CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36040 (11722)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey DWPVTYBWOACIHU-PKSOQXRJNA-N

Entry_Date 2023-11-01

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 5.54

logP 6.2167

PSA 37.3

MR 98.1298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.26801

PM7_Total_Energy_ev -3479.2953

PM7_Electronic_Energy_ev -26871.43712

PM7_Dipole_Debye 1.75003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev 0.217

PM7_COSMO_Area_square_ang 405.75

PM7_COSMO_Volue_cubic_ang 458.53

PM7_Electron_Affinity_ev -0.217

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 2.083378961986712

OPENEYE_Name (6~{E},8~{E},11~{E},14~{E})-icosa-6,8,11,14-tetraenoic acid

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

Canonical_SMILES CCCCC/C=C/C/C=C/C/C=C/C=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/h6-7,9-10,12-15H,2-5,8,11,16-19H2,1H3,(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/h6-7,9-10,12-15H,2-5,8,11,16-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,15-14+

AuxInfo 1/1/N:10,16,20,18,14,8,7,12,6,5,11,3,1,2,4,13,17,19,15,9,21,22/E:(21,22)/F:10,16,20,18,14,8,7,12,6,5,11,3,1,2,4,13,17,19,15,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s4;s8;s9;s10;s13;s14;s15s17;s16s18;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:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,3.4641,0;1,5.1962,0;.5,6.0622,0;-2.5,-6.0622,0;3,10.3923,0;0,1.7321,0;.5,4.3301,0;-.5,-2.5981,0;1,6.9282,0;-2,-5.1962,0;2.5,9.5263,0;-1,-3.4641,0;1.5,7.7942,0;-1.5,-4.3301,0;2,8.6603,0;-3.5,-6.0622,0;-2,-6.9282,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1,2.5981,0;-.5,3.4641,0;1.5,5.1962,0;0,6.0622,0;3.433,10.1423,0;2.567,10.6423,0;3.25,10.8253,0;.433,1.4821,0;-.433,1.9821,0;.933,4.0801,0;.067,4.5801,0;-.067,-2.8481,0;-.933,-2.3481,0;1.433,6.6782,0;.567,7.1782,0;-2.433,-4.9462,0;-1.567,-5.4462,0;2.067,9.7763,0;2.933,9.2763,0;-.567,-3.7141,0;-1.433,-3.2141,0;1.933,7.5442,0;1.067,8.0442,0;-1.933,-4.0801,0;-1.067,-4.5801,0;1.567,8.9103,0;2.433,8.4103,0;-2.25,-7.3612,0;

Duplicates ChEBI36040

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36040.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36040.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36040.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	DWPVTYBWOACIHU-PKSOQXRJNA-N
Entry_Date	2023-11-01
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	5.54
logP	6.2167
PSA	37.3
MR	98.1298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.26801
PM7_Total_Energy_ev	-3479.2953
PM7_Electronic_Energy_ev	-26871.43712
PM7_Dipole_Debye	1.75003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	0.217
PM7_COSMO_Area_square_ang	405.75
PM7_COSMO_Volue_cubic_ang	458.53
PM7_Electron_Affinity_ev	-0.217
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	2.083378961986712
OPENEYE_Name	(6~{E},8~{E},11~{E},14~{E})-icosa-6,8,11,14-tetraenoic acid
SMILES	C(=CCC=CCC=CCCCCC)C=CCCCCC(=O)O
Canonical_SMILES	CCCCC/C=C/C/C=C/C/C=C/C=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/h6-7,9-10,12-15H,2-5,8,11,16-19H2,1H3,(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/h6-7,9-10,12-15H,2-5,8,11,16-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,15-14+
AuxInfo	1/1/N:10,16,20,18,14,8,7,12,6,5,11,3,1,2,4,13,17,19,15,9,21,22/E:(21,22)/F:10,16,20,18,14,8,7,12,6,5,11,3,1,2,4,13,17,19,15,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s4;s8;s9;s10;s13;s14;s15s17;s16s18;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:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,3.4641,0;1,5.1962,0;.5,6.0622,0;-2.5,-6.0622,0;3,10.3923,0;0,1.7321,0;.5,4.3301,0;-.5,-2.5981,0;1,6.9282,0;-2,-5.1962,0;2.5,9.5263,0;-1,-3.4641,0;1.5,7.7942,0;-1.5,-4.3301,0;2,8.6603,0;-3.5,-6.0622,0;-2,-6.9282,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1,2.5981,0;-.5,3.4641,0;1.5,5.1962,0;0,6.0622,0;3.433,10.1423,0;2.567,10.6423,0;3.25,10.8253,0;.433,1.4821,0;-.433,1.9821,0;.933,4.0801,0;.067,4.5801,0;-.067,-2.8481,0;-.933,-2.3481,0;1.433,6.6782,0;.567,7.1782,0;-2.433,-4.9462,0;-1.567,-5.4462,0;2.067,9.7763,0;2.933,9.2763,0;-.567,-3.7141,0;-1.433,-3.2141,0;1.933,7.5442,0;1.067,8.0442,0;-1.933,-4.0801,0;-1.067,-4.5801,0;1.567,8.9103,0;2.433,8.4103,0;-2.25,-7.3612,0;
Duplicates	ChEBI36040
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36040.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36040.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36040.sdf