CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192109 (105773)

Formula C₂₂H₃₈O₂

MW 334.54

InChIKey OEPMAZVWYGAFLM-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 18

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 6.78

logP 7.2209

PSA 37.3

MR 108.218

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.49593

PM7_Total_Energy_ev -3806.74115

PM7_Electronic_Energy_ev -33339.2078

PM7_Dipole_Debye 2.00674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 403.55

PM7_COSMO_Volue_cubic_ang 499.57

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 10.125

PM7_Global_Hardness_ev 5.0625

PM7_Global_Softness_ev 0.19753086419753085

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -1.265625

PM7_Electrophilicity_ev 1.801202

OPENEYE_Name (7~{Z},10~{Z},13~{E})-docosa-7,10,13-trienoic acid

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

Canonical_SMILES CCCCCCCC/C=C/C/C=CC/C=CCCCCCC(=O)O

InChI 1/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,12-13,15-16H,2-8,11,14,17-21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,12-13,15-16H,2-8,11,14,17-21H2,1H3,(H,23,24)/b10-9+,13-12-,16-15-

AuxInfo 1/1/N:8,14,18,21,22,20,16,12,6,4,10,2,1,9,3,5,11,15,19,17,13,7,23,24/E:(23,24)/F:8,14,18,21,22,20,16,12,6,4,10,2,1,9,3,5,11,15,19,17,13,7,24,23/rA:62nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14;s15s17;s16;s18;s20s21;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;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;-3.5,7.7942,0;-8,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-3,6.9282,0;-7,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-2.5,6.0622,0;-6,-3.4641,0;-2,5.1962,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-3,8.6603,0;-4.5,7.7942,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-2.567,7.1782,0;-3.433,6.6782,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-2.067,6.3122,0;-2.933,5.8122,0;-6,-3.9641,0;-6,-2.9641,0;-2.433,4.9462,0;-1.567,5.4462,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-4.75,8.2272,0;

Duplicates ChEBI192109

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192109.sdf

Formula	C₂₂H₃₈O₂
MW	334.54
InChIKey	OEPMAZVWYGAFLM-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	18
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	6.78
logP	7.2209
PSA	37.3
MR	108.218
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.49593
PM7_Total_Energy_ev	-3806.74115
PM7_Electronic_Energy_ev	-33339.2078
PM7_Dipole_Debye	2.00674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	403.55
PM7_COSMO_Volue_cubic_ang	499.57
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	10.125
PM7_Global_Hardness_ev	5.0625
PM7_Global_Softness_ev	0.19753086419753085
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-1.265625
PM7_Electrophilicity_ev	1.801202
OPENEYE_Name	(7~{Z},10~{Z},13~{E})-docosa-7,10,13-trienoic acid
SMILES	C(=CCC=CCCCCCCCC)CC=CCCCCCC(=O)O
Canonical_SMILES	CCCCCCCC/C=C/C/C=CC/C=CCCCCCC(=O)O
InChI	1/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,12-13,15-16H,2-8,11,14,17-21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,12-13,15-16H,2-8,11,14,17-21H2,1H3,(H,23,24)/b10-9+,13-12-,16-15-
AuxInfo	1/1/N:8,14,18,21,22,20,16,12,6,4,10,2,1,9,3,5,11,15,19,17,13,7,23,24/E:(23,24)/F:8,14,18,21,22,20,16,12,6,4,10,2,1,9,3,5,11,15,19,17,13,7,24,23/rA:62nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14;s15s17;s16;s18;s20s21;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;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;-3.5,7.7942,0;-8,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-3,6.9282,0;-7,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-2.5,6.0622,0;-6,-3.4641,0;-2,5.1962,0;-3,-3.4641,0;-5,-3.4641,0;-4,-3.4641,0;-3,8.6603,0;-4.5,7.7942,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-2.567,7.1782,0;-3.433,6.6782,0;-7,-3.9641,0;-7,-2.9641,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-2.067,6.3122,0;-2.933,5.8122,0;-6,-3.9641,0;-6,-2.9641,0;-2.433,4.9462,0;-1.567,5.4462,0;-3,-2.9641,0;-3,-3.9641,0;-5,-3.9641,0;-5,-2.9641,0;-4,-2.9641,0;-4,-3.9641,0;-4.75,8.2272,0;
Duplicates	ChEBI192109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192109.sdf