CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186616 (101128)

Formula C₂₂H₃₆O₂

MW 332.53

InChIKey UOFNKTZBIIBWQR-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 -101.58576

PM7_Total_Energy_ev -3778.92751

PM7_Electronic_Energy_ev -32281.72904

PM7_Dipole_Debye 1.60334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev 0.796

PM7_COSMO_Area_square_ang 395.87

PM7_COSMO_Volue_cubic_ang 510.89

PM7_Electron_Affinity_ev -0.796

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 10.415

PM7_Global_Hardness_ev 5.2075

PM7_Global_Softness_ev 0.19203072491598655

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -1.301875

PM7_Electrophilicity_ev 1.8685868698991839

OPENEYE_Name (7~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,13,16,19-tetraenoic acid

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

Canonical_SMILES CC/C=CC/C=CC/C=CCCCC/C=CCCCCCC(=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/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-21H2,1H3,(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/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,16-15-

AuxInfo 1/1/N:10,13,5,3,11,1,2,12,4,6,14,18,19,15,7,8,16,20,22,21,17,9,23,24/E:(23,24)/F:10,13,5,3,11,1,2,12,4,6,14,18,19,15,7,8,16,20,22,21,17,9,24,23/rA:60nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1s3;s2s4;s5s10;s6;s7;s8;s9;s14;s15s18;s16;s17;s20s21;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;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;2.5,-7.7942,0;2,-8.6603,0;5,-13.8564,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;2,-6.9282,0;2.5,-9.5263,0;4.5,-12.9904,0;1,-5.1962,0;1.5,-6.0622,0;3,-10.3923,0;4,-12.1244,0;3.5,-11.2583,0;4.5,-14.7224,0;6,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;3,-7.7942,0;1.5,-8.6603,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;1.567,-7.1782,0;2.433,-6.6782,0;2.933,-9.2763,0;2.067,-9.7763,0;4.067,-13.2404,0;4.933,-12.7404,0;1.433,-4.9462,0;.567,-5.4462,0;1.067,-6.3122,0;1.933,-5.8122,0;3.433,-10.1423,0;2.567,-10.6423,0;3.567,-12.3744,0;4.433,-11.8744,0;3.933,-11.0083,0;3.067,-11.5083,0;6.25,-14.2894,0;

Duplicates ChEBI186616

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186616.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186616.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186616.sdf

Formula	C₂₂H₃₆O₂
MW	332.53
InChIKey	UOFNKTZBIIBWQR-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	-101.58576
PM7_Total_Energy_ev	-3778.92751
PM7_Electronic_Energy_ev	-32281.72904
PM7_Dipole_Debye	1.60334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	0.796
PM7_COSMO_Area_square_ang	395.87
PM7_COSMO_Volue_cubic_ang	510.89
PM7_Electron_Affinity_ev	-0.796
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	10.415
PM7_Global_Hardness_ev	5.2075
PM7_Global_Softness_ev	0.19203072491598655
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-1.301875
PM7_Electrophilicity_ev	1.8685868698991839
OPENEYE_Name	(7~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,13,16,19-tetraenoic acid
SMILES	C(=CCC=CCCCCC=CCCCCCC(=O)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCC/C=CCCCCCC(=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/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-21H2,1H3,(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/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,16-15-
AuxInfo	1/1/N:10,13,5,3,11,1,2,12,4,6,14,18,19,15,7,8,16,20,22,21,17,9,23,24/E:(23,24)/F:10,13,5,3,11,1,2,12,4,6,14,18,19,15,7,8,16,20,22,21,17,9,24,23/rA:60nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s1s3;s2s4;s5s10;s6;s7;s8;s9;s14;s15s18;s16;s17;s20s21;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;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;2.5,-7.7942,0;2,-8.6603,0;5,-13.8564,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;2,-6.9282,0;2.5,-9.5263,0;4.5,-12.9904,0;1,-5.1962,0;1.5,-6.0622,0;3,-10.3923,0;4,-12.1244,0;3.5,-11.2583,0;4.5,-14.7224,0;6,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;3,-7.7942,0;1.5,-8.6603,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;1.567,-7.1782,0;2.433,-6.6782,0;2.933,-9.2763,0;2.067,-9.7763,0;4.067,-13.2404,0;4.933,-12.7404,0;1.433,-4.9462,0;.567,-5.4462,0;1.067,-6.3122,0;1.933,-5.8122,0;3.433,-10.1423,0;2.567,-10.6423,0;3.567,-12.3744,0;4.433,-11.8744,0;3.933,-11.0083,0;3.067,-11.5083,0;6.25,-14.2894,0;
Duplicates	ChEBI186616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186616.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186616.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186616.sdf