CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178429 (94562)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey GOFQQJYVBCMMJP-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 -283.9483

PM7_Total_Energy_ev -8030.69255

PM7_Electronic_Energy_ev -106307.05947

PM7_Dipole_Debye 1.87256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev 0.95

PM7_COSMO_Area_square_ang 678.77

PM7_COSMO_Volue_cubic_ang 1075.27

PM7_Electron_Affinity_ev -0.95

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 10.487

PM7_Global_Hardness_ev 5.2435

PM7_Global_Softness_ev 0.19071231047964146

PM7_Chemical_Potential_ev -4.2935

PM7_Electronigativity_ev 4.2935

PM7_Back_Donation_Energy_ev -1.310875

PM7_Electrophilicity_ev 1.7578089301039381

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(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)OC(CO)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)CC=CCC=CCCCCC

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

InChI 1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,32,34,43,46H,3-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3

InChI_3D 1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,32,34,43,46H,3-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t43-/m0/s1

AuxInfo 1/0/N:16,15,28,27,35,34,31,30,23,22,11,10,7,6,20,19,8,4,12,2,24,32,17,36,38,1,40,3,42,18,41,5,39,9,37,21,33,29,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s26;s22;s23;s24;s25;s27s30;s28s31;s32;s33;s36;s37;s38;s39;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;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;-2.5,-.866,0;1.5,2.5981,0;-8.5,16.134,0;-8.5,14.134,0;-3,-1.7321,0;2,3.4641,0;-9.366,16.634,0;-7.634,13.634,0;-7.634,1.634,0;-7,-1.7321,0;7,3.4641,0;-9.366,21.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-8.5,15.134,0;-4,-1.7321,0;3,3.4641,0;-9.366,17.634,0;-7.634,12.634,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-9.366,20.634,0;-5,-1.7321,0;4,3.4641,0;-9.366,18.634,0;-7.634,11.634,0;-7.634,3.634,0;5,3.4641,0;-9.366,19.634,0;-7.634,10.634,0;-7.634,4.634,0;-7.634,9.634,0;-7.634,5.634,0;-7.634,8.634,0;-7.634,6.634,0;-7.634,7.634,0;-8.5,-1.866,0;-8.5,.134,0;-8.5,-.866,0;-6.7679,1.134,0;-7.5,-2.5981,0;-8.5,-2.866,0;-8.5,1.134,0;-7.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-8.067,16.384,0;-8.933,13.884,0;-2.75,-2.1651,0;1.75,3.8971,0;-9.799,16.384,0;-7.201,13.884,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.866,21.634,0;-9.866,21.634,0;-9.366,22.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-9,15.134,0;-8,15.134,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8.866,17.634,0;-9.866,17.634,0;-8.134,12.634,0;-7.134,12.634,0;-7.134,2.634,0;-8.134,2.634,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-9.866,20.634,0;-8.866,20.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.866,18.634,0;-9.866,18.634,0;-8.134,11.634,0;-7.134,11.634,0;-7.134,3.634,0;-8.134,3.634,0;5,3.9641,0;5,2.9641,0;-9.866,19.634,0;-8.866,19.634,0;-8.134,10.634,0;-7.134,10.634,0;-7.134,4.634,0;-8.134,4.634,0;-8.134,9.634,0;-7.134,9.634,0;-7.134,5.634,0;-8.134,5.634,0;-8.134,8.634,0;-7.134,8.634,0;-7.134,6.634,0;-8.134,6.634,0;-8.134,7.634,0;-7.134,7.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;-8.933,-3.116,0;

Duplicates ChEBI178429

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178429.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178429.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178429.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	GOFQQJYVBCMMJP-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	-283.9483
PM7_Total_Energy_ev	-8030.69255
PM7_Electronic_Energy_ev	-106307.05947
PM7_Dipole_Debye	1.87256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	0.95
PM7_COSMO_Area_square_ang	678.77
PM7_COSMO_Volue_cubic_ang	1075.27
PM7_Electron_Affinity_ev	-0.95
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	10.487
PM7_Global_Hardness_ev	5.2435
PM7_Global_Softness_ev	0.19071231047964146
PM7_Chemical_Potential_ev	-4.2935
PM7_Electronigativity_ev	4.2935
PM7_Back_Donation_Energy_ev	-1.310875
PM7_Electrophilicity_ev	1.7578089301039381
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(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)OC(CO)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,32,34,43,46H,3-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3
InChI_3D	1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,32,34,43,46H,3-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t43-/m0/s1
AuxInfo	1/0/N:16,15,28,27,35,34,31,30,23,22,11,10,7,6,20,19,8,4,12,2,24,32,17,36,38,1,40,3,42,18,41,5,39,9,37,21,33,29,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s26;s22;s23;s24;s25;s27s30;s28s31;s32;s33;s36;s37;s38;s39;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;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;-2.5,-.866,0;1.5,2.5981,0;-8.5,16.134,0;-8.5,14.134,0;-3,-1.7321,0;2,3.4641,0;-9.366,16.634,0;-7.634,13.634,0;-7.634,1.634,0;-7,-1.7321,0;7,3.4641,0;-9.366,21.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-8.5,15.134,0;-4,-1.7321,0;3,3.4641,0;-9.366,17.634,0;-7.634,12.634,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-9.366,20.634,0;-5,-1.7321,0;4,3.4641,0;-9.366,18.634,0;-7.634,11.634,0;-7.634,3.634,0;5,3.4641,0;-9.366,19.634,0;-7.634,10.634,0;-7.634,4.634,0;-7.634,9.634,0;-7.634,5.634,0;-7.634,8.634,0;-7.634,6.634,0;-7.634,7.634,0;-8.5,-1.866,0;-8.5,.134,0;-8.5,-.866,0;-6.7679,1.134,0;-7.5,-2.5981,0;-8.5,-2.866,0;-8.5,1.134,0;-7.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-8.067,16.384,0;-8.933,13.884,0;-2.75,-2.1651,0;1.75,3.8971,0;-9.799,16.384,0;-7.201,13.884,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.866,21.634,0;-9.866,21.634,0;-9.366,22.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-9,15.134,0;-8,15.134,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8.866,17.634,0;-9.866,17.634,0;-8.134,12.634,0;-7.134,12.634,0;-7.134,2.634,0;-8.134,2.634,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-9.866,20.634,0;-8.866,20.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.866,18.634,0;-9.866,18.634,0;-8.134,11.634,0;-7.134,11.634,0;-7.134,3.634,0;-8.134,3.634,0;5,3.9641,0;5,2.9641,0;-9.866,19.634,0;-8.866,19.634,0;-8.134,10.634,0;-7.134,10.634,0;-7.134,4.634,0;-8.134,4.634,0;-8.134,9.634,0;-7.134,9.634,0;-7.134,5.634,0;-8.134,5.634,0;-8.134,8.634,0;-7.134,8.634,0;-7.134,6.634,0;-8.134,6.634,0;-8.134,7.634,0;-7.134,7.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;-8.933,-3.116,0;
Duplicates	ChEBI178429
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178429.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178429.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178429.sdf