CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16291 (12978)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey UUBHZHZSIKRVIV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 3.68

logP 5.9927

PSA 37.3

MR 97.6558

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.48131

PM7_Total_Energy_ev -3452.10666

PM7_Electronic_Energy_ev -27234.20241

PM7_Dipole_Debye 5.04353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 355.43

PM7_COSMO_Volue_cubic_ang 445.44

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.8379066597230733

OPENEYE_Name (2~{E},4~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid

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

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

InChI 1/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+

AuxInfo 1/1/N:14,15,16,13,12,17,18,1,5,20,6,19,3,2,4,9,10,8,7,11,21,22/E:(1,2)(21,22)/F:14,15,16,13,12,17,18,1,5,20,6,19,3,2,4,9,10,8,7,11,22,21/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s2w4;w3;d5;w6;s4;s7;s8;s9;s9;s10;s5;s6;s8s18;s10s17;d11;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-2.5,7.7942,0;-1.5,4.3301,0;0,-1.7321,0;0,1.7321,0;-2,8.6603,0;-1,5.1962,0;-1.5,-2.5981,0;1,-1.7321,0;1,1.7321,0;-2.5,9.5263,0;-1,8.6603,0;0,5.1962,0;-2,6.9282,0;-1,3.4641,0;-.5,2.5981,0;-1.5,6.0622,0;-2,-1.7321,0;-2,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-3.0311,0;-3,7.7942,0;-2,4.3301,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;1,1.2321,0;1.5,1.7321,0;1,2.2321,0;-2.933,9.2763,0;-2.067,9.7763,0;-2.75,9.9593,0;-1,8.1603,0;-1,9.1603,0;-.5,8.6603,0;0,4.6962,0;.5,5.1962,0;0,5.6962,0;-2.433,6.6782,0;-1.567,7.1782,0;-1.433,3.2141,0;-.567,3.7141,0;-.067,2.8481,0;-.933,2.3481,0;-1.067,6.3122,0;-1.933,5.8122,0;-2.5,-3.4641,0;

Duplicates DB16291

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16291.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16291.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16291.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	UUBHZHZSIKRVIV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	3.68
logP	5.9927
PSA	37.3
MR	97.6558
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.48131
PM7_Total_Energy_ev	-3452.10666
PM7_Electronic_Energy_ev	-27234.20241
PM7_Dipole_Debye	5.04353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	355.43
PM7_COSMO_Volue_cubic_ang	445.44
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.8379066597230733
OPENEYE_Name	(2~{E},4~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
SMILES	C(=CC(=CC(=O)O)C)C=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CC=CC(=CC(=O)O)C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+
AuxInfo	1/1/N:14,15,16,13,12,17,18,1,5,20,6,19,3,2,4,9,10,8,7,11,21,22/E:(1,2)(21,22)/F:14,15,16,13,12,17,18,1,5,20,6,19,3,2,4,9,10,8,7,11,22,21/E:(1,2)/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s2w4;w3;d5;w6;s4;s7;s8;s9;s9;s10;s5;s6;s8s18;s10s17;d11;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-2.5,7.7942,0;-1.5,4.3301,0;0,-1.7321,0;0,1.7321,0;-2,8.6603,0;-1,5.1962,0;-1.5,-2.5981,0;1,-1.7321,0;1,1.7321,0;-2.5,9.5263,0;-1,8.6603,0;0,5.1962,0;-2,6.9282,0;-1,3.4641,0;-.5,2.5981,0;-1.5,6.0622,0;-2,-1.7321,0;-2,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-3.0311,0;-3,7.7942,0;-2,4.3301,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;1,1.2321,0;1.5,1.7321,0;1,2.2321,0;-2.933,9.2763,0;-2.067,9.7763,0;-2.75,9.9593,0;-1,8.1603,0;-1,9.1603,0;-.5,8.6603,0;0,4.6962,0;.5,5.1962,0;0,5.6962,0;-2.433,6.6782,0;-1.567,7.1782,0;-1.433,3.2141,0;-.567,3.7141,0;-.067,2.8481,0;-.933,2.3481,0;-1.067,6.3122,0;-1.933,5.8122,0;-2.5,-3.4641,0;
Duplicates	DB16291
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16291.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16291.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16291.sdf