7703.05881

PM7_Electronic_Energy_ev -97365.43258

PM7_Dipole_Debye 1.51436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev 0.879

PM7_COSMO_Area_square_ang 682.51

PM7_COSMO_Volue_cubic_ang 999.34

PM7_Electron_Affinity_ev -0.879

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 10.387

PM7_Global_Hardness_ev 5.1935

PM7_Global_Softness_ev 0.1925483777799172

PM7_Chemical_Potential_ev -4.3145

PM7_Electronigativity_ev 4.3145

PM7_Back_Donation_Energy_ev -1.298375

PM7_Electrophilicity_ev 1.7921353855781266

OPENEYE_Name [(2~{S})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)O

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

InChI 1/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,30,32,41,44H,3-4,6,8-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3

InChI_3D 1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,30,32,41,44H,3-4,6,8-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,32-30-/t41-/m0/s1

AuxInfo 1/0/N:17,18,24,30,11,35,7,39,20,40,3,37,1,33,19,27,2,14,4,10,21,23,9,6,13,5,26,22,32,8,36,12,38,25,34,31,29,28,42,41,43,16,15,46,45,44,48,47/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25s28;s26;s27;s29;s30;s32;s33;s34s36;s35;s37s39;;;s41s42;d15;d16;s43;s15s41;s16s42;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;20.5,2.5981,0;21,3.4641,0;.5,-2.5981,0;18.5,2.5981,0;1.5,2.5981,0;23,3.4641,0;0,-3.4641,0;18,1.7321,0;2,3.4641,0;23.5,4.3301,0;14,1.7321,0;9,3.4641,0;-2,-3.4641,0;31.5,4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;19.5,2.5981,0;22,3.4641,0;-1,-3.4641,0;17,1.7321,0;3,3.4641,0;24.5,4.3301,0;15,1.7321,0;8,3.4641,0;30.5,4.3301,0;16,1.7321,0;4,3.4641,0;25.5,4.3301,0;7,3.4641,0;29.5,4.3301,0;5,3.4641,0;26.5,4.3301,0;6,3.4641,0;28.5,4.3301,0;27.5,4.3301,0;12.5,2.5981,0;10.5,2.5981,0;11.5,2.5981,0;13.5,.866,0;9.5,4.3301,0;11.5,3.5981,0;13.5,2.5981,0;9.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;20.75,2.1651,0;20.75,3.8971,0;1,-2.5981,0;18.25,3.0311,0;1.75,2.1651,0;23.25,3.0311,0;.25,-3.8971,0;18.25,1.299,0;1.75,3.8971,0;23.25,4.7631,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;31.5,3.8301,0;31.5,4.8301,0;32,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;19.5,3.0981,0;19.5,2.0981,0;22,2.9641,0;22,3.9641,0;-1,-2.9641,0;-1,-3.9641,0;17,2.2321,0;17,1.2321,0;3,2.9641,0;3,3.9641,0;24.5,3.8301,0;24.5,4.8301,0;15,1.2321,0;15,2.2321,0;8,3.9641,0;8,2.9641,0;30.5,4.8301,0;30.5,3.8301,0;16,2.2321,0;16,1.2321,0;4,2.9641,0;4,3.9641,0;25.5,3.8301,0;25.5,4.8301,0;7,3.9641,0;7,2.9641,0;29.5,4.8301,0;29.5,3.8301,0;5,2.9641,0;5,3.9641,0;26.5,3.8301,0;26.5,4.8301,0;6,3.9641,0;6,2.9641,0;28.5,4.8301,0;28.5,3.8301,0;27.5,3.8301,0;27.5,4.8301,0;12.5,2.0981,0;12.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;11.5,2.0981,0;11.933,3.8481,0;

Duplicates ChEBI178490

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178490.sdf

Formula	C₄₃H₇₀O₅
MW	667.02
InChIKey	YXMWZICHGUQHKE-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	19
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	-243.99843
PM7_Total_Energy_ev	-7703.05881
PM7_Electronic_Energy_ev	-97365.43258
PM7_Dipole_Debye	1.51436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	0.879
PM7_COSMO_Area_square_ang	682.51
PM7_COSMO_Volue_cubic_ang	999.34
PM7_Electron_Affinity_ev	-0.879
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	10.387
PM7_Global_Hardness_ev	5.1935
PM7_Global_Softness_ev	0.1925483777799172
PM7_Chemical_Potential_ev	-4.3145
PM7_Electronigativity_ev	4.3145
PM7_Back_Donation_Energy_ev	-1.298375
PM7_Electrophilicity_ev	1.7921353855781266
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)O
InChI	1/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,30,32,41,44H,3-4,6,8-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3
InChI_3D	1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,30,32,41,44H,3-4,6,8-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,32-30-/t41-/m0/s1
AuxInfo	1/0/N:17,18,24,30,11,35,7,39,20,40,3,37,1,33,19,27,2,14,4,10,21,23,9,6,13,5,26,22,32,8,36,12,38,25,34,31,29,28,42,41,43,16,15,46,45,44,48,47/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25s28;s26;s27;s29;s30;s32;s33;s34s36;s35;s37s39;;;s41s42;d15;d16;s43;s15s41;s16s42;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;20.5,2.5981,0;21,3.4641,0;.5,-2.5981,0;18.5,2.5981,0;1.5,2.5981,0;23,3.4641,0;0,-3.4641,0;18,1.7321,0;2,3.4641,0;23.5,4.3301,0;14,1.7321,0;9,3.4641,0;-2,-3.4641,0;31.5,4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;19.5,2.5981,0;22,3.4641,0;-1,-3.4641,0;17,1.7321,0;3,3.4641,0;24.5,4.3301,0;15,1.7321,0;8,3.4641,0;30.5,4.3301,0;16,1.7321,0;4,3.4641,0;25.5,4.3301,0;7,3.4641,0;29.5,4.3301,0;5,3.4641,0;26.5,4.3301,0;6,3.4641,0;28.5,4.3301,0;27.5,4.3301,0;12.5,2.5981,0;10.5,2.5981,0;11.5,2.5981,0;13.5,.866,0;9.5,4.3301,0;11.5,3.5981,0;13.5,2.5981,0;9.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;20.75,2.1651,0;20.75,3.8971,0;1,-2.5981,0;18.25,3.0311,0;1.75,2.1651,0;23.25,3.0311,0;.25,-3.8971,0;18.25,1.299,0;1.75,3.8971,0;23.25,4.7631,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;31.5,3.8301,0;31.5,4.8301,0;32,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;19.5,3.0981,0;19.5,2.0981,0;22,2.9641,0;22,3.9641,0;-1,-2.9641,0;-1,-3.9641,0;17,2.2321,0;17,1.2321,0;3,2.9641,0;3,3.9641,0;24.5,3.8301,0;24.5,4.8301,0;15,1.2321,0;15,2.2321,0;8,3.9641,0;8,2.9641,0;30.5,4.8301,0;30.5,3.8301,0;16,2.2321,0;16,1.2321,0;4,2.9641,0;4,3.9641,0;25.5,3.8301,0;25.5,4.8301,0;7,3.9641,0;7,2.9641,0;29.5,4.8301,0;29.5,3.8301,0;5,2.9641,0;5,3.9641,0;26.5,3.8301,0;26.5,4.8301,0;6,3.9641,0;6,2.9641,0;28.5,4.8301,0;28.5,3.8301,0;27.5,3.8301,0;27.5,4.8301,0;12.5,2.0981,0;12.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;11.5,2.0981,0;11.933,3.8481,0;
Duplicates	ChEBI178490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178490.sdf