CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186304_s0 (100848)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey FGNHRTMSQFGXDG-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 3

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 3.45

logP 2.5763

PSA 97.99

MR 100.251

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.50519

PM7_Total_Energy_ev -4336.97135

PM7_Electronic_Energy_ev -30144.07813

PM7_Dipole_Debye 2.66821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 449.38

PM7_COSMO_Volue_cubic_ang 469.63

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.824933556405354

OPENEYE_Name (5~{S},6~{S},7~{E},9~{E},13~{E},15~{S})-5,6,15-trihydroxyicosa-7,9,13-trien-11-ynoic acid

SMILES C(#CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)O)O)O

Canonical_SMILES CCCCC[C@@H](/C=C/C#C/C=C/C=C/[C@@H]([C@H](CCCC(=O)O)O)O)O

InChI 1/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h5,7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h5,7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1

AuxInfo 1/1/N:10,12,14,1,3,2,5,15,4,6,13,16,7,8,17,11,18,19,20,9,23,24,25,21,22/E:(24,25)/F:10,12,14,1,3,2,5,15,4,6,13,16,7,8,17,11,18,19,20,9,23,24,25,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;w3;s5;w4;w6;;;s9;s10;s11;s12;s14;s15;s13;s7s16;s8;s17s19;d9;s9;s18;s19;s20;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;-2.5,-.866,0;2.5,.866,0;-3,-1.7321,0;-9,-1.732,0;-.5,6.0622,0;-8,-1.732,0;0,5.1962,0;-7,-1.732,0;.5,4.3301,0;1,3.4641,0;1.5,2.5981,0;-6,-1.732,0;2,1.7321,0;-4,-1.7321,0;-5,-1.732,0;-9.5,-.866,0;-9.5,-2.5981,0;2.866,2.2321,0;-4,-2.732,0;-5,-.732,0;-1.25,.433,0;2.25,-.433,0;-1.25,-1.299,0;-2.75,-.433,0;3,.866,0;-2.75,-2.1651,0;-.067,6.3122,0;-.933,5.8122,0;-.75,6.4952,0;-8,-1.232,0;-8,-2.232,0;-.433,4.9462,0;.433,5.4462,0;-7,-1.232,0;-7,-2.232,0;.067,4.0801,0;.933,4.5801,0;.567,3.2141,0;1.433,3.7141,0;1.067,2.3481,0;1.933,2.8481,0;-6,-1.232,0;-6,-2.232,0;1.567,1.4821,0;-4,-1.2321,0;-5,-2.232,0;-10,-2.5981,0;3.299,1.9821,0;-3.567,-2.9821,0;-5.433,-.482,0;

Duplicates ChEBI186304_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186304_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186304_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186304_s0.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	FGNHRTMSQFGXDG-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	3
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	3.45
logP	2.5763
PSA	97.99
MR	100.251
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.50519
PM7_Total_Energy_ev	-4336.97135
PM7_Electronic_Energy_ev	-30144.07813
PM7_Dipole_Debye	2.66821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	449.38
PM7_COSMO_Volue_cubic_ang	469.63
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.824933556405354
OPENEYE_Name	(5~{S},6~{S},7~{E},9~{E},13~{E},15~{S})-5,6,15-trihydroxyicosa-7,9,13-trien-11-ynoic acid
SMILES	C(#CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)O)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C#C/C=C/C=C/[C@@H]([C@H](CCCC(=O)O)O)O)O
InChI	1/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h5,7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h5,7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1
AuxInfo	1/1/N:10,12,14,1,3,2,5,15,4,6,13,16,7,8,17,11,18,19,20,9,23,24,25,21,22/E:(24,25)/F:10,12,14,1,3,2,5,15,4,6,13,16,7,8,17,11,18,19,20,9,23,24,25,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;w3;s5;w4;w6;;;s9;s10;s11;s12;s14;s15;s13;s7s16;s8;s17s19;d9;s9;s18;s19;s20;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;-2.5,-.866,0;2.5,.866,0;-3,-1.7321,0;-9,-1.732,0;-.5,6.0622,0;-8,-1.732,0;0,5.1962,0;-7,-1.732,0;.5,4.3301,0;1,3.4641,0;1.5,2.5981,0;-6,-1.732,0;2,1.7321,0;-4,-1.7321,0;-5,-1.732,0;-9.5,-.866,0;-9.5,-2.5981,0;2.866,2.2321,0;-4,-2.732,0;-5,-.732,0;-1.25,.433,0;2.25,-.433,0;-1.25,-1.299,0;-2.75,-.433,0;3,.866,0;-2.75,-2.1651,0;-.067,6.3122,0;-.933,5.8122,0;-.75,6.4952,0;-8,-1.232,0;-8,-2.232,0;-.433,4.9462,0;.433,5.4462,0;-7,-1.232,0;-7,-2.232,0;.067,4.0801,0;.933,4.5801,0;.567,3.2141,0;1.433,3.7141,0;1.067,2.3481,0;1.933,2.8481,0;-6,-1.232,0;-6,-2.232,0;1.567,1.4821,0;-4,-1.2321,0;-5,-2.232,0;-10,-2.5981,0;3.299,1.9821,0;-3.567,-2.9821,0;-5.433,-.482,0;
Duplicates	ChEBI186304_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186304_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186304_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186304_s0.sdf