CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186957 (101426)

Formula C₄₁H₆₆O₅

MW 638.97

InChIKey LNULHVHEFBREGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 34

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 10.56

logP 11.1689

PSA 72.83

MR 199.615

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.94238

PM7_Total_Energy_ev -7403.12713

PM7_Electronic_Energy_ev -94599.17444

PM7_Dipole_Debye 3.95866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev 0.827

PM7_COSMO_Area_square_ang 626.08

PM7_COSMO_Volue_cubic_ang 964.45

PM7_Electron_Affinity_ev -0.827

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 10.267

PM7_Global_Hardness_ev 5.1335

PM7_Global_Softness_ev 0.19479887016655303

PM7_Chemical_Potential_ev -4.3065

PM7_Electronigativity_ev 4.3065

PM7_Back_Donation_Energy_ev -1.283375

PM7_Electrophilicity_ev 1.8063642982370702

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

SMILES C(=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC=CCCCCC

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

InChI 1/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,28,30,39,42H,3-5,7,9-10,15-16,20,23,25-27,29,31-38H2,1-2H3

InChI_3D 1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,28,30,39,42H,3-5,7,9-10,15-16,20,23,25-27,29,31-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1

AuxInfo 1/0/N:18,17,30,24,35,11,32,7,26,20,13,5,9,6,22,23,4,10,2,19,14,1,27,3,33,21,36,8,38,12,37,25,34,31,28,29,39,40,41,15,16,44,42,43,45,46/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s5s7;s3s8;s4s9;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26;s27;s28;s30s32;s33;s34;s36s37;;;s39s40;d15;d16;s39;s15s40;s16s41;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;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-9.366,12.634,0;-8.5,12.134,0;-9.366,14.634,0;-2.5,-.866,0;1.5,2.5981,0;-8.5,10.134,0;-10.2321,15.134,0;-3,-1.7321,0;2,3.4641,0;-7.634,9.634,0;-7.634,1.634,0;-7,-1.7321,0;-10.2321,17.134,0;7,3.4641,0;-.5,.866,0;-9.366,13.634,0;-1.5,-.866,0;.5,2.5981,0;-8.5,11.134,0;-10.2321,16.134,0;-4,-1.7321,0;3,3.4641,0;-7.634,8.634,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-5,-1.7321,0;4,3.4641,0;-7.634,7.634,0;-7.634,3.634,0;5,3.4641,0;-7.634,6.634,0;-7.634,4.634,0;-7.634,5.634,0;-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;-9.799,12.384,0;-8.067,12.384,0;-8.933,14.884,0;-2.75,-.433,0;1.75,2.1651,0;-8.933,9.884,0;-10.6651,14.884,0;-2.75,-2.1651,0;1.75,3.8971,0;-7.201,9.884,0;-9.7321,17.134,0;-10.7321,17.134,0;-10.2321,17.634,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-8.866,13.634,0;-9.866,13.634,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-9,11.134,0;-8,11.134,0;-9.7321,16.134,0;-10.7321,16.134,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8.134,8.634,0;-7.134,8.634,0;-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;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,7.634,0;-7.134,7.634,0;-7.134,3.634,0;-8.134,3.634,0;5,3.9641,0;5,2.9641,0;-8.134,6.634,0;-7.134,6.634,0;-7.134,4.634,0;-8.134,4.634,0;-8.134,5.634,0;-7.134,5.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;-8.933,-3.116,0;

Duplicates ChEBI186957

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186957.sdf

Formula	C₄₁H₆₆O₅
MW	638.97
InChIKey	LNULHVHEFBREGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	34
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	10.56
logP	11.1689
PSA	72.83
MR	199.615
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.94238
PM7_Total_Energy_ev	-7403.12713
PM7_Electronic_Energy_ev	-94599.17444
PM7_Dipole_Debye	3.95866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	0.827
PM7_COSMO_Area_square_ang	626.08
PM7_COSMO_Volue_cubic_ang	964.45
PM7_Electron_Affinity_ev	-0.827
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	10.267
PM7_Global_Hardness_ev	5.1335
PM7_Global_Softness_ev	0.19479887016655303
PM7_Chemical_Potential_ev	-4.3065
PM7_Electronigativity_ev	4.3065
PM7_Back_Donation_Energy_ev	-1.283375
PM7_Electrophilicity_ev	1.8063642982370702
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO
InChI	1/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,28,30,39,42H,3-5,7,9-10,15-16,20,23,25-27,29,31-38H2,1-2H3
InChI_3D	1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,28,30,39,42H,3-5,7,9-10,15-16,20,23,25-27,29,31-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1
AuxInfo	1/0/N:18,17,30,24,35,11,32,7,26,20,13,5,9,6,22,23,4,10,2,19,14,1,27,3,33,21,36,8,38,12,37,25,34,31,28,29,39,40,41,15,16,44,42,43,45,46/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s5s7;s3s8;s4s9;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26;s27;s28;s30s32;s33;s34;s36s37;;;s39s40;d15;d16;s39;s15s40;s16s41;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;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-9.366,12.634,0;-8.5,12.134,0;-9.366,14.634,0;-2.5,-.866,0;1.5,2.5981,0;-8.5,10.134,0;-10.2321,15.134,0;-3,-1.7321,0;2,3.4641,0;-7.634,9.634,0;-7.634,1.634,0;-7,-1.7321,0;-10.2321,17.134,0;7,3.4641,0;-.5,.866,0;-9.366,13.634,0;-1.5,-.866,0;.5,2.5981,0;-8.5,11.134,0;-10.2321,16.134,0;-4,-1.7321,0;3,3.4641,0;-7.634,8.634,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-5,-1.7321,0;4,3.4641,0;-7.634,7.634,0;-7.634,3.634,0;5,3.4641,0;-7.634,6.634,0;-7.634,4.634,0;-7.634,5.634,0;-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;-9.799,12.384,0;-8.067,12.384,0;-8.933,14.884,0;-2.75,-.433,0;1.75,2.1651,0;-8.933,9.884,0;-10.6651,14.884,0;-2.75,-2.1651,0;1.75,3.8971,0;-7.201,9.884,0;-9.7321,17.134,0;-10.7321,17.134,0;-10.2321,17.634,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-8.866,13.634,0;-9.866,13.634,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-9,11.134,0;-8,11.134,0;-9.7321,16.134,0;-10.7321,16.134,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8.134,8.634,0;-7.134,8.634,0;-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;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,7.634,0;-7.134,7.634,0;-7.134,3.634,0;-8.134,3.634,0;5,3.9641,0;5,2.9641,0;-8.134,6.634,0;-7.134,6.634,0;-7.134,4.634,0;-8.134,4.634,0;-8.134,5.634,0;-7.134,5.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;-8.933,-3.116,0;
Duplicates	ChEBI186957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186957.sdf