CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178494 (94627)

Formula C₄₃H₇₀O₅

MW 667.02

InChIKey AVONIIGCRNKFJE-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 -252.31722

PM7_Total_Energy_ev -7703.15968

PM7_Electronic_Energy_ev -100840.881

PM7_Dipole_Debye 2.06198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev 0.834

PM7_COSMO_Area_square_ang 643.15

PM7_COSMO_Volue_cubic_ang 1004.87

PM7_Electron_Affinity_ev -0.834

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 10.305

PM7_Global_Hardness_ev 5.1525

PM7_Global_Softness_ev 0.19408054342552158

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.288125

PM7_Electrophilicity_ev 1.809746943231441

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

SMILES C(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)O)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)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/h11-14,17-20,23-26,29,31,41,44H,3-10,15-16,21-22,27-28,30,32-40H2,1-2H3

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/h11-14,17-20,23-26,29,31,41,44H,3-10,15-16,21-22,27-28,30,32-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-/m0/s1

AuxInfo 1/0/N:17,18,30,31,37,38,33,34,25,26,12,13,8,9,21,22,4,5,2,6,19,23,1,10,3,14,20,27,7,35,11,39,24,40,32,36,28,29,41,42,43,15,16,46,44,45,47,48/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s28;s25;s26;s27;s29;s30s33;s31s34;s35;s36s39;;;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;-19,-3.4641,0;-18.5,-2.5981,0;.5,-2.5981,0;1.5,2.5981,0;-21,-3.4641,0;-16.5,-2.5981,0;0,-3.4641,0;2,3.4641,0;-21.5,-4.3301,0;-16,-1.7321,0;-4,-3.4641,0;-9,-1.7321,0;7,3.4641,0;-26.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-20,-3.4641,0;-17.5,-2.5981,0;-1,-3.4641,0;3,3.4641,0;-22.5,-4.3301,0;-15,-1.7321,0;-3,-3.4641,0;-10,-1.7321,0;6,3.4641,0;-25.5,-4.3301,0;-2,-3.4641,0;4,3.4641,0;-23.5,-4.3301,0;-14,-1.7321,0;-11,-1.7321,0;5,3.4641,0;-24.5,-4.3301,0;-13,-1.7321,0;-12,-1.7321,0;-5.5,-2.5981,0;-7.5,-2.5981,0;-6.5,-2.5981,0;-4.5,-4.3301,0;-8.5,-.866,0;-6.5,-1.5981,0;-4.5,-2.5981,0;-8.5,-2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-18.75,-3.8971,0;-18.75,-2.1651,0;1,-2.5981,0;1.75,2.1651,0;-21.25,-3.0311,0;-16.25,-3.0311,0;.25,-3.8971,0;1.75,3.8971,0;-21.25,-4.7631,0;-16.25,-1.299,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-26.5,-3.8301,0;-26.5,-4.8301,0;-27,-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;-20,-2.9641,0;-20,-3.9641,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;-22.5,-3.8301,0;-22.5,-4.8301,0;-15,-2.2321,0;-15,-1.2321,0;-3,-3.9641,0;-3,-2.9641,0;-10,-1.2321,0;-10,-2.2321,0;6,3.9641,0;6,2.9641,0;-25.5,-4.8301,0;-25.5,-3.8301,0;-2,-2.9641,0;-2,-3.9641,0;4,2.9641,0;4,3.9641,0;-23.5,-3.8301,0;-23.5,-4.8301,0;-14,-2.2321,0;-14,-1.2321,0;-11,-1.2321,0;-11,-2.2321,0;5,3.9641,0;5,2.9641,0;-24.5,-4.8301,0;-24.5,-3.8301,0;-13,-2.2321,0;-13,-1.2321,0;-12,-1.2321,0;-12,-2.2321,0;-5.5,-3.0981,0;-5.5,-2.0981,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-6.5,-3.0981,0;-6.067,-1.3481,0;

Duplicates ChEBI178494

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178494.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178494.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178494.sdf

