CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178423 (94556)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey BLLMMBHMNLHLIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 39

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 13.19

logP 12.9533

PSA 72.83

MR 219.317

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.39502

PM7_Total_Energy_ev -8030.86442

PM7_Electronic_Energy_ev -110925.13278

PM7_Dipole_Debye 2.55766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.506

PM7_LUMO_Energy_ev 0.812

PM7_COSMO_Area_square_ang 641.22

PM7_COSMO_Volue_cubic_ang 1061.03

PM7_Electron_Affinity_ev -0.812

PM7_Ionization_Energy_ev 9.506

PM7_Energy_Gap_ev 10.318

PM7_Global_Hardness_ev 5.159

PM7_Global_Softness_ev 0.1938360147315371

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.28975

PM7_Electrophilicity_ev 1.8314023066485754

OPENEYE_Name [(2~{S})-2-hydroxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

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

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

InChI 1/C45H76O5/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/h11-14,17-20,25,27,31,33,43,46H,3-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3

InChI_3D 1S/C45H76O5/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/h11-14,17-20,25,27,31,33,43,46H,3-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,27-25-,33-31-/t43-/m1/s1

AuxInfo 1/0/N:16,15,28,27,35,34,31,30,23,22,11,10,7,6,20,19,8,4,12,2,24,32,17,36,1,38,3,40,18,42,5,41,9,39,21,37,29,33,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s25;s22;s23;s24;s26;s27s30;s28s31;s32;s33;s36;s37;s38;s39;s40s41;;;s43s44;d13;d14;s45;s13s43;s14s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;.5,-2.5981,0;1.5,2.5981,0;-23.5,-2.5981,0;-21.5,-2.5981,0;0,-3.4641,0;2,3.4641,0;-24,-3.4641,0;-21,-1.7321,0;-4,-3.4641,0;-9,-1.7321,0;7,3.4641,0;-29,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-22.5,-2.5981,0;-1,-3.4641,0;3,3.4641,0;-25,-3.4641,0;-20,-1.7321,0;-3,-3.4641,0;-10,-1.7321,0;6,3.4641,0;-28,-3.4641,0;-2,-3.4641,0;4,3.4641,0;-26,-3.4641,0;-19,-1.7321,0;-11,-1.7321,0;5,3.4641,0;-27,-3.4641,0;-18,-1.7321,0;-12,-1.7321,0;-17,-1.7321,0;-13,-1.7321,0;-16,-1.7321,0;-14,-1.7321,0;-15,-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;1,-2.5981,0;1.75,2.1651,0;-23.75,-2.1651,0;-21.25,-3.0311,0;.25,-3.8971,0;1.75,3.8971,0;-23.75,-3.8971,0;-21.25,-1.299,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-29,-2.9641,0;-29,-3.9641,0;-29.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;-25,-2.9641,0;-25,-3.9641,0;-20,-2.2321,0;-20,-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;-28,-3.9641,0;-28,-2.9641,0;-2,-2.9641,0;-2,-3.9641,0;4,2.9641,0;4,3.9641,0;-26,-2.9641,0;-26,-3.9641,0;-19,-2.2321,0;-19,-1.2321,0;-11,-1.2321,0;-11,-2.2321,0;5,3.9641,0;5,2.9641,0;-27,-3.9641,0;-27,-2.9641,0;-18,-2.2321,0;-18,-1.2321,0;-12,-1.2321,0;-12,-2.2321,0;-17,-2.2321,0;-17,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-14,-1.2321,0;-14,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-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 ChEBI178423

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178423.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	BLLMMBHMNLHLIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	39
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	13.19
logP	12.9533
PSA	72.83
MR	219.317
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.39502
PM7_Total_Energy_ev	-8030.86442
PM7_Electronic_Energy_ev	-110925.13278
PM7_Dipole_Debye	2.55766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.506
PM7_LUMO_Energy_ev	0.812
PM7_COSMO_Area_square_ang	641.22
PM7_COSMO_Volue_cubic_ang	1061.03
PM7_Electron_Affinity_ev	-0.812
PM7_Ionization_Energy_ev	9.506
PM7_Energy_Gap_ev	10.318
PM7_Global_Hardness_ev	5.159
PM7_Global_Softness_ev	0.1938360147315371
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.28975
PM7_Electrophilicity_ev	1.8314023066485754
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)O
InChI	1/C45H76O5/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/h11-14,17-20,25,27,31,33,43,46H,3-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3
InChI_3D	1S/C45H76O5/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/h11-14,17-20,25,27,31,33,43,46H,3-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,27-25-,33-31-/t43-/m1/s1
AuxInfo	1/0/N:16,15,28,27,35,34,31,30,23,22,11,10,7,6,20,19,8,4,12,2,24,32,17,36,1,38,3,40,18,42,5,41,9,39,21,37,29,33,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s25;s22;s23;s24;s26;s27s30;s28s31;s32;s33;s36;s37;s38;s39;s40s41;;;s43s44;d13;d14;s45;s13s43;s14s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;.5,-2.5981,0;1.5,2.5981,0;-23.5,-2.5981,0;-21.5,-2.5981,0;0,-3.4641,0;2,3.4641,0;-24,-3.4641,0;-21,-1.7321,0;-4,-3.4641,0;-9,-1.7321,0;7,3.4641,0;-29,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-22.5,-2.5981,0;-1,-3.4641,0;3,3.4641,0;-25,-3.4641,0;-20,-1.7321,0;-3,-3.4641,0;-10,-1.7321,0;6,3.4641,0;-28,-3.4641,0;-2,-3.4641,0;4,3.4641,0;-26,-3.4641,0;-19,-1.7321,0;-11,-1.7321,0;5,3.4641,0;-27,-3.4641,0;-18,-1.7321,0;-12,-1.7321,0;-17,-1.7321,0;-13,-1.7321,0;-16,-1.7321,0;-14,-1.7321,0;-15,-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;1,-2.5981,0;1.75,2.1651,0;-23.75,-2.1651,0;-21.25,-3.0311,0;.25,-3.8971,0;1.75,3.8971,0;-23.75,-3.8971,0;-21.25,-1.299,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-29,-2.9641,0;-29,-3.9641,0;-29.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;-25,-2.9641,0;-25,-3.9641,0;-20,-2.2321,0;-20,-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;-28,-3.9641,0;-28,-2.9641,0;-2,-2.9641,0;-2,-3.9641,0;4,2.9641,0;4,3.9641,0;-26,-2.9641,0;-26,-3.9641,0;-19,-2.2321,0;-19,-1.2321,0;-11,-1.2321,0;-11,-2.2321,0;5,3.9641,0;5,2.9641,0;-27,-3.9641,0;-27,-2.9641,0;-18,-2.2321,0;-18,-1.2321,0;-12,-1.2321,0;-12,-2.2321,0;-17,-2.2321,0;-17,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-14,-1.2321,0;-14,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-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	ChEBI178423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178423.sdf