CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188202 (102559)

Formula C₃₆H₆₂O₅

MW 574.88

InChIKey FWGIBVDRTLDAHU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 102

Rotat_Bonds 32

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 10.46

logP 9.8904

PSA 72.83

MR 177.002

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.33933

PM7_Total_Energy_ev -6736.65039

PM7_Electronic_Energy_ev -80440.39246

PM7_Dipole_Debye 4.96436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev 0.858

PM7_COSMO_Area_square_ang 579.96

PM7_COSMO_Volue_cubic_ang 884.97

PM7_Electron_Affinity_ev -0.858

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 10.239

PM7_Global_Hardness_ev 5.1195

PM7_Global_Softness_ev 0.19533157534915518

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -1.279875

PM7_Electrophilicity_ev 1.7736480369176677

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-tridecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

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

InChI 1/C36H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23,25,34,37H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3

InChI_3D 1S/C36H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23,25,34,37H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3/b13-11-,17-16-,20-19-,25-23-/t34-/m0/s1

AuxInfo 1/0/N:11,12,20,21,25,26,23,28,17,30,8,32,6,33,15,4,2,13,1,3,14,31,5,29,7,27,16,24,22,18,19,34,35,36,9,10,39,37,38,40,41/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s19;s17;s18;s20s23;s21;s24;s26;s27;s28;s29;s30;s31s32;;;s34s35;d9;d10;s34;s9s35;s10s36;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;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;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,0,0;2,3.4641,0;-7.634,-3.366,0;-7,0,0;7,3.4641,0;-7.634,-15.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,0,0;3,3.4641,0;-7.634,-4.366,0;-6,0,0;6,3.4641,0;-7.634,-14.366,0;-5,0,0;4,3.4641,0;-7.634,-5.366,0;5,3.4641,0;-7.634,-13.366,0;-7.634,-6.366,0;-7.634,-12.366,0;-7.634,-7.366,0;-7.634,-11.366,0;-7.634,-8.366,0;-7.634,-10.366,0;-7.634,-9.366,0;-8.5,.134,0;-8.5,-1.866,0;-8.5,-.866,0;-6.7679,-2.866,0;-7.5,.866,0;-8.5,1.134,0;-8.5,-2.866,0;-7.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-1.299,0;1.75,2.1651,0;-2.75,.433,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-7.134,-15.366,0;-8.134,-15.366,0;-7.634,-15.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-.5,0;-4,.5,0;3,2.9641,0;3,3.9641,0;-7.134,-4.366,0;-8.134,-4.366,0;-6,.5,0;-6,-.5,0;6,3.9641,0;6,2.9641,0;-8.134,-14.366,0;-7.134,-14.366,0;-5,-.5,0;-5,.5,0;4,2.9641,0;4,3.9641,0;-7.134,-5.366,0;-8.134,-5.366,0;5,3.9641,0;5,2.9641,0;-8.134,-13.366,0;-7.134,-13.366,0;-7.134,-6.366,0;-8.134,-6.366,0;-8.134,-12.366,0;-7.134,-12.366,0;-7.134,-7.366,0;-8.134,-7.366,0;-8.134,-11.366,0;-7.134,-11.366,0;-7.134,-8.366,0;-8.134,-8.366,0;-8.134,-10.366,0;-7.134,-10.366,0;-7.134,-9.366,0;-8.134,-9.366,0;-9,.134,0;-8,.134,0;-8,-1.866,0;-9,-1.866,0;-9,-.866,0;-8.933,1.384,0;

Duplicates ChEBI188202

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188202.sdf

Formula	C₃₆H₆₂O₅
MW	574.88
InChIKey	FWGIBVDRTLDAHU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	102
Rotat_Bonds	32
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	10.46
logP	9.8904
PSA	72.83
MR	177.002
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.33933
PM7_Total_Energy_ev	-6736.65039
PM7_Electronic_Energy_ev	-80440.39246
PM7_Dipole_Debye	4.96436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	0.858
PM7_COSMO_Area_square_ang	579.96
PM7_COSMO_Volue_cubic_ang	884.97
PM7_Electron_Affinity_ev	-0.858
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	10.239
PM7_Global_Hardness_ev	5.1195
PM7_Global_Softness_ev	0.19533157534915518
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-1.279875
PM7_Electrophilicity_ev	1.7736480369176677
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-tridecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C36H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23,25,34,37H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3
InChI_3D	1S/C36H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23,25,34,37H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3/b13-11-,17-16-,20-19-,25-23-/t34-/m0/s1
AuxInfo	1/0/N:11,12,20,21,25,26,23,28,17,30,8,32,6,33,15,4,2,13,1,3,14,31,5,29,7,27,16,24,22,18,19,34,35,36,9,10,39,37,38,40,41/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s19;s17;s18;s20s23;s21;s24;s26;s27;s28;s29;s30;s31s32;;;s34s35;d9;d10;s34;s9s35;s10s36;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;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;s39;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,0,0;2,3.4641,0;-7.634,-3.366,0;-7,0,0;7,3.4641,0;-7.634,-15.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,0,0;3,3.4641,0;-7.634,-4.366,0;-6,0,0;6,3.4641,0;-7.634,-14.366,0;-5,0,0;4,3.4641,0;-7.634,-5.366,0;5,3.4641,0;-7.634,-13.366,0;-7.634,-6.366,0;-7.634,-12.366,0;-7.634,-7.366,0;-7.634,-11.366,0;-7.634,-8.366,0;-7.634,-10.366,0;-7.634,-9.366,0;-8.5,.134,0;-8.5,-1.866,0;-8.5,-.866,0;-6.7679,-2.866,0;-7.5,.866,0;-8.5,1.134,0;-8.5,-2.866,0;-7.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-1.299,0;1.75,2.1651,0;-2.75,.433,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-7.134,-15.366,0;-8.134,-15.366,0;-7.634,-15.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-.5,0;-4,.5,0;3,2.9641,0;3,3.9641,0;-7.134,-4.366,0;-8.134,-4.366,0;-6,.5,0;-6,-.5,0;6,3.9641,0;6,2.9641,0;-8.134,-14.366,0;-7.134,-14.366,0;-5,-.5,0;-5,.5,0;4,2.9641,0;4,3.9641,0;-7.134,-5.366,0;-8.134,-5.366,0;5,3.9641,0;5,2.9641,0;-8.134,-13.366,0;-7.134,-13.366,0;-7.134,-6.366,0;-8.134,-6.366,0;-8.134,-12.366,0;-7.134,-12.366,0;-7.134,-7.366,0;-8.134,-7.366,0;-8.134,-11.366,0;-7.134,-11.366,0;-7.134,-8.366,0;-8.134,-8.366,0;-8.134,-10.366,0;-7.134,-10.366,0;-7.134,-9.366,0;-8.134,-9.366,0;-9,.134,0;-8,.134,0;-8,-1.866,0;-9,-1.866,0;-9,-.866,0;-8.933,1.384,0;
Duplicates	ChEBI188202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188202.sdf