CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191493_p0 (105289)

Formula C₁₈H₂₆O₂

MW 274.4

InChIKey KDVOULUCGQGVQH-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 12

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 5.63

logP 4.8837

PSA 37.3

MR 87.1518

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.10907

PM7_Total_Energy_ev -3151.58457

PM7_Electronic_Energy_ev -23474.68513

PM7_Dipole_Debye 2.41307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 329.13

PM7_COSMO_Volue_cubic_ang 398.12

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.499

PM7_Electronigativity_ev 4.499

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.397086807200379

OPENEYE_Name (10~{Z},14~{E},16~{E})-octadeca-10,14,16-trien-12-ynoic acid

SMILES C(#CC=CCCCCCCCCC(=O)O)C=CC=CC

Canonical_SMILES C/C=CC=CC#C/C=CCCCCCCCCC(=O)O

InChI 1/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-9H,10-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-9H,10-17H2,1H3,(H,19,20)/b3-2+,5-4+,9-8-

AuxInfo 1/1/N:10,8,6,5,3,1,2,4,7,11,13,15,17,18,16,14,12,9,19,20/E:(19,20)/F:10,8,6,5,3,1,2,4,7,11,13,15,17,18,16,14,12,9,20,19/rA:46nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;w3;s5;w4;w6;;s8;s7;s9;s11;s12;s13;s14;s15;s16s17;d9;s9;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;s20;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;-1,-1.7321,0;2.5,.866,0;-1.5,-2.5981,0;11.5,.866,0;-1,-3.4641,0;3.5,.866,0;10.5,.866,0;4.5,.866,0;9.5,.866,0;5.5,.866,0;8.5,.866,0;6.5,.866,0;7.5,.866,0;12,0,0;12,1.732,0;-1.25,.433,0;2.25,-.433,0;-2,-.866,0;-.5,-1.7321,0;2.25,1.299,0;-2,-2.5981,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.75,-3.8971,0;3.5,1.366,0;3.5,.366,0;10.5,.366,0;10.5,1.366,0;4.5,1.366,0;4.5,.366,0;9.5,.366,0;9.5,1.366,0;5.5,1.366,0;5.5,.366,0;8.5,.366,0;8.5,1.366,0;6.5,1.366,0;6.5,.366,0;7.5,.366,0;7.5,1.366,0;12.5,1.732,0;

Duplicates ChEBI191493_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191493_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191493_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191493_p0.sdf

Formula	C₁₈H₂₆O₂
MW	274.4
InChIKey	KDVOULUCGQGVQH-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	12
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	5.63
logP	4.8837
PSA	37.3
MR	87.1518
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.10907
PM7_Total_Energy_ev	-3151.58457
PM7_Electronic_Energy_ev	-23474.68513
PM7_Dipole_Debye	2.41307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	329.13
PM7_COSMO_Volue_cubic_ang	398.12
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.499
PM7_Electronigativity_ev	4.499
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.397086807200379
OPENEYE_Name	(10~{Z},14~{E},16~{E})-octadeca-10,14,16-trien-12-ynoic acid
SMILES	C(#CC=CCCCCCCCCC(=O)O)C=CC=CC
Canonical_SMILES	C/C=CC=CC#C/C=CCCCCCCCCC(=O)O
InChI	1/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-9H,10-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-9H,10-17H2,1H3,(H,19,20)/b3-2+,5-4+,9-8-
AuxInfo	1/1/N:10,8,6,5,3,1,2,4,7,11,13,15,17,18,16,14,12,9,19,20/E:(19,20)/F:10,8,6,5,3,1,2,4,7,11,13,15,17,18,16,14,12,9,20,19/rA:46nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;w3;s5;w4;w6;;s8;s7;s9;s11;s12;s13;s14;s15;s16s17;d9;s9;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;s20;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;-1,-1.7321,0;2.5,.866,0;-1.5,-2.5981,0;11.5,.866,0;-1,-3.4641,0;3.5,.866,0;10.5,.866,0;4.5,.866,0;9.5,.866,0;5.5,.866,0;8.5,.866,0;6.5,.866,0;7.5,.866,0;12,0,0;12,1.732,0;-1.25,.433,0;2.25,-.433,0;-2,-.866,0;-.5,-1.7321,0;2.25,1.299,0;-2,-2.5981,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.75,-3.8971,0;3.5,1.366,0;3.5,.366,0;10.5,.366,0;10.5,1.366,0;4.5,1.366,0;4.5,.366,0;9.5,.366,0;9.5,1.366,0;5.5,1.366,0;5.5,.366,0;8.5,.366,0;8.5,1.366,0;6.5,1.366,0;6.5,.366,0;7.5,.366,0;7.5,1.366,0;12.5,1.732,0;
Duplicates	ChEBI191493_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191493_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191493_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191493_p0.sdf