CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04746 (5075)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey GKJZMAHZJGSBKD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 5.8845

PSA 37.3

MR 89.4638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.07495

PM7_Total_Energy_ev -3234.72995

PM7_Electronic_Energy_ev -25021.93937

PM7_Dipole_Debye 1.79348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev 0.256

PM7_COSMO_Area_square_ang 352.67

PM7_COSMO_Volue_cubic_ang 428.09

PM7_Electron_Affinity_ev -0.256

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 2.049129677980853

OPENEYE_Name (10~{E},12~{Z})-octadeca-10,12-dienoic acid

SMILES C(=CCCCCC)C=CCCCCCCCCC(=O)O

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

InChI 1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+

AuxInfo 1/1/N:6,10,14,11,7,3,1,2,4,8,12,15,17,18,16,13,9,5,19,20/E:(19,20)/F:6,10,14,11,7,3,1,2,4,8,12,15,17,18,16,13,9,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8;s9;s10s11;s12;s13;s15;s16s17;d5;s5;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;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-4.5,-9.5263,0;2,5.1962,0;0,1.7321,0;-.5,-2.5981,0;-4,-8.6603,0;1.5,4.3301,0;.5,2.5981,0;-1,-3.4641,0;-3.5,-7.7942,0;1,3.4641,0;-1.5,-4.3301,0;-3,-6.9282,0;-2,-5.1962,0;-2.5,-6.0622,0;-5.5,-9.5263,0;-4,-10.3923,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;-4.433,-8.4103,0;-3.567,-8.9103,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;-3.933,-7.5442,0;-3.067,-8.0442,0;1.433,3.2141,0;.567,3.7141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-4.25,-10.8253,0;

Duplicates DB04746

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04746.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04746.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04746.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	GKJZMAHZJGSBKD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	5.8845
PSA	37.3
MR	89.4638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.07495
PM7_Total_Energy_ev	-3234.72995
PM7_Electronic_Energy_ev	-25021.93937
PM7_Dipole_Debye	1.79348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	0.256
PM7_COSMO_Area_square_ang	352.67
PM7_COSMO_Volue_cubic_ang	428.09
PM7_Electron_Affinity_ev	-0.256
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	2.049129677980853
OPENEYE_Name	(10~{E},12~{Z})-octadeca-10,12-dienoic acid
SMILES	C(=CCCCCC)C=CCCCCCCCCC(=O)O
Canonical_SMILES	CCCCC/C=CC=CCCCCCCCCC(=O)O
InChI	1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+
AuxInfo	1/1/N:6,10,14,11,7,3,1,2,4,8,12,15,17,18,16,13,9,5,19,20/E:(19,20)/F:6,10,14,11,7,3,1,2,4,8,12,15,17,18,16,13,9,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8;s9;s10s11;s12;s13;s15;s16s17;d5;s5;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;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-4.5,-9.5263,0;2,5.1962,0;0,1.7321,0;-.5,-2.5981,0;-4,-8.6603,0;1.5,4.3301,0;.5,2.5981,0;-1,-3.4641,0;-3.5,-7.7942,0;1,3.4641,0;-1.5,-4.3301,0;-3,-6.9282,0;-2,-5.1962,0;-2.5,-6.0622,0;-5.5,-9.5263,0;-4,-10.3923,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;-4.433,-8.4103,0;-3.567,-8.9103,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;-3.933,-7.5442,0;-3.067,-8.0442,0;1.433,3.2141,0;.567,3.7141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-4.25,-10.8253,0;
Duplicates	DB04746
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04746.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04746.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04746.sdf