CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183598 (98401)

Formula C₁₆H₂₄O₂

MW 248.36

InChIKey YVVALSGUCTYOJK-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 1

XLogP3 0

XLogP 5.11

logP 3.9987

PSA 37.3

MR 77.1218

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.47759

PM7_Total_Energy_ev -2879.02921

PM7_Electronic_Energy_ev -17566.28025

PM7_Dipole_Debye 2.12956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev 0.635

PM7_COSMO_Area_square_ang 351.8

PM7_COSMO_Volue_cubic_ang 352.79

PM7_Electron_Affinity_ev -0.635

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 10.341

PM7_Global_Hardness_ev 5.1705

PM7_Global_Softness_ev 0.19340489314379652

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.292625

PM7_Electrophilicity_ev 1.9892428440189536

OPENEYE_Name hexadeca-8,10-diynoic acid

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

Canonical_SMILES CCCCCC#CC#CCCCCCCC(=O)O

InChI 1/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-5,10-15H2,1H3,(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/h2-5,10-15H2,1H3,(H,17,18)

AuxInfo 1/1/N:6,10,14,11,7,3,1,2,4,8,12,15,16,13,9,5,17,18/E:(17,18)/F:6,10,14,11,7,3,1,2,4,8,12,15,16,13,9,5,18,17/rA:42nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;;s3;s4;s5;s6;s7;s8;s9;s10s11;s12;s13s15;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;s18;/rC:;1,0,0;-1,0,0;2,0,0;9,0,0;-2,-4,0;-2,0,0;3,0,0;8,0,0;-2,-3,0;-2,-1,0;4,0,0;7,0,0;-2,-2,0;5,0,0;6,0,0;9.5,-.866,0;9.5,.866,0;-1.5,-4,0;-2.5,-4,0;-2,-4.5,0;-2,.5,0;-2.5,0,0;3,.5,0;3,-.5,0;8,-.5,0;8,.5,0;-2.5,-3,0;-1.5,-3,0;-1.5,-1,0;-2.5,-1,0;4,.5,0;4,-.5,0;7,-.5,0;7,.5,0;-2.5,-2,0;-1.5,-2,0;5,.5,0;5,-.5,0;6,-.5,0;6,.5,0;10,.866,0;

Duplicates ChEBI183598

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183598.sdf

Formula	C₁₆H₂₄O₂
MW	248.36
InChIKey	YVVALSGUCTYOJK-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	1
XLogP3	0
XLogP	5.11
logP	3.9987
PSA	37.3
MR	77.1218
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.47759
PM7_Total_Energy_ev	-2879.02921
PM7_Electronic_Energy_ev	-17566.28025
PM7_Dipole_Debye	2.12956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	0.635
PM7_COSMO_Area_square_ang	351.8
PM7_COSMO_Volue_cubic_ang	352.79
PM7_Electron_Affinity_ev	-0.635
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	10.341
PM7_Global_Hardness_ev	5.1705
PM7_Global_Softness_ev	0.19340489314379652
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.292625
PM7_Electrophilicity_ev	1.9892428440189536
OPENEYE_Name	hexadeca-8,10-diynoic acid
SMILES	C(#CCCCCC)C#CCCCCCCC(=O)O
Canonical_SMILES	CCCCCC#CC#CCCCCCCC(=O)O
InChI	1/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-5,10-15H2,1H3,(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/h2-5,10-15H2,1H3,(H,17,18)
AuxInfo	1/1/N:6,10,14,11,7,3,1,2,4,8,12,15,16,13,9,5,17,18/E:(17,18)/F:6,10,14,11,7,3,1,2,4,8,12,15,16,13,9,5,18,17/rA:42nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;;s3;s4;s5;s6;s7;s8;s9;s10s11;s12;s13s15;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;s18;/rC:;1,0,0;-1,0,0;2,0,0;9,0,0;-2,-4,0;-2,0,0;3,0,0;8,0,0;-2,-3,0;-2,-1,0;4,0,0;7,0,0;-2,-2,0;5,0,0;6,0,0;9.5,-.866,0;9.5,.866,0;-1.5,-4,0;-2.5,-4,0;-2,-4.5,0;-2,.5,0;-2.5,0,0;3,.5,0;3,-.5,0;8,-.5,0;8,.5,0;-2.5,-3,0;-1.5,-3,0;-1.5,-1,0;-2.5,-1,0;4,.5,0;4,-.5,0;7,-.5,0;7,.5,0;-2.5,-2,0;-1.5,-2,0;5,.5,0;5,-.5,0;6,-.5,0;6,.5,0;10,.866,0;
Duplicates	ChEBI183598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183598.sdf