CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34151_t1 (10711)

Formula C₂₀H₂₉O₃

MW 317.45

InChIKey REZQZAZCKDRFIJ-LEXBVYGRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 5.3957

PSA 54.37

MR 98.3298

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.22322

PM7_Total_Energy_ev -3735.18162

PM7_Electronic_Energy_ev -30306.22652

PM7_Dipole_Debye 8.93676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.647

PM7_LUMO_Energy_ev 2.119

PM7_COSMO_Area_square_ang 349.65

PM7_COSMO_Volue_cubic_ang 457.02

PM7_Electron_Affinity_ev -2.119

PM7_Ionization_Energy_ev 4.647

PM7_Energy_Gap_ev 6.766

PM7_Global_Hardness_ev 3.383

PM7_Global_Softness_ev 0.29559562518474725

PM7_Chemical_Potential_ev -1.264

PM7_Electronigativity_ev 1.264

PM7_Back_Donation_Energy_ev -0.84575

PM7_Electrophilicity_ev 0.23613597398758499

OPENEYE_Name (5~{Z},8~{Z},10~{E},13~{E})-12-oxoicosa-5,8,10,13-tetraenoate

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

Canonical_SMILES CCCCCC/C=C/C(=O)/C=C/C=CC/C=CCCCC(=O)O

InChI 1/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-9,11,13-14,16-17H,2-6,10,12,15,18H2,1H3,(H,22,23)/p-1/fC20H29O3/q-1

InChI_3D 1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-9,11,13-14,16-17H,2-6,10,12,15,18H2,1H3,(H,22,23)/b9-7-,11-8-,16-13+,17-14+

AuxInfo 1/1/N:11,17,20,19,15,12,5,4,7,8,3,14,6,1,18,13,2,16,9,10,21,22,23/E:(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;;w5;s6;s2;;;s4s5;w6s9;s7;s8;s10;s11;s14s16;s15;s17s19;d9;d10;s10;s1;s2;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,3.4641,0;0,-3.4641,0;-.5,4.3301,0;-.5,-4.3301,0;0,-1.7321,0;-2.5,7.7942,0;-3,-8.6603,0;-.5,2.5981,0;-.5,-2.5981,0;-1,5.1962,0;-1,-5.1962,0;-2,6.9282,0;-2.5,-7.7942,0;-1.5,6.0622,0;-1.5,-6.0622,0;-2,-6.9282,0;1,-1.7321,0;-2,8.6603,0;-3.5,7.7942,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-1.5,3.4641,0;.5,-3.4641,0;0,4.3301,0;-.067,-4.5801,0;-.933,-4.0801,0;-2.567,-8.9103,0;-3.433,-8.4103,0;-3.25,-9.0933,0;-.933,2.3481,0;-.067,2.8481,0;-1,-2.5981,0;-1.433,4.9462,0;-.567,5.4462,0;-.567,-5.4462,0;-1.433,-4.9462,0;-1.567,7.1782,0;-2.433,6.6782,0;-2.933,-7.5442,0;-2.067,-8.0442,0;-1.933,5.8122,0;-1.067,6.3122,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-6.6782,0;-1.567,-7.1782,0;

Duplicates ChEBI34151_t1;ChEBI75231_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t1.sdf

Formula	C₂₀H₂₉O₃
MW	317.45
InChIKey	REZQZAZCKDRFIJ-LEXBVYGRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	5.3957
PSA	54.37
MR	98.3298
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.22322
PM7_Total_Energy_ev	-3735.18162
PM7_Electronic_Energy_ev	-30306.22652
PM7_Dipole_Debye	8.93676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.647
PM7_LUMO_Energy_ev	2.119
PM7_COSMO_Area_square_ang	349.65
PM7_COSMO_Volue_cubic_ang	457.02
PM7_Electron_Affinity_ev	-2.119
PM7_Ionization_Energy_ev	4.647
PM7_Energy_Gap_ev	6.766
PM7_Global_Hardness_ev	3.383
PM7_Global_Softness_ev	0.29559562518474725
PM7_Chemical_Potential_ev	-1.264
PM7_Electronigativity_ev	1.264
PM7_Back_Donation_Energy_ev	-0.84575
PM7_Electrophilicity_ev	0.23613597398758499
OPENEYE_Name	(5~{Z},8~{Z},10~{E},13~{E})-12-oxoicosa-5,8,10,13-tetraenoate
SMILES	C(=CC(=O)C=CCCCCCC)C=CCC=CCCCC(=O)[O-]
Canonical_SMILES	CCCCCC/C=C/C(=O)/C=C/C=CC/C=CCCCC(=O)O
InChI	1/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-9,11,13-14,16-17H,2-6,10,12,15,18H2,1H3,(H,22,23)/p-1/fC20H29O3/q-1
InChI_3D	1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-9,11,13-14,16-17H,2-6,10,12,15,18H2,1H3,(H,22,23)/b9-7-,11-8-,16-13+,17-14+
AuxInfo	1/1/N:11,17,20,19,15,12,5,4,7,8,3,14,6,1,18,13,2,16,9,10,21,22,23/E:(22,23)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;;w5;s6;s2;;;s4s5;w6s9;s7;s8;s10;s11;s14s16;s15;s17s19;d9;d10;s10;s1;s2;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,3.4641,0;0,-3.4641,0;-.5,4.3301,0;-.5,-4.3301,0;0,-1.7321,0;-2.5,7.7942,0;-3,-8.6603,0;-.5,2.5981,0;-.5,-2.5981,0;-1,5.1962,0;-1,-5.1962,0;-2,6.9282,0;-2.5,-7.7942,0;-1.5,6.0622,0;-1.5,-6.0622,0;-2,-6.9282,0;1,-1.7321,0;-2,8.6603,0;-3.5,7.7942,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-1.5,3.4641,0;.5,-3.4641,0;0,4.3301,0;-.067,-4.5801,0;-.933,-4.0801,0;-2.567,-8.9103,0;-3.433,-8.4103,0;-3.25,-9.0933,0;-.933,2.3481,0;-.067,2.8481,0;-1,-2.5981,0;-1.433,4.9462,0;-.567,5.4462,0;-.567,-5.4462,0;-1.433,-4.9462,0;-1.567,7.1782,0;-2.433,6.6782,0;-2.933,-7.5442,0;-2.067,-8.0442,0;-1.933,5.8122,0;-1.067,6.3122,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-6.6782,0;-1.567,-7.1782,0;
Duplicates	ChEBI34151_t1;ChEBI75231_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t1.sdf