CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35032_s0 (11436)

Formula C₂₀H₃₄O₅

MW 354.49

InChIKey GOHNIXDAQODZKP-MPIMZMORNA-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 2.51

logP 3.3531

PSA 97.99

MR 102.089

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.33378

PM7_Total_Energy_ev -4392.26694

PM7_Electronic_Energy_ev -37348.10064

PM7_Dipole_Debye 4.64166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.929

PM7_LUMO_Energy_ev 0.502

PM7_COSMO_Area_square_ang 377.47

PM7_COSMO_Volue_cubic_ang 496.17

PM7_Electron_Affinity_ev -0.502

PM7_Ionization_Energy_ev 9.929

PM7_Energy_Gap_ev 10.431

PM7_Global_Hardness_ev 5.2155

PM7_Global_Softness_ev 0.19173617102866455

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.303875

PM7_Electrophilicity_ev 2.1299091410219537

OPENEYE_Name (5~{Z},8~{Z},10~{S},11~{S},12~{S},14~{Z})-10,11,12-trihydroxyicosa-5,8,14-trienoic acid

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

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

InChI 1/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18-,20-/m0/s1

AuxInfo 1/1/N:8,14,17,16,11,1,3,4,9,10,5,2,15,12,6,13,19,18,7,20,24,23,21,22,25/E:(23,24)/F:8,14,17,16,11,1,3,4,9,10,5,2,15,12,6,13,19,18,7,20,24,23,22,21,25/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w4;w2;;;s1s2;s3;s4;s5;s7;s8;s10s13;s11;s14s16;s6;s12;s18s19;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;-4,6.9282,0;-3,6.9282,0;-.5,2.5981,0;1.5,-4.3301,0;-6.5,11.2583,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-2.5,6.0622,0;1,-3.4641,0;-6,10.3923,0;.5,-2.5981,0;-5,8.6603,0;-5.5,9.5263,0;-1,3.4641,0;-2,5.1962,0;-1.5,4.3301,0;1,-5.1962,0;2.5,-4.3301,0;-.134,3.9641,0;-2.866,4.6962,0;-2.366,3.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-4.25,6.4952,0;-2.75,7.3612,0;0,2.5981,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.933,5.8122,0;-2.067,6.3122,0;.567,-3.7141,0;1.433,-3.2141,0;-6.433,10.1423,0;-5.567,10.6423,0;.933,-2.3481,0;.067,-2.8481,0;-4.567,8.9103,0;-5.433,8.4103,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.433,3.2141,0;-1.567,5.4462,0;-1.067,4.5801,0;2.75,-4.7631,0;.299,3.7141,0;-3.299,4.9462,0;-2.366,3.3301,0;

Duplicates ChEBI35032_s0;ChEBI182157_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35032_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35032_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35032_s0.sdf

Formula	C₂₀H₃₄O₅
MW	354.49
InChIKey	GOHNIXDAQODZKP-MPIMZMORNA-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	2.51
logP	3.3531
PSA	97.99
MR	102.089
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.33378
PM7_Total_Energy_ev	-4392.26694
PM7_Electronic_Energy_ev	-37348.10064
PM7_Dipole_Debye	4.64166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.929
PM7_LUMO_Energy_ev	0.502
PM7_COSMO_Area_square_ang	377.47
PM7_COSMO_Volue_cubic_ang	496.17
PM7_Electron_Affinity_ev	-0.502
PM7_Ionization_Energy_ev	9.929
PM7_Energy_Gap_ev	10.431
PM7_Global_Hardness_ev	5.2155
PM7_Global_Softness_ev	0.19173617102866455
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.303875
PM7_Electrophilicity_ev	2.1299091410219537
OPENEYE_Name	(5~{Z},8~{Z},10~{S},11~{S},12~{S},14~{Z})-10,11,12-trihydroxyicosa-5,8,14-trienoic acid
SMILES	C(=CCCCC(=O)O)CC=CC(C(C(CC=CCCCCC)O)O)O
Canonical_SMILES	CCCCC/C=CC[C@@H]([C@@H]([C@H](/C=CC/C=CCCCC(=O)O)O)O)O
InChI	1/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18-,20-/m0/s1
AuxInfo	1/1/N:8,14,17,16,11,1,3,4,9,10,5,2,15,12,6,13,19,18,7,20,24,23,21,22,25/E:(23,24)/F:8,14,17,16,11,1,3,4,9,10,5,2,15,12,6,13,19,18,7,20,24,23,22,21,25/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w4;w2;;;s1s2;s3;s4;s5;s7;s8;s10s13;s11;s14s16;s6;s12;s18s19;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;-4,6.9282,0;-3,6.9282,0;-.5,2.5981,0;1.5,-4.3301,0;-6.5,11.2583,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-2.5,6.0622,0;1,-3.4641,0;-6,10.3923,0;.5,-2.5981,0;-5,8.6603,0;-5.5,9.5263,0;-1,3.4641,0;-2,5.1962,0;-1.5,4.3301,0;1,-5.1962,0;2.5,-4.3301,0;-.134,3.9641,0;-2.866,4.6962,0;-2.366,3.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-4.25,6.4952,0;-2.75,7.3612,0;0,2.5981,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.933,5.8122,0;-2.067,6.3122,0;.567,-3.7141,0;1.433,-3.2141,0;-6.433,10.1423,0;-5.567,10.6423,0;.933,-2.3481,0;.067,-2.8481,0;-4.567,8.9103,0;-5.433,8.4103,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.433,3.2141,0;-1.567,5.4462,0;-1.067,4.5801,0;2.75,-4.7631,0;.299,3.7141,0;-3.299,4.9462,0;-2.366,3.3301,0;
Duplicates	ChEBI35032_s0;ChEBI182157_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35032_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35032_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35032_s0.sdf