CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189008 (103283)

Formula C₁₆H₂₄O₂

MW 248.36

InChIKey AJOUVFQEKMCFLL-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 15

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 0

XLogP3 0

XLogP 4.75

logP 4.3275

PSA 37.3

MR 78.0118

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.1185

PM7_Total_Energy_ev -2879.27673

PM7_Electronic_Energy_ev -18256.93055

PM7_Dipole_Debye 1.98205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev 0.288

PM7_COSMO_Area_square_ang 342.24

PM7_COSMO_Volue_cubic_ang 354.68

PM7_Electron_Affinity_ev -0.288

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 9.635

PM7_Global_Hardness_ev 4.8175

PM7_Global_Softness_ev 0.2075765438505449

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.204375

PM7_Electrophilicity_ev 2.12935861442657

OPENEYE_Name (6~{Z},10~{E})-hexadeca-6,10-dien-8-ynoic acid

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

Canonical_SMILES CCCCC/C=C/C#C/C=CCCCCC(=O)O

InChI 1/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,10-11H,2-5,12-15H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,10-11H,2-5,12-15H2,1H3,(H,17,18)/b7-6+,11-10-

AuxInfo 1/1/N:8,12,16,14,10,6,4,2,1,3,5,9,13,15,11,7,17,18/E:(17,18)/F:8,12,16,14,10,6,4,2,1,3,5,9,13,15,11,7,18,17/rA:42nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;w3;w4;;;s5;s6;s7;s8;s9;s10;s11s13;s12s14;d7;s7;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;2.5,.866,0;-6.5,-.866,0;7.5,.866,0;-2.5,-.866,0;3.5,.866,0;-5.5,-.866,0;6.5,.866,0;-3.5,-.866,0;4.5,.866,0;-4.5,-.866,0;5.5,.866,0;-7,0,0;-7,-1.732,0;-1.25,.433,0;2.25,-.433,0;-1.25,-1.299,0;2.25,1.299,0;7.5,1.366,0;7.5,.366,0;8,.866,0;-2.5,-1.366,0;-2.5,-.366,0;3.5,1.366,0;3.5,.366,0;-5.5,-.366,0;-5.5,-1.366,0;6.5,.366,0;6.5,1.366,0;-3.5,-1.366,0;-3.5,-.366,0;4.5,1.366,0;4.5,.366,0;-4.5,-.366,0;-4.5,-1.366,0;5.5,.366,0;5.5,1.366,0;-7.5,-1.732,0;

Duplicates ChEBI189008

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189008.sdf

Formula	C₁₆H₂₄O₂
MW	248.36
InChIKey	AJOUVFQEKMCFLL-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	15
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	0
XLogP3	0
XLogP	4.75
logP	4.3275
PSA	37.3
MR	78.0118
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.1185
PM7_Total_Energy_ev	-2879.27673
PM7_Electronic_Energy_ev	-18256.93055
PM7_Dipole_Debye	1.98205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	0.288
PM7_COSMO_Area_square_ang	342.24
PM7_COSMO_Volue_cubic_ang	354.68
PM7_Electron_Affinity_ev	-0.288
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	9.635
PM7_Global_Hardness_ev	4.8175
PM7_Global_Softness_ev	0.2075765438505449
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.204375
PM7_Electrophilicity_ev	2.12935861442657
OPENEYE_Name	(6~{Z},10~{E})-hexadeca-6,10-dien-8-ynoic acid
SMILES	C(#CC=CCCCCC)C=CCCCCC(=O)O
Canonical_SMILES	CCCCC/C=C/C#C/C=CCCCCC(=O)O
InChI	1/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,10-11H,2-5,12-15H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,10-11H,2-5,12-15H2,1H3,(H,17,18)/b7-6+,11-10-
AuxInfo	1/1/N:8,12,16,14,10,6,4,2,1,3,5,9,13,15,11,7,17,18/E:(17,18)/F:8,12,16,14,10,6,4,2,1,3,5,9,13,15,11,7,18,17/rA:42nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;s2;w3;w4;;;s5;s6;s7;s8;s9;s10;s11s13;s12s14;d7;s7;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;2.5,.866,0;-6.5,-.866,0;7.5,.866,0;-2.5,-.866,0;3.5,.866,0;-5.5,-.866,0;6.5,.866,0;-3.5,-.866,0;4.5,.866,0;-4.5,-.866,0;5.5,.866,0;-7,0,0;-7,-1.732,0;-1.25,.433,0;2.25,-.433,0;-1.25,-1.299,0;2.25,1.299,0;7.5,1.366,0;7.5,.366,0;8,.866,0;-2.5,-1.366,0;-2.5,-.366,0;3.5,1.366,0;3.5,.366,0;-5.5,-.366,0;-5.5,-1.366,0;6.5,.366,0;6.5,1.366,0;-3.5,-1.366,0;-3.5,-.366,0;4.5,1.366,0;4.5,.366,0;-4.5,-.366,0;-4.5,-1.366,0;5.5,.366,0;5.5,1.366,0;-7.5,-1.732,0;
Duplicates	ChEBI189008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189008.sdf