CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36045 (11724)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey RUDAIQLQFUMSCE-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 -97.6091

PM7_Total_Energy_ev -3479.31454

PM7_Electronic_Energy_ev -27581.84528

PM7_Dipole_Debye 1.71767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 372.16

PM7_COSMO_Volue_cubic_ang 458.12

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.356

PM7_Electronigativity_ev 4.356

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.2718793103448274

OPENEYE_Name (6~{E},8~{E},10~{E},14~{E})-icosa-6,8,10,14-tetraenoic acid

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

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

AuxInfo 1/1/N:10,16,20,18,14,8,7,13,11,5,3,1,2,4,6,12,17,19,15,9,21,22/E:(21,22)/F:10,16,20,18,14,8,7,13,11,5,3,1,2,4,6,12,17,19,15,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s5;s6;s7s11;s8;s9;s10;s12;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;0,1.7321,0;-.5,-2.5981,0;-1.5,4.3301,0;-1,5.1962,0;2,-6.9282,0;-3.5,9.5263,0;-.5,2.5981,0;0,-3.4641,0;-1,3.4641,0;-1.5,6.0622,0;1.5,-6.0622,0;-3,8.6603,0;.5,-4.3301,0;-2,6.9282,0;1,-5.1962,0;-2.5,7.7942,0;1.5,-7.7942,0;3,-6.9282,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-2,4.3301,0;-.5,5.1962,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.75,9.9593,0;-.933,2.3481,0;-.067,2.8481,0;.433,-3.2141,0;-.433,-3.7141,0;-.567,3.7141,0;-1.433,3.2141,0;-1.933,5.8122,0;-1.067,6.3122,0;1.067,-6.3122,0;1.933,-5.8122,0;-2.567,8.9103,0;-3.433,8.4103,0;.933,-4.0801,0;.067,-4.5801,0;-2.433,6.6782,0;-1.567,7.1782,0;.567,-5.4462,0;1.433,-4.9462,0;-2.067,8.0442,0;-2.933,7.5442,0;3.25,-7.3612,0;

Duplicates ChEBI36045

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36045.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36045.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36045.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	RUDAIQLQFUMSCE-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	-97.6091
PM7_Total_Energy_ev	-3479.31454
PM7_Electronic_Energy_ev	-27581.84528
PM7_Dipole_Debye	1.71767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	372.16
PM7_COSMO_Volue_cubic_ang	458.12
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.356
PM7_Electronigativity_ev	4.356
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.2718793103448274
OPENEYE_Name	(6~{E},8~{E},10~{E},14~{E})-icosa-6,8,10,14-tetraenoic acid
SMILES	C(=CC=CCCCCC(=O)O)C=CCCC=CCCCCC
Canonical_SMILES	CCCCC/C=C/CC/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/h6-7,10-15H,2-5,8-9,16-19H2,1H3,(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/h6-7,10-15H,2-5,8-9,16-19H2,1H3,(H,21,22)/b7-6+,11-10+,13-12+,15-14+
AuxInfo	1/1/N:10,16,20,18,14,8,7,13,11,5,3,1,2,4,6,12,17,19,15,9,21,22/E:(21,22)/F:10,16,20,18,14,8,7,13,11,5,3,1,2,4,6,12,17,19,15,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s5;s6;s7s11;s8;s9;s10;s12;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;0,1.7321,0;-.5,-2.5981,0;-1.5,4.3301,0;-1,5.1962,0;2,-6.9282,0;-3.5,9.5263,0;-.5,2.5981,0;0,-3.4641,0;-1,3.4641,0;-1.5,6.0622,0;1.5,-6.0622,0;-3,8.6603,0;.5,-4.3301,0;-2,6.9282,0;1,-5.1962,0;-2.5,7.7942,0;1.5,-7.7942,0;3,-6.9282,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-2,4.3301,0;-.5,5.1962,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.75,9.9593,0;-.933,2.3481,0;-.067,2.8481,0;.433,-3.2141,0;-.433,-3.7141,0;-.567,3.7141,0;-1.433,3.2141,0;-1.933,5.8122,0;-1.067,6.3122,0;1.067,-6.3122,0;1.933,-5.8122,0;-2.567,8.9103,0;-3.433,8.4103,0;.933,-4.0801,0;.067,-4.5801,0;-2.433,6.6782,0;-1.567,7.1782,0;.567,-5.4462,0;1.433,-4.9462,0;-2.067,8.0442,0;-2.933,7.5442,0;3.25,-7.3612,0;
Duplicates	ChEBI36045
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36045.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36045.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36045.sdf