CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186290 (100834)

Formula C₁₈H₂₈O₂

MW 276.42

InChIKey VTTZLZZKHKSOGQ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

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 6.1

logP 4.7789

PSA 37.3

MR 86.7358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.54401

PM7_Total_Energy_ev -3178.9559

PM7_Electronic_Energy_ev -20282.8426

PM7_Dipole_Debye 2.20955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev 0.498

PM7_COSMO_Area_square_ang 391.51

PM7_COSMO_Volue_cubic_ang 395.37

PM7_Electron_Affinity_ev -0.498

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 10.33

PM7_Global_Hardness_ev 5.165

PM7_Global_Softness_ev 0.1936108422071636

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.29125

PM7_Electrophilicity_ev 2.108508131655373

OPENEYE_Name octadeca-5,7-diynoic acid

SMILES C(#CCCCC(=O)O)C#CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCC#CC#CCCCC(=O)O

InChI 1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-10,15-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-10,15-17H2,1H3,(H,19,20)

AuxInfo 1/1/N:6,10,13,15,17,18,16,14,12,8,4,2,1,3,7,11,9,5,19,20/E:(19,20)/F:6,10,13,15,17,18,16,14,12,8,4,2,1,3,7,11,9,5,20,19/rA:48nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;;s3;s4;s5;s6;s7s9;s8;s10;s12;s13;s14;s15;s16s17;d5;s5;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:;1,0,0;-1,0,0;2,0,0;-5,0,0;3,-9,0;-2,0,0;3,0,0;-4,0,0;3,-8,0;-3,0,0;3,-1,0;3,-7,0;3,-2,0;3,-6,0;3,-3,0;3,-5,0;3,-4,0;-5.5,.866,0;-5.5,-.866,0;3.5,-9,0;2.5,-9,0;3,-9.5,0;-2,-.5,0;-2,.5,0;3.5,0,0;3,.5,0;-4,.5,0;-4,-.5,0;2.5,-8,0;3.5,-8,0;-3,-.5,0;-3,.5,0;3.5,-1,0;2.5,-1,0;2.5,-7,0;3.5,-7,0;3.5,-2,0;2.5,-2,0;2.5,-6,0;3.5,-6,0;3.5,-3,0;2.5,-3,0;2.5,-5,0;3.5,-5,0;3.5,-4,0;2.5,-4,0;-6,-.866,0;

Duplicates ChEBI186290

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186290.sdf

Formula	C₁₈H₂₈O₂
MW	276.42
InChIKey	VTTZLZZKHKSOGQ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
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	6.1
logP	4.7789
PSA	37.3
MR	86.7358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.54401
PM7_Total_Energy_ev	-3178.9559
PM7_Electronic_Energy_ev	-20282.8426
PM7_Dipole_Debye	2.20955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	0.498
PM7_COSMO_Area_square_ang	391.51
PM7_COSMO_Volue_cubic_ang	395.37
PM7_Electron_Affinity_ev	-0.498
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	10.33
PM7_Global_Hardness_ev	5.165
PM7_Global_Softness_ev	0.1936108422071636
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.29125
PM7_Electrophilicity_ev	2.108508131655373
OPENEYE_Name	octadeca-5,7-diynoic acid
SMILES	C(#CCCCC(=O)O)C#CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC#CC#CCCCC(=O)O
InChI	1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-10,15-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-10,15-17H2,1H3,(H,19,20)
AuxInfo	1/1/N:6,10,13,15,17,18,16,14,12,8,4,2,1,3,7,11,9,5,19,20/E:(19,20)/F:6,10,13,15,17,18,16,14,12,8,4,2,1,3,7,11,9,5,20,19/rA:48nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;;s3;s4;s5;s6;s7s9;s8;s10;s12;s13;s14;s15;s16s17;d5;s5;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:;1,0,0;-1,0,0;2,0,0;-5,0,0;3,-9,0;-2,0,0;3,0,0;-4,0,0;3,-8,0;-3,0,0;3,-1,0;3,-7,0;3,-2,0;3,-6,0;3,-3,0;3,-5,0;3,-4,0;-5.5,.866,0;-5.5,-.866,0;3.5,-9,0;2.5,-9,0;3,-9.5,0;-2,-.5,0;-2,.5,0;3.5,0,0;3,.5,0;-4,.5,0;-4,-.5,0;2.5,-8,0;3.5,-8,0;-3,-.5,0;-3,.5,0;3.5,-1,0;2.5,-1,0;2.5,-7,0;3.5,-7,0;3.5,-2,0;2.5,-2,0;2.5,-6,0;3.5,-6,0;3.5,-3,0;2.5,-3,0;2.5,-5,0;3.5,-5,0;3.5,-4,0;2.5,-4,0;-6,-.866,0;
Duplicates	ChEBI186290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186290.sdf