Formula	C₄₃H₇₀O₅
MW	667.02
InChIKey	AVONIIGCRNKFJE-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	-252.31722
PM7_Total_Energy_ev	-7703.15968
PM7_Electronic_Energy_ev	-100840.881
PM7_Dipole_Debye	2.06198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	0.834
PM7_COSMO_Area_square_ang	643.15
PM7_COSMO_Volue_cubic_ang	1004.87
PM7_Electron_Affinity_ev	-0.834
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	10.305
PM7_Global_Hardness_ev	5.1525
PM7_Global_Softness_ev	0.19408054342552158
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.288125
PM7_Electrophilicity_ev	1.809746943231441
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILES	C(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)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/h11-14,17-20,23-26,29,31,41,44H,3-10,15-16,21-22,27-28,30,32-40H2,1-2H3
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/h11-14,17-20,23-26,29,31,41,44H,3-10,15-16,21-22,27-28,30,32-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-/m0/s1
AuxInfo	1/0/N:17,18,30,31,37,38,33,34,25,26,12,13,8,9,21,22,4,5,2,6,19,23,1,10,3,14,20,27,7,35,11,39,24,40,32,36,28,29,41,42,43,15,16,46,44,45,47,48/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s28;s25;s26;s27;s29;s30s33;s31s34;s35;s36s39;;;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;-19,-3.4641,0;-18.5,-2.5981,0;.5,-2.5981,0;1.5,2.5981,0;-21,-3.4641,0;-16.5,-2.5981,0;0,-3.4641,0;2,3.4641,0;-21.5,-4.3301,0;-16,-1.7321,0;-4,-3.4641,0;-9,-1.7321,0;7,3.4641,0;-26.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-20,-3.4641,0;-17.5,-2.5981,0;-1,-3.4641,0;3,3.4641,0;-22.5,-4.3301,0;-15,-1.7321,0;-3,-3.4641,0;-10,-1.7321,0;6,3.4641,0;-25.5,-4.3301,0;-2,-3.4641,0;4,3.4641,0;-23.5,-4.3301,0;-14,-1.7321,0;-11,-1.7321,0;5,3.4641,0;-24.5,-4.3301,0;-13,-1.7321,0;-12,-1.7321,0;-5.5,-2.5981,0;-7.5,-2.5981,0;-6.5,-2.5981,0;-4.5,-4.3301,0;-8.5,-.866,0;-6.5,-1.5981,0;-4.5,-2.5981,0;-8.5,-2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-18.75,-3.8971,0;-18.75,-2.1651,0;1,-2.5981,0;1.75,2.1651,0;-21.25,-3.0311,0;-16.25,-3.0311,0;.25,-3.8971,0;1.75,3.8971,0;-21.25,-4.7631,0;-16.25,-1.299,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-26.5,-3.8301,0;-26.5,-4.8301,0;-27,-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;-20,-2.9641,0;-20,-3.9641,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;-22.5,-3.8301,0;-22.5,-4.8301,0;-15,-2.2321,0;-15,-1.2321,0;-3,-3.9641,0;-3,-2.9641,0;-10,-1.2321,0;-10,-2.2321,0;6,3.9641,0;6,2.9641,0;-25.5,-4.8301,0;-25.5,-3.8301,0;-2,-2.9641,0;-2,-3.9641,0;4,2.9641,0;4,3.9641,0;-23.5,-3.8301,0;-23.5,-4.8301,0;-14,-2.2321,0;-14,-1.2321,0;-11,-1.2321,0;-11,-2.2321,0;5,3.9641,0;5,2.9641,0;-24.5,-4.8301,0;-24.5,-3.8301,0;-13,-2.2321,0;-13,-1.2321,0;-12,-1.2321,0;-12,-2.2321,0;-5.5,-3.0981,0;-5.5,-2.0981,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-6.5,-3.0981,0;-6.067,-1.3481,0;
Duplicates	ChEBI178494
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178494.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178494.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178494.sdf