CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34131_s0 (10697)

Formula C₂₀H₃₄O₅

MW 354.49

InChIKey YCFPVUKKIWMCJK-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 9

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 2.35

logP 3.3531

PSA 97.99

MR 102.089

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.85104

PM7_Total_Energy_ev -4392.5507

PM7_Electronic_Energy_ev -36738.02671

PM7_Dipole_Debye 4.80502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev 0.417

PM7_COSMO_Area_square_ang 393.49

PM7_COSMO_Volue_cubic_ang 487.88

PM7_Electron_Affinity_ev -0.417

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 10.379

PM7_Global_Hardness_ev 5.1895

PM7_Global_Softness_ev 0.19269679159841988

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -1.297375

PM7_Electrophilicity_ev 2.194503926197129

OPENEYE_Name (5~{Z},8~{Z},11~{S},12~{E},14~{S},15~{R})-11,14,15-trihydroxyicosa-5,8,12-trienoic acid

SMILES C(=CCCCC(=O)O)CC=CCC(C=CC(C(CCCCC)O)O)O

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

InChI 1/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+/t17-,18+,19-/m0/s1

AuxInfo 1/1/N:8,13,15,1,9,3,2,10,16,4,14,11,17,12,5,6,18,20,19,7,23,25,24,21,22/E:(24,25)/F:8,13,15,1,9,3,2,10,16,4,14,11,17,12,5,6,18,20,19,7,23,25,24,22,21/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3;s4;s7;s8;s10s12;s13;s15;s16;s5s11;s6;s17s19;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-3.5,4.3301,0;-4.5,4.3301,0;1.5,-4.3301,0;-8,10.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;1,-3.4641,0;-7.5,9.5263,0;.5,-2.5981,0;-7,8.6603,0;-6.5,7.7942,0;-6,6.9282,0;-3,3.4641,0;-5,5.1962,0;-5.5,6.0622,0;1,-5.1962,0;2.5,-4.3301,0;-3.866,2.9641,0;-5.866,4.6962,0;-4.634,6.5622,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-3.25,4.7631,0;-4.75,3.8971,0;-8.433,10.1423,0;-7.567,10.6423,0;-8.25,10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;-7.067,9.7763,0;-7.933,9.2763,0;.933,-2.3481,0;.067,-2.8481,0;-6.567,8.9103,0;-7.433,8.4103,0;-6.067,8.0442,0;-6.933,7.5442,0;-5.567,7.1782,0;-6.433,6.6782,0;-2.567,3.7141,0;-4.567,5.4462,0;-5.933,5.8122,0;2.75,-4.7631,0;-3.866,2.4641,0;-5.866,4.1962,0;-4.634,7.0622,0;

Duplicates ChEBI34131_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34131_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34131_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34131_s0.sdf

Formula	C₂₀H₃₄O₅
MW	354.49
InChIKey	YCFPVUKKIWMCJK-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	9
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	2.35
logP	3.3531
PSA	97.99
MR	102.089
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.85104
PM7_Total_Energy_ev	-4392.5507
PM7_Electronic_Energy_ev	-36738.02671
PM7_Dipole_Debye	4.80502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	0.417
PM7_COSMO_Area_square_ang	393.49
PM7_COSMO_Volue_cubic_ang	487.88
PM7_Electron_Affinity_ev	-0.417
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	10.379
PM7_Global_Hardness_ev	5.1895
PM7_Global_Softness_ev	0.19269679159841988
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-1.297375
PM7_Electrophilicity_ev	2.194503926197129
OPENEYE_Name	(5~{Z},8~{Z},11~{S},12~{E},14~{S},15~{R})-11,14,15-trihydroxyicosa-5,8,12-trienoic acid
SMILES	C(=CCCCC(=O)O)CC=CCC(C=CC(C(CCCCC)O)O)O
Canonical_SMILES	CCCCC[C@H]([C@H](/C=C/[C@H](C/C=CC/C=CCCCC(=O)O)O)O)O
InChI	1/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+/t17-,18+,19-/m0/s1
AuxInfo	1/1/N:8,13,15,1,9,3,2,10,16,4,14,11,17,12,5,6,18,20,19,7,23,25,24,21,22/E:(24,25)/F:8,13,15,1,9,3,2,10,16,4,14,11,17,12,5,6,18,20,19,7,23,25,24,22,21/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3;s4;s7;s8;s10s12;s13;s15;s16;s5s11;s6;s17s19;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-3.5,4.3301,0;-4.5,4.3301,0;1.5,-4.3301,0;-8,10.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;1,-3.4641,0;-7.5,9.5263,0;.5,-2.5981,0;-7,8.6603,0;-6.5,7.7942,0;-6,6.9282,0;-3,3.4641,0;-5,5.1962,0;-5.5,6.0622,0;1,-5.1962,0;2.5,-4.3301,0;-3.866,2.9641,0;-5.866,4.6962,0;-4.634,6.5622,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-3.25,4.7631,0;-4.75,3.8971,0;-8.433,10.1423,0;-7.567,10.6423,0;-8.25,10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;-7.067,9.7763,0;-7.933,9.2763,0;.933,-2.3481,0;.067,-2.8481,0;-6.567,8.9103,0;-7.433,8.4103,0;-6.067,8.0442,0;-6.933,7.5442,0;-5.567,7.1782,0;-6.433,6.6782,0;-2.567,3.7141,0;-4.567,5.4462,0;-5.933,5.8122,0;2.75,-4.7631,0;-3.866,2.4641,0;-5.866,4.1962,0;-4.634,7.0622,0;
Duplicates	ChEBI34131_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34131_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34131_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34131_s0.sdf