CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195346 (108468)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey XCAMQFVZDNYKAX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 17

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 5.05

logP 5.8845

PSA 37.3

MR 89.4638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.58178

PM7_Total_Energy_ev -3234.5893

PM7_Electronic_Energy_ev -25743.1269

PM7_Dipole_Debye 1.92873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev 0.895

PM7_COSMO_Area_square_ang 342.43

PM7_COSMO_Volue_cubic_ang 428.76

PM7_Electron_Affinity_ev -0.895

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 10.485

PM7_Global_Hardness_ev 5.2425

PM7_Global_Softness_ev 0.19074868860276586

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.310625

PM7_Electrophilicity_ev 1.8026472341440152

OPENEYE_Name (8~{Z},15~{Z})-octadeca-8,15-dienoic acid

SMILES C(=CCCCCCC=CCCCCCCC(=O)O)CC

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

InChI 1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,10-11H,2,5-9,12-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,10-11H,2,5-9,12-17H2,1H3,(H,19,20)/b4-3-,11-10-

AuxInfo 1/1/N:6,7,1,2,8,12,16,13,9,3,4,10,14,17,18,15,11,5,19,20/E:(19,20)/F:6,7,1,2,8,12,16,13,9,3,4,10,14,17,18,15,11,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s6;s2;s3;s4;s5;s8;s9;s10;s11;s12s13;s14;s15s17;d5;s5;s1;s2;s3;s4;s6;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;s20;/rC:;-.5,-.866,0;2.5,-6.0622,0;2,-6.9282,0;5.5,-12.9904,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;2,-5.1962,0;2.5,-7.7942,0;5,-12.1244,0;.5,-2.5981,0;1.5,-4.3301,0;3,-8.6603,0;4.5,-11.2583,0;1,-3.4641,0;3.5,-9.5263,0;4,-10.3923,0;5,-13.8564,0;6.5,-12.9904,0;.5,0,0;-1,-.866,0;3,-6.0622,0;1.5,-6.9282,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-7.5442,0;2.067,-8.0442,0;4.567,-12.3744,0;5.433,-11.8744,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-8.4103,0;2.567,-8.9103,0;4.067,-11.5083,0;4.933,-11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;3.933,-9.2763,0;3.067,-9.7763,0;3.567,-10.6423,0;4.433,-10.1423,0;6.75,-13.4234,0;

Duplicates ChEBI195346

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195346.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195346.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195346.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	XCAMQFVZDNYKAX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	17
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	5.05
logP	5.8845
PSA	37.3
MR	89.4638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.58178
PM7_Total_Energy_ev	-3234.5893
PM7_Electronic_Energy_ev	-25743.1269
PM7_Dipole_Debye	1.92873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	0.895
PM7_COSMO_Area_square_ang	342.43
PM7_COSMO_Volue_cubic_ang	428.76
PM7_Electron_Affinity_ev	-0.895
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	10.485
PM7_Global_Hardness_ev	5.2425
PM7_Global_Softness_ev	0.19074868860276586
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.310625
PM7_Electrophilicity_ev	1.8026472341440152
OPENEYE_Name	(8~{Z},15~{Z})-octadeca-8,15-dienoic acid
SMILES	C(=CCCCCCC=CCCCCCCC(=O)O)CC
Canonical_SMILES	CC/C=CCCCCC/C=CCCCCCCC(=O)O
InChI	1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,10-11H,2,5-9,12-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,10-11H,2,5-9,12-17H2,1H3,(H,19,20)/b4-3-,11-10-
AuxInfo	1/1/N:6,7,1,2,8,12,16,13,9,3,4,10,14,17,18,15,11,5,19,20/E:(19,20)/F:6,7,1,2,8,12,16,13,9,3,4,10,14,17,18,15,11,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s6;s2;s3;s4;s5;s8;s9;s10;s11;s12s13;s14;s15s17;d5;s5;s1;s2;s3;s4;s6;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;s20;/rC:;-.5,-.866,0;2.5,-6.0622,0;2,-6.9282,0;5.5,-12.9904,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;2,-5.1962,0;2.5,-7.7942,0;5,-12.1244,0;.5,-2.5981,0;1.5,-4.3301,0;3,-8.6603,0;4.5,-11.2583,0;1,-3.4641,0;3.5,-9.5263,0;4,-10.3923,0;5,-13.8564,0;6.5,-12.9904,0;.5,0,0;-1,-.866,0;3,-6.0622,0;1.5,-6.9282,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-7.5442,0;2.067,-8.0442,0;4.567,-12.3744,0;5.433,-11.8744,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-8.4103,0;2.567,-8.9103,0;4.067,-11.5083,0;4.933,-11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;3.933,-9.2763,0;3.067,-9.7763,0;3.567,-10.6423,0;4.433,-10.1423,0;6.75,-13.4234,0;
Duplicates	ChEBI195346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195346.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195346.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195346.sdf