CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06926 (6255)

Formula C₁₈H₃₂O₃

MW 296.45

InChIKey HNICUWMFWZBIFP-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.8553

PSA 57.53

MR 90.6256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.74995

PM7_Total_Energy_ev -3529.84987

PM7_Electronic_Energy_ev -28054.5045

PM7_Dipole_Debye 2.24158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev 0.226

PM7_COSMO_Area_square_ang 353.21

PM7_COSMO_Volue_cubic_ang 439.54

PM7_Electron_Affinity_ev -0.226

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 2.0713217246645574

OPENEYE_Name (9~{Z},11~{E},13~{S})-13-hydroxyoctadeca-9,11-dienoic acid

SMILES C(=CCCCCCCCC(=O)O)C=CC(CCCCC)O

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

InChI 1/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1

AuxInfo 1/1/N:6,9,12,10,7,13,3,15,1,14,16,2,11,17,4,8,18,5,21,19,20/E:(20,21)/F:6,9,12,10,7,13,3,15,1,14,16,2,11,17,4,8,18,5,21,20,19/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s11;s13s14;s12;s16;s4s17;d5;s5;s18;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;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;3.5,7.7942,0;6,-1.7321,0;0,1.7321,0;3,6.9282,0;5,-1.7321,0;.5,2.5981,0;2.5,6.0622,0;4,-1.7321,0;1,3.4641,0;2,5.1962,0;1.5,4.3301,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;4.5,7.7942,0;3,8.6603,0;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;3.433,6.6782,0;2.567,7.1782,0;5,-1.2321,0;5,-2.2321,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;4,-1.2321,0;4,-2.2321,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;3.25,9.0933,0;.567,-2.9821,0;

Duplicates DB06926

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06926.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06926.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06926.sdf

Formula	C₁₈H₃₂O₃
MW	296.45
InChIKey	HNICUWMFWZBIFP-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.8553
PSA	57.53
MR	90.6256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.74995
PM7_Total_Energy_ev	-3529.84987
PM7_Electronic_Energy_ev	-28054.5045
PM7_Dipole_Debye	2.24158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	0.226
PM7_COSMO_Area_square_ang	353.21
PM7_COSMO_Volue_cubic_ang	439.54
PM7_Electron_Affinity_ev	-0.226
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	2.0713217246645574
OPENEYE_Name	(9~{Z},11~{E},13~{S})-13-hydroxyoctadeca-9,11-dienoic acid
SMILES	C(=CCCCCCCCC(=O)O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CCCCCCCCC(=O)O)O
InChI	1/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
AuxInfo	1/1/N:6,9,12,10,7,13,3,15,1,14,16,2,11,17,4,8,18,5,21,19,20/E:(20,21)/F:6,9,12,10,7,13,3,15,1,14,16,2,11,17,4,8,18,5,21,20,19/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s11;s13s14;s12;s16;s4s17;d5;s5;s18;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;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;3.5,7.7942,0;6,-1.7321,0;0,1.7321,0;3,6.9282,0;5,-1.7321,0;.5,2.5981,0;2.5,6.0622,0;4,-1.7321,0;1,3.4641,0;2,5.1962,0;1.5,4.3301,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;4.5,7.7942,0;3,8.6603,0;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;3.433,6.6782,0;2.567,7.1782,0;5,-1.2321,0;5,-2.2321,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;4,-1.2321,0;4,-2.2321,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;3.25,9.0933,0;.567,-2.9821,0;
Duplicates	DB06926
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06926.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06926.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06926.sdf