CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191027 (104892)

Formula C₂₂H₃₆O₂

MW 332.53

InChIKey DFNQVYRKLOONGO-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 21

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 5.71

logP 6.9969

PSA 37.3

MR 107.744

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.61944

PM7_Total_Energy_ev -3779.05957

PM7_Electronic_Energy_ev -32316.59873

PM7_Dipole_Debye 1.80812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 395.47

PM7_COSMO_Volue_cubic_ang 526.87

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 10.202

PM7_Global_Hardness_ev 5.101

PM7_Global_Softness_ev 0.19603999215840032

PM7_Chemical_Potential_ev -4.299

PM7_Electronigativity_ev 4.299

PM7_Back_Donation_Energy_ev -1.27525

PM7_Electrophilicity_ev 1.8115468535581258

OPENEYE_Name (4~{Z},10~{E},13~{E},16~{E})-docosa-4,10,13,16-tetraenoic acid

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

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

InChI 1/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17,20-21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17,20-21H2,1H3,(H,23,24)/b7-6+,10-9+,13-12+,19-18-

AuxInfo 1/1/N:10,18,22,20,15,6,4,12,2,1,11,3,5,14,19,21,16,8,7,13,17,9,23,24/E:(23,24)/F:10,18,22,20,15,6,4,12,2,1,11,3,5,14,19,21,16,8,7,13,17,9,24,23/rA:60nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1s3;s2s4;s7;s5;s6;s8;s9s13;s10;s14;s15;s16s19;s18s20;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;s21;s21;s22;s22;s24;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-2.5,7.7942,0;-3,6.9282,0;-4,10.3923,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-3,8.6603,0;-1,3.4641,0;-2.5,-2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-1,-5.1962,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-1.5,-4.3301,0;-3.5,11.2583,0;-5,10.3923,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-2,7.7942,0;-3.5,6.9282,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.433,8.4103,0;-2.567,8.9103,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-5.25,10.8253,0;

Duplicates ChEBI191027

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191027.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191027.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191027.sdf

Formula	C₂₂H₃₆O₂
MW	332.53
InChIKey	DFNQVYRKLOONGO-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	21
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	5.71
logP	6.9969
PSA	37.3
MR	107.744
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.61944
PM7_Total_Energy_ev	-3779.05957
PM7_Electronic_Energy_ev	-32316.59873
PM7_Dipole_Debye	1.80812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	395.47
PM7_COSMO_Volue_cubic_ang	526.87
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	10.202
PM7_Global_Hardness_ev	5.101
PM7_Global_Softness_ev	0.19603999215840032
PM7_Chemical_Potential_ev	-4.299
PM7_Electronigativity_ev	4.299
PM7_Back_Donation_Energy_ev	-1.27525
PM7_Electrophilicity_ev	1.8115468535581258
OPENEYE_Name	(4~{Z},10~{E},13~{E},16~{E})-docosa-4,10,13,16-tetraenoic acid
SMILES	C(=CCC=CCCCCC)CC=CCCCCC=CCCC(=O)O
Canonical_SMILES	CCCCC/C=C/C/C=C/C/C=C/CCCC/C=CCCC(=O)O
InChI	1/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17,20-21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17,20-21H2,1H3,(H,23,24)/b7-6+,10-9+,13-12+,19-18-
AuxInfo	1/1/N:10,18,22,20,15,6,4,12,2,1,11,3,5,14,19,21,16,8,7,13,17,9,23,24/E:(23,24)/F:10,18,22,20,15,6,4,12,2,1,11,3,5,14,19,21,16,8,7,13,17,9,24,23/rA:60nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1s3;s2s4;s7;s5;s6;s8;s9s13;s10;s14;s15;s16s19;s18s20;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;s21;s21;s22;s22;s24;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-2.5,7.7942,0;-3,6.9282,0;-4,10.3923,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-3,8.6603,0;-1,3.4641,0;-2.5,-2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-1,-5.1962,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-1.5,-4.3301,0;-3.5,11.2583,0;-5,10.3923,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-2,7.7942,0;-3.5,6.9282,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.433,8.4103,0;-2.567,8.9103,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.067,9.7763,0;-3.933,9.2763,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-5.25,10.8253,0;
Duplicates	ChEBI191027
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191027.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191027.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191027.sdf