CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15646 (5051)

Formula C₂₀H₃₂O₅

MW 352.47

InChIKey PTJFJXLGRSTECQ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 19

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.1307

PSA 97.99

MR 101.615

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.19822

PM7_Total_Energy_ev -4364.89212

PM7_Electronic_Energy_ev -34379.24228

PM7_Dipole_Debye 4.66021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 405.95

PM7_COSMO_Volue_cubic_ang 499.2

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.347

PM7_Global_Hardness_ev 4.1735

PM7_Global_Softness_ev 0.23960704444710673

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.043375

PM7_Electrophilicity_ev 2.7413288906193842

OPENEYE_Name (5~{S},6~{Z},8~{E},10~{E},12~{R},14~{Z})-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid

SMILES C(=CC=CC(CCCC(=O)O)O)C=CC(CC=CCCCCCO)O

Canonical_SMILES OCCCCC/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O

InChI 1/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/f/h24H

InChI_3D 1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1

AuxInfo 1/1/N:10,13,7,1,2,15,8,3,4,16,14,11,5,6,17,12,18,19,20,9,23,24,25,21,22/E:(24,25)/F:10,13,7,1,2,15,8,3,4,16,14,11,5,6,17,12,18,19,20,9,23,24,25,22,21/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;s7;s8;s9;s10;s12;s13;s15;s14;s16;s5s11;s6s17;d9;s9;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s25;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-2.5,4.3301,0;-1.5,4.3301,0;2,-6.9282,0;-3,5.1962,0;-1,3.4641,0;1.5,-6.0622,0;-3.5,6.0622,0;1,-5.1962,0;-4,6.9282,0;-4.5,7.7942,0;.5,-4.3301,0;-5,8.6603,0;-.5,2.5981,0;0,-3.4641,0;3,-6.9282,0;1.5,-7.7942,0;-5.5,9.5263,0;.366,3.0981,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-2.75,3.8971,0;-1.25,4.7631,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-5.8122,0;1.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.067,8.0442,0;-4.933,7.5442,0;.933,-4.0801,0;.067,-4.5801,0;-4.567,8.9103,0;-5.433,8.4103,0;-.933,2.3481,0;.433,-3.2141,0;1.75,-8.2272,0;-5.25,9.9593,0;.799,2.8481,0;-1.299,-3.7141,0;

Duplicates ChEBI15646;ChEBI90992

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15646.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15646.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15646.sdf

Formula	C₂₀H₃₂O₅
MW	352.47
InChIKey	PTJFJXLGRSTECQ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	19
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.1307
PSA	97.99
MR	101.615
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.19822
PM7_Total_Energy_ev	-4364.89212
PM7_Electronic_Energy_ev	-34379.24228
PM7_Dipole_Debye	4.66021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	405.95
PM7_COSMO_Volue_cubic_ang	499.2
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.347
PM7_Global_Hardness_ev	4.1735
PM7_Global_Softness_ev	0.23960704444710673
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.043375
PM7_Electrophilicity_ev	2.7413288906193842
OPENEYE_Name	(5~{S},6~{Z},8~{E},10~{E},12~{R},14~{Z})-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid
SMILES	C(=CC=CC(CCCC(=O)O)O)C=CC(CC=CCCCCCO)O
Canonical_SMILES	OCCCCC/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O
InChI	1/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/f/h24H
InChI_3D	1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1
AuxInfo	1/1/N:10,13,7,1,2,15,8,3,4,16,14,11,5,6,17,12,18,19,20,9,23,24,25,21,22/E:(24,25)/F:10,13,7,1,2,15,8,3,4,16,14,11,5,6,17,12,18,19,20,9,23,24,25,22,21/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;s7;s8;s9;s10;s12;s13;s15;s14;s16;s5s11;s6s17;d9;s9;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s25;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-2.5,4.3301,0;-1.5,4.3301,0;2,-6.9282,0;-3,5.1962,0;-1,3.4641,0;1.5,-6.0622,0;-3.5,6.0622,0;1,-5.1962,0;-4,6.9282,0;-4.5,7.7942,0;.5,-4.3301,0;-5,8.6603,0;-.5,2.5981,0;0,-3.4641,0;3,-6.9282,0;1.5,-7.7942,0;-5.5,9.5263,0;.366,3.0981,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-2.75,3.8971,0;-1.25,4.7631,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-5.8122,0;1.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.067,8.0442,0;-4.933,7.5442,0;.933,-4.0801,0;.067,-4.5801,0;-4.567,8.9103,0;-5.433,8.4103,0;-.933,2.3481,0;.433,-3.2141,0;1.75,-8.2272,0;-5.25,9.9593,0;.799,2.8481,0;-1.299,-3.7141,0;
Duplicates	ChEBI15646;ChEBI90992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15646.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15646.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15646.sdf