CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180034 (95949)

Formula C₂₂H₄₂O₂

MW 338.57

InChIKey KPGGPQIHJCHVLZ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 20

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 8.09

logP 7.6689

PSA 37.3

MR 109.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.97662

PM7_Total_Energy_ev -3862.21955

PM7_Electronic_Energy_ev -31439.8392

PM7_Dipole_Debye 1.74421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev 0.797

PM7_COSMO_Area_square_ang 448.79

PM7_COSMO_Volue_cubic_ang 516.68

PM7_Electron_Affinity_ev -0.797

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 10.426

PM7_Global_Hardness_ev 5.213

PM7_Global_Softness_ev 0.1918281220026856

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -1.30325

PM7_Electrophilicity_ev 1.8704254747746019

OPENEYE_Name (~{Z})-docos-15-enoic acid

SMILES C(=CCCCCCCCCCCCCCC(=O)O)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCCCCCC(=O)O

InChI 1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8H,2-6,9-21H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8H,2-6,9-21H2,1H3,(H,23,24)/b8-7-

AuxInfo 1/1/N:4,8,12,13,9,5,1,2,6,10,14,16,18,20,22,21,19,17,15,11,7,3,23,24/E:(23,24)/F:4,8,12,13,9,5,1,2,6,10,14,16,18,20,22,21,19,17,15,11,7,3,24,23/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s12;s10;s11;s14;s15;s16;s17;s18;s19;s20s21;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;6.5,-12.9904,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;6,-12.1244,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;5.5,-11.2583,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;5,-10.3923,0;1.5,-4.3301,0;4.5,-9.5263,0;2,-5.1962,0;4,-8.6603,0;2.5,-6.0622,0;3.5,-7.7942,0;3,-6.9282,0;6,-13.8564,0;7.5,-12.9904,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.567,-12.3744,0;6.433,-11.8744,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;5.067,-11.5083,0;5.933,-11.0083,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;4.567,-10.6423,0;5.433,-10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;4.067,-9.7763,0;4.933,-9.2763,0;2.433,-4.9462,0;1.567,-5.4462,0;3.567,-8.9103,0;4.433,-8.4103,0;2.933,-5.8122,0;2.067,-6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;3.433,-6.6782,0;2.567,-7.1782,0;7.75,-13.4234,0;

Duplicates ChEBI180034;ChEBI180035

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180034.sdf

Formula	C₂₂H₄₂O₂
MW	338.57
InChIKey	KPGGPQIHJCHVLZ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	20
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	8.09
logP	7.6689
PSA	37.3
MR	109.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.97662
PM7_Total_Energy_ev	-3862.21955
PM7_Electronic_Energy_ev	-31439.8392
PM7_Dipole_Debye	1.74421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	0.797
PM7_COSMO_Area_square_ang	448.79
PM7_COSMO_Volue_cubic_ang	516.68
PM7_Electron_Affinity_ev	-0.797
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	10.426
PM7_Global_Hardness_ev	5.213
PM7_Global_Softness_ev	0.1918281220026856
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-1.30325
PM7_Electrophilicity_ev	1.8704254747746019
OPENEYE_Name	(~{Z})-docos-15-enoic acid
SMILES	C(=CCCCCCCCCCCCCCC(=O)O)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCCCCCC(=O)O
InChI	1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8H,2-6,9-21H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8H,2-6,9-21H2,1H3,(H,23,24)/b8-7-
AuxInfo	1/1/N:4,8,12,13,9,5,1,2,6,10,14,16,18,20,22,21,19,17,15,11,7,3,23,24/E:(23,24)/F:4,8,12,13,9,5,1,2,6,10,14,16,18,20,22,21,19,17,15,11,7,3,24,23/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s12;s10;s11;s14;s15;s16;s17;s18;s19;s20s21;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;6.5,-12.9904,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;6,-12.1244,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;5.5,-11.2583,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;5,-10.3923,0;1.5,-4.3301,0;4.5,-9.5263,0;2,-5.1962,0;4,-8.6603,0;2.5,-6.0622,0;3.5,-7.7942,0;3,-6.9282,0;6,-13.8564,0;7.5,-12.9904,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.567,-12.3744,0;6.433,-11.8744,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;5.067,-11.5083,0;5.933,-11.0083,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;4.567,-10.6423,0;5.433,-10.1423,0;1.933,-4.0801,0;1.067,-4.5801,0;4.067,-9.7763,0;4.933,-9.2763,0;2.433,-4.9462,0;1.567,-5.4462,0;3.567,-8.9103,0;4.433,-8.4103,0;2.933,-5.8122,0;2.067,-6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;3.433,-6.6782,0;2.567,-7.1782,0;7.75,-13.4234,0;
Duplicates	ChEBI180034;ChEBI180035
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180034.sdf