CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34495_p7 (11005)

Formula C₂₀H₃₁O₃

MW 319.46

InChIKey KATOYYZUTNAWSA-PEYZEMSKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 5.1875

PSA 57.53

MR 99.2916

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.85702

PM7_Total_Energy_ev -3762.41339

PM7_Electronic_Energy_ev -30892.69188

PM7_Dipole_Debye 16.82159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.626

PM7_LUMO_Energy_ev 2.27

PM7_COSMO_Area_square_ang 357.18

PM7_COSMO_Volue_cubic_ang 479.43

PM7_Electron_Affinity_ev -2.27

PM7_Ionization_Energy_ev 4.626

PM7_Energy_Gap_ev 6.896

PM7_Global_Hardness_ev 3.448

PM7_Global_Softness_ev 0.2900232018561485

PM7_Chemical_Potential_ev -1.178

PM7_Electronigativity_ev 1.178

PM7_Back_Donation_Energy_ev -0.862

PM7_Electrophilicity_ev 0.20123027842227378

OPENEYE_Name (5~{Z},7~{E},9~{S},11~{Z},14~{Z})-9-hydroxyicosa-5,7,11,14-tetraenoate

SMILES C(=CCCCC(=O)[O-])C=CC(CC=CCC=CCCCCC)O

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

InChI 1/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/fC20H31O3/q-1

InChI_3D 1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1

AuxInfo 1/1/N:10,16,19,18,13,7,5,11,3,6,1,12,8,2,17,14,4,15,20,9,23,21,22/E:(22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;w5;w6;;;s5s6;s3;s7;s8;s9;s10;s12s15;s13;s16s18;s4s14;d9;s9;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-4.5,-6.0622,0;-1.5,-4.3301,0;1.5,4.3301,0;-7,-10.3923,0;-3,-5.1962,0;0,1.7321,0;-5,-6.9282,0;-1,-3.4641,0;1,3.4641,0;-6.5,-9.5263,0;.5,2.5981,0;-5.5,-7.7942,0;-6,-8.6603,0;-.5,-2.5981,0;2.5,4.3301,0;1,5.1962,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-3.25,-6.4952,0;-2.75,-3.8971,0;-4.75,-5.6292,0;-1.25,-4.7631,0;-6.567,-10.6423,0;-7.433,-10.1423,0;-7.25,-10.8253,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.433,1.9821,0;.433,1.4821,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-1.433,-3.2141,0;-.567,-3.7141,0;1.433,3.2141,0;.567,3.7141,0;-6.933,-9.2763,0;-6.067,-9.7763,0;.067,2.8481,0;.933,2.3481,0;-5.067,-8.0442,0;-5.933,-7.5442,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-.933,-2.3481,0;.799,-2.8481,0;

Duplicates ChEBI34495_p7;ChEBI72786_s0_p7;ChEBI133850_s0;ChEBI165288_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p7.sdf

Formula	C₂₀H₃₁O₃
MW	319.46
InChIKey	KATOYYZUTNAWSA-PEYZEMSKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	5.1875
PSA	57.53
MR	99.2916
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.85702
PM7_Total_Energy_ev	-3762.41339
PM7_Electronic_Energy_ev	-30892.69188
PM7_Dipole_Debye	16.82159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.626
PM7_LUMO_Energy_ev	2.27
PM7_COSMO_Area_square_ang	357.18
PM7_COSMO_Volue_cubic_ang	479.43
PM7_Electron_Affinity_ev	-2.27
PM7_Ionization_Energy_ev	4.626
PM7_Energy_Gap_ev	6.896
PM7_Global_Hardness_ev	3.448
PM7_Global_Softness_ev	0.2900232018561485
PM7_Chemical_Potential_ev	-1.178
PM7_Electronigativity_ev	1.178
PM7_Back_Donation_Energy_ev	-0.862
PM7_Electrophilicity_ev	0.20123027842227378
OPENEYE_Name	(5~{Z},7~{E},9~{S},11~{Z},14~{Z})-9-hydroxyicosa-5,7,11,14-tetraenoate
SMILES	C(=CCCCC(=O)[O-])C=CC(CC=CCC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC/C=CC[C@@H](/C=C/C=CCCCC(=O)O)O
InChI	1/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/fC20H31O3/q-1
InChI_3D	1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1
AuxInfo	1/1/N:10,16,19,18,13,7,5,11,3,6,1,12,8,2,17,14,4,15,20,9,23,21,22/E:(22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;w5;w6;;;s5s6;s3;s7;s8;s9;s10;s12s15;s13;s16s18;s4s14;d9;s9;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-4.5,-6.0622,0;-1.5,-4.3301,0;1.5,4.3301,0;-7,-10.3923,0;-3,-5.1962,0;0,1.7321,0;-5,-6.9282,0;-1,-3.4641,0;1,3.4641,0;-6.5,-9.5263,0;.5,2.5981,0;-5.5,-7.7942,0;-6,-8.6603,0;-.5,-2.5981,0;2.5,4.3301,0;1,5.1962,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-3.25,-6.4952,0;-2.75,-3.8971,0;-4.75,-5.6292,0;-1.25,-4.7631,0;-6.567,-10.6423,0;-7.433,-10.1423,0;-7.25,-10.8253,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.433,1.9821,0;.433,1.4821,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-1.433,-3.2141,0;-.567,-3.7141,0;1.433,3.2141,0;.567,3.7141,0;-6.933,-9.2763,0;-6.067,-9.7763,0;.067,2.8481,0;.933,2.3481,0;-5.067,-8.0442,0;-5.933,-7.5442,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-.933,-2.3481,0;.799,-2.8481,0;
Duplicates	ChEBI34495_p7;ChEBI72786_s0_p7;ChEBI133850_s0;ChEBI165288_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p7.sdf