CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195402 (108501)

Formula C₂₀H₃₅O₃

MW 323.49

InChIKey ZTRWPEHMGCHTIT-KCDFXHTRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 18

Unbranched_Chain 13

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 1

XLogP3 0

XLogP 6.61

logP 5.6355

PSA 57.53

MR 100.24

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.83577

PM7_Total_Energy_ev -3817.79158

PM7_Electronic_Energy_ev -27169.58599

PM7_Dipole_Debye 47.26345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.355

PM7_LUMO_Energy_ev 1.02

PM7_COSMO_Area_square_ang 442.66

PM7_COSMO_Volue_cubic_ang 466.67

PM7_Electron_Affinity_ev -1.02

PM7_Ionization_Energy_ev 4.355

PM7_Energy_Gap_ev 5.375

PM7_Global_Hardness_ev 2.6875

PM7_Global_Softness_ev 0.37209302325581395

PM7_Chemical_Potential_ev -1.6675

PM7_Electronigativity_ev 1.6675

PM7_Back_Donation_Energy_ev -0.671875

PM7_Electrophilicity_ev 0.5173127906976744

OPENEYE_Name (11~{Z},13~{E},15~{S})-15-hydroxyicosa-11,13-dienoate

SMILES C(=CCCCCCCCCCC(=O)[O-])C=CC(CCCCC)O

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

InChI 1/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/fC20H35O3/q-1

InChI_3D 1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+/t19-/m0/s1

AuxInfo 1/1/N:6,9,12,13,10,15,7,17,3,16,1,14,18,2,11,19,4,8,20,5,23,21,22/E:(22,23)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15s16;s12;s18;s4s19;s5;d5;s20;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;4.5,9.5263,0;6,-1.7321,0;0,1.7321,0;4,8.6603,0;5,-1.7321,0;.5,2.5981,0;3.5,7.7942,0;4,-1.7321,0;1,3.4641,0;3,6.9282,0;1.5,4.3301,0;2.5,6.0622,0;2,5.1962,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;4,10.3923,0;5.5,9.5263,0;1,-2.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;4.433,8.4103,0;3.567,8.9103,0;5,-1.2321,0;5,-2.2321,0;.067,2.8481,0;.933,2.3481,0;3.933,7.5442,0;3.067,8.0442,0;4,-1.2321,0;4,-2.2321,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;1.067,4.5801,0;1.933,4.0801,0;2.933,5.8122,0;2.067,6.3122,0;1.567,5.4462,0;2.433,4.9462,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;.567,-2.9821,0;

Duplicates ChEBI195402

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195402.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195402.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195402.sdf

Formula	C₂₀H₃₅O₃
MW	323.49
InChIKey	ZTRWPEHMGCHTIT-KCDFXHTRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	18
Unbranched_Chain	13
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	1
XLogP3	0
XLogP	6.61
logP	5.6355
PSA	57.53
MR	100.24
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.83577
PM7_Total_Energy_ev	-3817.79158
PM7_Electronic_Energy_ev	-27169.58599
PM7_Dipole_Debye	47.26345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.355
PM7_LUMO_Energy_ev	1.02
PM7_COSMO_Area_square_ang	442.66
PM7_COSMO_Volue_cubic_ang	466.67
PM7_Electron_Affinity_ev	-1.02
PM7_Ionization_Energy_ev	4.355
PM7_Energy_Gap_ev	5.375
PM7_Global_Hardness_ev	2.6875
PM7_Global_Softness_ev	0.37209302325581395
PM7_Chemical_Potential_ev	-1.6675
PM7_Electronigativity_ev	1.6675
PM7_Back_Donation_Energy_ev	-0.671875
PM7_Electrophilicity_ev	0.5173127906976744
OPENEYE_Name	(11~{Z},13~{E},15~{S})-15-hydroxyicosa-11,13-dienoate
SMILES	C(=CCCCCCCCCCC(=O)[O-])C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CCCCCCCCCCC(=O)O)O
InChI	1/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/fC20H35O3/q-1
InChI_3D	1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+/t19-/m0/s1
AuxInfo	1/1/N:6,9,12,13,10,15,7,17,3,16,1,14,18,2,11,19,4,8,20,5,23,21,22/E:(22,23)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15s16;s12;s18;s4s19;s5;d5;s20;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;4.5,9.5263,0;6,-1.7321,0;0,1.7321,0;4,8.6603,0;5,-1.7321,0;.5,2.5981,0;3.5,7.7942,0;4,-1.7321,0;1,3.4641,0;3,6.9282,0;1.5,4.3301,0;2.5,6.0622,0;2,5.1962,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;4,10.3923,0;5.5,9.5263,0;1,-2.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;4.433,8.4103,0;3.567,8.9103,0;5,-1.2321,0;5,-2.2321,0;.067,2.8481,0;.933,2.3481,0;3.933,7.5442,0;3.067,8.0442,0;4,-1.2321,0;4,-2.2321,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;1.067,4.5801,0;1.933,4.0801,0;2.933,5.8122,0;2.067,6.3122,0;1.567,5.4462,0;2.433,4.9462,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;.567,-2.9821,0;
Duplicates	ChEBI195402
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195402.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195402.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195402.sdf