CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185686 (100286)

Formula C₂₃H₃₈O₅

MW 394.55

InChIKey FCHYNXGUKIEWGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 21

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 3.9993

PSA 86.99

MR 115.549

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.16087

PM7_Total_Energy_ev -4814.08598

PM7_Electronic_Energy_ev -44765.40674

PM7_Dipole_Debye 0.9435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 412.48

PM7_COSMO_Volue_cubic_ang 558.11

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 2.484476995535228

OPENEYE_Name [2-hydroxy-1-(hydroxymethyl)ethyl] (5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(CO)CO)C=CC(CCCCC)O

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

InChI 1/C23H38O5/c1-2-3-13-16-21(26)17-14-11-9-7-5-4-6-8-10-12-15-18-23(27)28-22(19-24)20-25/h4-5,8-11,14,17,21-22,24-26H,2-3,6-7,12-13,15-16,18-20H2,1H3

InChI_3D 1S/C23H38O5/c1-2-3-13-16-21(26)17-14-11-9-7-5-4-6-8-10-12-15-18-23(27)28-22(19-24)20-25/h4-5,8-11,14,17,21-22,24-26H,2-3,6-7,12-13,15-16,18-20H2,1H3/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1

AuxInfo 1/0/N:10,15,17,6,5,12,11,7,3,8,1,13,18,2,16,19,4,14,20,21,22,23,9,25,26,27,24,28/E:(19,20)(24,25)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s8;s9;s10;s13s14;s15;s17;s18;;;s4s19;s20s21;d9;s20;s21;s22;s9s23;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;s20;s21;s21;s22;s23;s25;s26;s27;/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;5.5,7.7942,0;6,-1.7321,0;0,1.7321,0;2,3.4641,0;4,5.1962,0;5,6.9282,0;5,-1.7321,0;4.5,6.0622,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;6.366,9.0263,0;4.634,10.0263,0;1,-1.7321,0;5.5,9.5263,0;6.5,7.7942,0;7.2321,8.5263,0;3.768,10.5263,0;1,-2.7321,0;5,8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;5,-1.2321,0;5,-2.2321,0;4.067,6.3122,0;4.933,5.8122,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;6.616,9.4593,0;6.116,8.5933,0;4.384,9.5933,0;4.884,10.4593,0;1,-1.2321,0;5.75,9.9593,0;7.6651,8.7763,0;3.3349,10.2763,0;.567,-2.9821,0;

Duplicates ChEBI185686

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185686.sdf

Formula	C₂₃H₃₈O₅
MW	394.55
InChIKey	FCHYNXGUKIEWGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	21
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	3.9993
PSA	86.99
MR	115.549
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.16087
PM7_Total_Energy_ev	-4814.08598
PM7_Electronic_Energy_ev	-44765.40674
PM7_Dipole_Debye	0.9435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	412.48
PM7_COSMO_Volue_cubic_ang	558.11
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	2.484476995535228
OPENEYE_Name	[2-hydroxy-1-(hydroxymethyl)ethyl] (5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(CO)CO)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CC/C=CC/C=CCCCC(=O)OC(CO)CO)O
InChI	1/C23H38O5/c1-2-3-13-16-21(26)17-14-11-9-7-5-4-6-8-10-12-15-18-23(27)28-22(19-24)20-25/h4-5,8-11,14,17,21-22,24-26H,2-3,6-7,12-13,15-16,18-20H2,1H3
InChI_3D	1S/C23H38O5/c1-2-3-13-16-21(26)17-14-11-9-7-5-4-6-8-10-12-15-18-23(27)28-22(19-24)20-25/h4-5,8-11,14,17,21-22,24-26H,2-3,6-7,12-13,15-16,18-20H2,1H3/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1
AuxInfo	1/0/N:10,15,17,6,5,12,11,7,3,8,1,13,18,2,16,19,4,14,20,21,22,23,9,25,26,27,24,28/E:(19,20)(24,25)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s8;s9;s10;s13s14;s15;s17;s18;;;s4s19;s20s21;d9;s20;s21;s22;s9s23;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;s20;s21;s21;s22;s23;s25;s26;s27;/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;5.5,7.7942,0;6,-1.7321,0;0,1.7321,0;2,3.4641,0;4,5.1962,0;5,6.9282,0;5,-1.7321,0;4.5,6.0622,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;6.366,9.0263,0;4.634,10.0263,0;1,-1.7321,0;5.5,9.5263,0;6.5,7.7942,0;7.2321,8.5263,0;3.768,10.5263,0;1,-2.7321,0;5,8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;5,-1.2321,0;5,-2.2321,0;4.067,6.3122,0;4.933,5.8122,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;6.616,9.4593,0;6.116,8.5933,0;4.384,9.5933,0;4.884,10.4593,0;1,-1.2321,0;5.75,9.9593,0;7.6651,8.7763,0;3.3349,10.2763,0;.567,-2.9821,0;
Duplicates	ChEBI185686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185686.sdf