CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16027_s0 (12740)

Formula C₁₈H₃₂O₃

MW 296.45

InChIKey AFDSETGKYZMEEA-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 16

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 4.73

logP 4.8553

PSA 57.53

MR 90.6256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.31774

PM7_Total_Energy_ev -3529.70264

PM7_Electronic_Energy_ev -27374.11751

PM7_Dipole_Debye 1.85

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev 0.378

PM7_COSMO_Area_square_ang 358.66

PM7_COSMO_Volue_cubic_ang 443.31

PM7_Electron_Affinity_ev -0.378

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 9.999

PM7_Global_Hardness_ev 4.9995

PM7_Global_Softness_ev 0.2000200020002

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.249875

PM7_Electrophilicity_ev 2.136039828982898

OPENEYE_Name (2~{R},9~{Z},12~{Z})-2-hydroxyoctadeca-9,12-dienoic acid

SMILES C(=CCCCCC)CC=CCCCCCCC(C(=O)O)O

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

InChI 1/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)/b7-6-,10-9-/t17-/m1/s1

AuxInfo 1/1/N:6,10,13,11,8,3,1,7,2,4,9,12,14,15,16,17,18,5,21,19,20/E:(20,21)/F:6,10,13,11,8,3,1,7,2,4,9,12,14,15,16,17,18,5,21,20,19/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s6;s8;s9;s10s11;s12;s14;s15;s16;s5s17;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;1,-3.4641,0;-2,5.1962,0;-2.5,6.0622,0;-3,6.9282,0;-3.5,7.7942,0;-4,8.6603,0;-4,10.3923,0;-5.5,9.5263,0;-3.134,9.1603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.433,8.4103,0;-5.75,9.9593,0;-3.134,9.6603,0;

Duplicates DB16027_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16027_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16027_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16027_s0.sdf

Formula	C₁₈H₃₂O₃
MW	296.45
InChIKey	AFDSETGKYZMEEA-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	16
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	4.73
logP	4.8553
PSA	57.53
MR	90.6256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.31774
PM7_Total_Energy_ev	-3529.70264
PM7_Electronic_Energy_ev	-27374.11751
PM7_Dipole_Debye	1.85
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	0.378
PM7_COSMO_Area_square_ang	358.66
PM7_COSMO_Volue_cubic_ang	443.31
PM7_Electron_Affinity_ev	-0.378
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	9.999
PM7_Global_Hardness_ev	4.9995
PM7_Global_Softness_ev	0.2000200020002
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.249875
PM7_Electrophilicity_ev	2.136039828982898
OPENEYE_Name	(2~{R},9~{Z},12~{Z})-2-hydroxyoctadeca-9,12-dienoic acid
SMILES	C(=CCCCCC)CC=CCCCCCCC(C(=O)O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCC[C@H](C(=O)O)O
InChI	1/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)/b7-6-,10-9-/t17-/m1/s1
AuxInfo	1/1/N:6,10,13,11,8,3,1,7,2,4,9,12,14,15,16,17,18,5,21,19,20/E:(20,21)/F:6,10,13,11,8,3,1,7,2,4,9,12,14,15,16,17,18,5,21,20,19/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s6;s8;s9;s10s11;s12;s14;s15;s16;s5s17;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;1,-3.4641,0;-2,5.1962,0;-2.5,6.0622,0;-3,6.9282,0;-3.5,7.7942,0;-4,8.6603,0;-4,10.3923,0;-5.5,9.5263,0;-3.134,9.1603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.433,8.4103,0;-5.75,9.9593,0;-3.134,9.6603,0;
Duplicates	DB16027_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16027_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16027_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16027_s0.sdf