CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189035 (103309)

Formula C₂₀H₃₄O₄

MW 338.49

InChIKey NGTXCORNXNELNU-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.3823

PSA 77.76

MR 100.927

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.50736

PM7_Total_Energy_ev -4097.43423

PM7_Electronic_Energy_ev -32543.24346

PM7_Dipole_Debye 1.51486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 417.54

PM7_COSMO_Volue_cubic_ang 484.66

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.9261376047904193

OPENEYE_Name (5~{R},6~{E},8~{Z},10~{E},12~{S})-5,12-dihydroxyicosa-6,8,10-trienoic acid

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

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

InChI 1/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7-,14-10+,15-11+/t18-,19-/m0/s1

AuxInfo 1/1/N:8,10,12,13,14,15,2,1,16,4,3,11,18,6,5,17,9,20,19,7,24,23,21,22/E:(23,24)/F:8,10,12,13,14,15,2,1,16,4,3,11,18,6,5,17,9,20,19,7,24,23,22,21/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;s7;s8;s9;s10;s12;s13;s14;s15;s11;s16;s5s17;s6s18;d7;s7;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;s18;s19;s20;s22;s23;s24;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-2.5,6.0622,0;4,-10.3923,0;-2,5.1962,0;3.5,-9.5263,0;-1.5,4.3301,0;3,-8.6603,0;2.5,-7.7942,0;2,-6.9282,0;1.5,-6.0622,0;1,-5.1962,0;-1,3.4641,0;.5,-4.3301,0;-.5,2.5981,0;0,-3.4641,0;-3.5,6.0622,0;-2,6.9282,0;.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;3.567,-10.6423,0;4.433,-10.1423,0;4.25,-10.8253,0;-2.433,4.9462,0;-1.567,5.4462,0;3.933,-9.2763,0;3.067,-9.7763,0;-1.933,4.0801,0;-1.067,4.5801,0;3.433,-8.4103,0;2.567,-8.9103,0;2.933,-7.5442,0;2.067,-8.0442,0;2.433,-6.6782,0;1.567,-7.1782,0;1.933,-5.8122,0;1.067,-6.3122,0;1.433,-4.9462,0;.567,-5.4462,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-.933,2.3481,0;.433,-3.2141,0;-2.25,7.3612,0;.799,2.8481,0;-1.299,-3.7141,0;

Duplicates ChEBI189035;ChEBI189886

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189035.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189035.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189035.sdf

Formula	C₂₀H₃₄O₄
MW	338.49
InChIKey	NGTXCORNXNELNU-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.3823
PSA	77.76
MR	100.927
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.50736
PM7_Total_Energy_ev	-4097.43423
PM7_Electronic_Energy_ev	-32543.24346
PM7_Dipole_Debye	1.51486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	417.54
PM7_COSMO_Volue_cubic_ang	484.66
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.9261376047904193
OPENEYE_Name	(5~{R},6~{E},8~{Z},10~{E},12~{S})-5,12-dihydroxyicosa-6,8,10-trienoic acid
SMILES	C(=CC=CC(CCCCCCCC)O)C=CC(CCCC(=O)O)O
Canonical_SMILES	CCCCCCCC[C@@H](/C=C/C=CC=C[C@@H](CCCC(=O)O)O)O
InChI	1/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7-,14-10+,15-11+/t18-,19-/m0/s1
AuxInfo	1/1/N:8,10,12,13,14,15,2,1,16,4,3,11,18,6,5,17,9,20,19,7,24,23,21,22/E:(23,24)/F:8,10,12,13,14,15,2,1,16,4,3,11,18,6,5,17,9,20,19,7,24,23,22,21/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;s7;s8;s9;s10;s12;s13;s14;s15;s11;s16;s5s17;s6s18;d7;s7;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;s18;s19;s20;s22;s23;s24;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-2.5,6.0622,0;4,-10.3923,0;-2,5.1962,0;3.5,-9.5263,0;-1.5,4.3301,0;3,-8.6603,0;2.5,-7.7942,0;2,-6.9282,0;1.5,-6.0622,0;1,-5.1962,0;-1,3.4641,0;.5,-4.3301,0;-.5,2.5981,0;0,-3.4641,0;-3.5,6.0622,0;-2,6.9282,0;.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;3.567,-10.6423,0;4.433,-10.1423,0;4.25,-10.8253,0;-2.433,4.9462,0;-1.567,5.4462,0;3.933,-9.2763,0;3.067,-9.7763,0;-1.933,4.0801,0;-1.067,4.5801,0;3.433,-8.4103,0;2.567,-8.9103,0;2.933,-7.5442,0;2.067,-8.0442,0;2.433,-6.6782,0;1.567,-7.1782,0;1.933,-5.8122,0;1.067,-6.3122,0;1.433,-4.9462,0;.567,-5.4462,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-.933,2.3481,0;.433,-3.2141,0;-2.25,7.3612,0;.799,2.8481,0;-1.299,-3.7141,0;
Duplicates	ChEBI189035;ChEBI189886
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189035.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189035.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189035.sdf