CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15630_s0 (5040)

Formula C₂₀H₃₄O₅

MW 354.49

InChIKey WPLPEZUSILBTGP-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 19

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 1.94

logP 3.3531

PSA 97.99

MR 102.089

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.941

PM7_Total_Energy_ev -4392.4342

PM7_Electronic_Energy_ev -37555.91016

PM7_Dipole_Debye 2.5499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 376.26

PM7_COSMO_Volue_cubic_ang 505.6

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 9.803

PM7_Global_Hardness_ev 4.9015

PM7_Global_Softness_ev 0.20401917780271345

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.225375

PM7_Electrophilicity_ev 2.367469779659288

OPENEYE_Name (5~{Z},8~{R},9~{E},11~{S},12~{R},14~{Z})-8,11,12-trihydroxyicosa-5,9,14-trienoic acid

SMILES C(=CCC(C=CC(C(CC=CCCCCC)O)O)O)CCCC(=O)O

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

InChI 1/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17-,18-,19+/m1/s1

AuxInfo 1/1/N:8,14,17,16,10,2,1,9,3,4,15,11,12,13,5,6,18,20,19,7,23,25,24,21,22/E:(24,25)/F:8,14,17,16,10,2,1,9,3,4,15,11,12,13,5,6,18,20,19,7,23,25,24,22,21/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1;s2;s3;s4;s7;s8;s9s13;s10;s14s16;s5s11;s6;s12s19;d7;s7;s18;s19;s20;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;-8.5,-.866,0;-.5,-.866,0;-8,0,0;-3.5,-.866,0;-4,0,0;-2,3.4641,0;-13.5,-.866,0;-.5,.866,0;-9.5,-.866,0;-1.5,-.866,0;-7,0,0;-1.5,2.5981,0;-12.5,-.866,0;-1,1.7321,0;-10.5,-.866,0;-11.5,-.866,0;-2.5,-.866,0;-5,0,0;-6,0,0;-1.5,4.3301,0;-3,3.4641,0;-2.5,-1.866,0;-5,1,0;-6,-1,0;.5,0,0;-8.25,-1.299,0;-.25,-1.299,0;-8.25,.433,0;-3.75,-1.299,0;-3.75,.433,0;-13.5,-.366,0;-13.5,-1.366,0;-14,-.866,0;-.933,.616,0;-.067,1.116,0;-9.5,-.366,0;-9.5,-1.366,0;-1.5,-.366,0;-1.5,-1.366,0;-7,-.5,0;-7,.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-12.5,-1.366,0;-12.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-10.5,-.366,0;-10.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-2.5,-.366,0;-5,-.5,0;-6,.5,0;-3.25,3.8971,0;-2.933,-2.116,0;-4.567,1.25,0;-6.433,-1.25,0;

Duplicates ChEBI15630_s0;ChEBI36203_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15630_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15630_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15630_s0.sdf

Formula	C₂₀H₃₄O₅
MW	354.49
InChIKey	WPLPEZUSILBTGP-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	19
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	1.94
logP	3.3531
PSA	97.99
MR	102.089
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.941
PM7_Total_Energy_ev	-4392.4342
PM7_Electronic_Energy_ev	-37555.91016
PM7_Dipole_Debye	2.5499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	376.26
PM7_COSMO_Volue_cubic_ang	505.6
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	9.803
PM7_Global_Hardness_ev	4.9015
PM7_Global_Softness_ev	0.20401917780271345
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.225375
PM7_Electrophilicity_ev	2.367469779659288
OPENEYE_Name	(5~{Z},8~{R},9~{E},11~{S},12~{R},14~{Z})-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
SMILES	C(=CCC(C=CC(C(CC=CCCCCC)O)O)O)CCCC(=O)O
Canonical_SMILES	CCCCC/C=CC[C@H]([C@H](/C=C/[C@@H](C/C=CCCCC(=O)O)O)O)O
InChI	1/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17-,18-,19+/m1/s1
AuxInfo	1/1/N:8,14,17,16,10,2,1,9,3,4,15,11,12,13,5,6,18,20,19,7,23,25,24,21,22/E:(24,25)/F:8,14,17,16,10,2,1,9,3,4,15,11,12,13,5,6,18,20,19,7,23,25,24,22,21/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1;s2;s3;s4;s7;s8;s9s13;s10;s14s16;s5s11;s6;s12s19;d7;s7;s18;s19;s20;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;-8.5,-.866,0;-.5,-.866,0;-8,0,0;-3.5,-.866,0;-4,0,0;-2,3.4641,0;-13.5,-.866,0;-.5,.866,0;-9.5,-.866,0;-1.5,-.866,0;-7,0,0;-1.5,2.5981,0;-12.5,-.866,0;-1,1.7321,0;-10.5,-.866,0;-11.5,-.866,0;-2.5,-.866,0;-5,0,0;-6,0,0;-1.5,4.3301,0;-3,3.4641,0;-2.5,-1.866,0;-5,1,0;-6,-1,0;.5,0,0;-8.25,-1.299,0;-.25,-1.299,0;-8.25,.433,0;-3.75,-1.299,0;-3.75,.433,0;-13.5,-.366,0;-13.5,-1.366,0;-14,-.866,0;-.933,.616,0;-.067,1.116,0;-9.5,-.366,0;-9.5,-1.366,0;-1.5,-.366,0;-1.5,-1.366,0;-7,-.5,0;-7,.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-12.5,-1.366,0;-12.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-10.5,-.366,0;-10.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-2.5,-.366,0;-5,-.5,0;-6,.5,0;-3.25,3.8971,0;-2.933,-2.116,0;-4.567,1.25,0;-6.433,-1.25,0;
Duplicates	ChEBI15630_s0;ChEBI36203_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15630_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15630_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15630_s0.sdf