CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04557 (4862)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey YZXBAPSDXZZRGB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 19

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 5.13

logP 6.2167

PSA 37.3

MR 98.1298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.98102

PM7_Total_Energy_ev -3479.00955

PM7_Electronic_Energy_ev -29354.27515

PM7_Dipole_Debye 2.02861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev 0.784

PM7_COSMO_Area_square_ang 343.01

PM7_COSMO_Volue_cubic_ang 454.39

PM7_Electron_Affinity_ev -0.784

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 10.144

PM7_Global_Hardness_ev 5.072

PM7_Global_Softness_ev 0.1971608832807571

PM7_Chemical_Potential_ev -4.288

PM7_Electronigativity_ev 4.288

PM7_Back_Donation_Energy_ev -1.268

PM7_Electrophilicity_ev 1.8125930599369084

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoic acid

SMILES C(=CCC=CCCCC(=O)O)CC=CCC=CCCCCC

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

InChI 1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,9,21,22/E:(21,22)/F:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;d9;s9;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;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;1.5,-7.7942,0;3,-6.9282,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;3.25,-7.3612,0;

Duplicates DB04557

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04557.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04557.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04557.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	YZXBAPSDXZZRGB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	19
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	5.13
logP	6.2167
PSA	37.3
MR	98.1298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.98102
PM7_Total_Energy_ev	-3479.00955
PM7_Electronic_Energy_ev	-29354.27515
PM7_Dipole_Debye	2.02861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	0.784
PM7_COSMO_Area_square_ang	343.01
PM7_COSMO_Volue_cubic_ang	454.39
PM7_Electron_Affinity_ev	-0.784
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	10.144
PM7_Global_Hardness_ev	5.072
PM7_Global_Softness_ev	0.1971608832807571
PM7_Chemical_Potential_ev	-4.288
PM7_Electronigativity_ev	4.288
PM7_Back_Donation_Energy_ev	-1.268
PM7_Electrophilicity_ev	1.8125930599369084
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoic acid
SMILES	C(=CCC=CCCCC(=O)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O
InChI	1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,9,21,22/E:(21,22)/F:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;d9;s9;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;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;1.5,-7.7942,0;3,-6.9282,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;3.25,-7.3612,0;
Duplicates	DB04557
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04557.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04557.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04557.sdf