CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27562_p0 (7680)

Formula C₂₀H₃₀O₆

MW 366.45

InChIKey SXWGPVJGNOLNHT-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 3.223

PSA 115.06

MR 102.225

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.35393

PM7_Total_Energy_ev -4633.57247

PM7_Electronic_Energy_ev -35653.8319

PM7_Dipole_Debye 2.63025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 416.72

PM7_COSMO_Volue_cubic_ang 490.64

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.9270123590112793

OPENEYE_Name (5~{S},6~{Z},8~{E},10~{E},12~{R},14~{Z})-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid

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

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

InChI 1/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1

AuxInfo 1/1/N:11,7,15,1,2,8,3,4,16,17,12,5,6,18,13,14,19,20,9,10,25,26,21,23,22,24/E:(23,24)(25,26)/F:11,7,15,1,2,8,3,4,16,17,12,5,6,18,13,14,19,20,9,10,25,26,23,21,24,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s7;s8;s9;s10;s11;s13s15;s14;s17;s5s12;s6s18;d9;d10;s9;s10;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-2.5,4.3301,0;-1.5,4.3301,0;-5,8.6603,0;2,-6.9282,0;-3,5.1962,0;-1,3.4641,0;-4.5,7.7942,0;1.5,-6.0622,0;-3.5,6.0622,0;-4,6.9282,0;1,-5.1962,0;.5,-4.3301,0;-.5,2.5981,0;0,-3.4641,0;-6,8.6603,0;3,-6.9282,0;-4.5,9.5263,0;1.5,-7.7942,0;.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;-2.75,3.8971,0;-1.25,4.7631,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,3.2141,0;-.567,3.7141,0;-4.933,7.5442,0;-4.067,8.0442,0;1.933,-5.8122,0;1.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.433,6.6782,0;-3.567,7.1782,0;1.433,-4.9462,0;.567,-5.4462,0;.933,-4.0801,0;.067,-4.5801,0;-.933,2.3481,0;.433,-3.2141,0;-4.75,9.9593,0;1.75,-8.2272,0;.799,2.8481,0;-1.299,-3.7141,0;

Duplicates ChEBI27562_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27562_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27562_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27562_p0.sdf

Formula	C₂₀H₃₀O₆
MW	366.45
InChIKey	SXWGPVJGNOLNHT-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	3.223
PSA	115.06
MR	102.225
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.35393
PM7_Total_Energy_ev	-4633.57247
PM7_Electronic_Energy_ev	-35653.8319
PM7_Dipole_Debye	2.63025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	416.72
PM7_COSMO_Volue_cubic_ang	490.64
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.9270123590112793
OPENEYE_Name	(5~{S},6~{Z},8~{E},10~{E},12~{R},14~{Z})-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid
SMILES	C(=CC=CC(CCCC(=O)O)O)C=CC(CC=CCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCC/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O
InChI	1/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1
AuxInfo	1/1/N:11,7,15,1,2,8,3,4,16,17,12,5,6,18,13,14,19,20,9,10,25,26,21,23,22,24/E:(23,24)(25,26)/F:11,7,15,1,2,8,3,4,16,17,12,5,6,18,13,14,19,20,9,10,25,26,23,21,24,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s7;s8;s9;s10;s11;s13s15;s14;s17;s5s12;s6s18;d9;d10;s9;s10;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-2.5,4.3301,0;-1.5,4.3301,0;-5,8.6603,0;2,-6.9282,0;-3,5.1962,0;-1,3.4641,0;-4.5,7.7942,0;1.5,-6.0622,0;-3.5,6.0622,0;-4,6.9282,0;1,-5.1962,0;.5,-4.3301,0;-.5,2.5981,0;0,-3.4641,0;-6,8.6603,0;3,-6.9282,0;-4.5,9.5263,0;1.5,-7.7942,0;.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;-2.75,3.8971,0;-1.25,4.7631,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,3.2141,0;-.567,3.7141,0;-4.933,7.5442,0;-4.067,8.0442,0;1.933,-5.8122,0;1.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.433,6.6782,0;-3.567,7.1782,0;1.433,-4.9462,0;.567,-5.4462,0;.933,-4.0801,0;.067,-4.5801,0;-.933,2.3481,0;.433,-3.2141,0;-4.75,9.9593,0;1.75,-8.2272,0;.799,2.8481,0;-1.299,-3.7141,0;
Duplicates	ChEBI27562_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27562_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27562_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27562_p0.sdf