CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194369 (107616)

Formula C₂₀H₂₉O₄

MW 333.45

InChIKey FPMFSFWYWZLDKP-CWVHRCKCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 5.4608

PSA 66.76

MR 100.313

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.77435

PM7_Total_Energy_ev -4027.16641

PM7_Electronic_Energy_ev -32214.86033

PM7_Dipole_Debye 13.95922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.636

PM7_LUMO_Energy_ev 2.716

PM7_COSMO_Area_square_ang 372.43

PM7_COSMO_Volue_cubic_ang 467.82

PM7_Electron_Affinity_ev -2.716

PM7_Ionization_Energy_ev 4.636

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -0.96

PM7_Electronigativity_ev 0.96

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 0.12535364526659412

OPENEYE_Name (5~{Z},8~{Z},11~{Z},13~{E},15~{S},17~{Z})-15-hydroperoxyicosa-5,8,11,13,17-pentaenoate

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

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

InChI 1/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/p-1/fC20H29O4/q-1

InChI_3D 1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1

AuxInfo 1/1/N:12,15,9,6,5,14,13,7,3,8,1,16,10,2,19,17,4,18,20,11,21,22,23,24/E:(21,22)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;;s3s5;s6s7;s9s12;s8;s10;s11;s16s18;s4s17;s11;d11;;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;3.5,4.3301,0;-2.5,-4.3301,0;-1.5,-4.3301,0;5.5,7.7942,0;-3.5,-2.5981,0;0,1.7321,0;2,3.4641,0;-3,-3.4641,0;4,5.1962,0;-1,-3.4641,0;5,6.9282,0;4.5,6.0622,0;-.5,-2.5981,0;5,8.6603,0;6.5,7.7942,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;-2.75,-4.7631,0;-1.25,-4.7631,0;-3.067,-2.3481,0;-3.933,-2.8481,0;-3.75,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-2.567,-3.2141,0;-3.433,-3.7141,0;3.567,5.4462,0;4.433,4.9462,0;-1.433,-3.2141,0;-.567,-3.7141,0;5.433,6.6782,0;4.567,7.1782,0;4.067,6.3122,0;4.933,5.8122,0;-.933,-2.3481,0;.799,-4.3481,0;

Duplicates ChEBI194369

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194369.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194369.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194369.sdf

Formula	C₂₀H₂₉O₄
MW	333.45
InChIKey	FPMFSFWYWZLDKP-CWVHRCKCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	5.4608
PSA	66.76
MR	100.313
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.77435
PM7_Total_Energy_ev	-4027.16641
PM7_Electronic_Energy_ev	-32214.86033
PM7_Dipole_Debye	13.95922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.636
PM7_LUMO_Energy_ev	2.716
PM7_COSMO_Area_square_ang	372.43
PM7_COSMO_Volue_cubic_ang	467.82
PM7_Electron_Affinity_ev	-2.716
PM7_Ionization_Energy_ev	4.636
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-0.96
PM7_Electronigativity_ev	0.96
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	0.12535364526659412
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},13~{E},15~{S},17~{Z})-15-hydroperoxyicosa-5,8,11,13,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)[O-])C=CC(CC=CCC)OO
Canonical_SMILES	CC/C=CC[C@@H](/C=C/C=CC/C=CC/C=CCCCC(=O)O)OO
InChI	1/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/p-1/fC20H29O4/q-1
InChI_3D	1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1
AuxInfo	1/1/N:12,15,9,6,5,14,13,7,3,8,1,16,10,2,19,17,4,18,20,11,21,22,23,24/E:(21,22)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;;s3s5;s6s7;s9s12;s8;s10;s11;s16s18;s4s17;s11;d11;;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;3.5,4.3301,0;-2.5,-4.3301,0;-1.5,-4.3301,0;5.5,7.7942,0;-3.5,-2.5981,0;0,1.7321,0;2,3.4641,0;-3,-3.4641,0;4,5.1962,0;-1,-3.4641,0;5,6.9282,0;4.5,6.0622,0;-.5,-2.5981,0;5,8.6603,0;6.5,7.7942,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;-2.75,-4.7631,0;-1.25,-4.7631,0;-3.067,-2.3481,0;-3.933,-2.8481,0;-3.75,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-2.567,-3.2141,0;-3.433,-3.7141,0;3.567,5.4462,0;4.433,4.9462,0;-1.433,-3.2141,0;-.567,-3.7141,0;5.433,6.6782,0;4.567,7.1782,0;4.067,6.3122,0;4.933,5.8122,0;-.933,-2.3481,0;.799,-4.3481,0;
Duplicates	ChEBI194369
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194369.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194369.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194369.sdf