CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186836_s0 (101322)

Formula C₁₆H₂₆O₃

MW 266.38

InChIKey AGJDSYBSWRQZQH-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.5223

PSA 57.53

MR 79.6476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.8253

PM7_Total_Energy_ev -3201.99901

PM7_Electronic_Energy_ev -21374.66056

PM7_Dipole_Debye 1.46385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev 0.305

PM7_COSMO_Area_square_ang 351.4

PM7_COSMO_Volue_cubic_ang 374.63

PM7_Electron_Affinity_ev -0.305

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 9.728

PM7_Global_Hardness_ev 4.864

PM7_Global_Softness_ev 0.20559210526315788

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.216

PM7_Electrophilicity_ev 2.1365626027960527

OPENEYE_Name (~{E},7~{S})-7-hydroxyhexadec-10-en-8-ynoic acid

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

Canonical_SMILES CCCCC/C=C/C#C[C@H](CCCCCC(=O)O)O

InChI 1/C16H26O3/c1-2-3-4-5-6-7-9-12-15(17)13-10-8-11-14-16(18)19/h6-7,15,17H,2-5,8,10-11,13-14H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H26O3/c1-2-3-4-5-6-7-9-12-15(17)13-10-8-11-14-16(18)19/h6-7,15,17H,2-5,8,10-11,13-14H2,1H3,(H,18,19)/b7-6+/t15-/m1/s1

AuxInfo 1/1/N:6,9,12,10,7,4,3,13,1,14,11,2,15,8,16,5,19,17,18/E:(18,19)/F:6,9,12,10,7,4,3,13,1,14,11,2,15,8,16,5,19,18,17/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;;s4;s5;s6;s7;s8;s9s10;s11;s13;s14;s2s15;d5;s5;s16;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:;1,0,0;-1,0,0;-1.5,-.866,0;8,0,0;-6.5,-.866,0;-2.5,-.866,0;7,0,0;-5.5,-.866,0;-3.5,-.866,0;6,0,0;-4.5,-.866,0;5,0,0;4,0,0;3,0,0;2,0,0;8.5,-.866,0;8.5,.866,0;2,1,0;-1.25,.433,0;-1.25,-1.299,0;-6.5,-1.366,0;-6.5,-.366,0;-7,-.866,0;-2.5,-1.366,0;-2.5,-.366,0;7,-.5,0;7,.5,0;-5.5,-.366,0;-5.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;6,-.5,0;6,.5,0;-4.5,-.366,0;-4.5,-1.366,0;5,-.5,0;5,.5,0;4,-.5,0;4,.5,0;3,-.5,0;3,.5,0;2,-.5,0;9,.866,0;1.567,1.25,0;

Duplicates ChEBI186836_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186836_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186836_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186836_s0.sdf

Formula	C₁₆H₂₆O₃
MW	266.38
InChIKey	AGJDSYBSWRQZQH-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.5223
PSA	57.53
MR	79.6476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.8253
PM7_Total_Energy_ev	-3201.99901
PM7_Electronic_Energy_ev	-21374.66056
PM7_Dipole_Debye	1.46385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	0.305
PM7_COSMO_Area_square_ang	351.4
PM7_COSMO_Volue_cubic_ang	374.63
PM7_Electron_Affinity_ev	-0.305
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	9.728
PM7_Global_Hardness_ev	4.864
PM7_Global_Softness_ev	0.20559210526315788
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.216
PM7_Electrophilicity_ev	2.1365626027960527
OPENEYE_Name	(~{E},7~{S})-7-hydroxyhexadec-10-en-8-ynoic acid
SMILES	C(#CC(CCCCCC(=O)O)O)C=CCCCCC
Canonical_SMILES	CCCCC/C=C/C#C[C@H](CCCCCC(=O)O)O
InChI	1/C16H26O3/c1-2-3-4-5-6-7-9-12-15(17)13-10-8-11-14-16(18)19/h6-7,15,17H,2-5,8,10-11,13-14H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H26O3/c1-2-3-4-5-6-7-9-12-15(17)13-10-8-11-14-16(18)19/h6-7,15,17H,2-5,8,10-11,13-14H2,1H3,(H,18,19)/b7-6+/t15-/m1/s1
AuxInfo	1/1/N:6,9,12,10,7,4,3,13,1,14,11,2,15,8,16,5,19,17,18/E:(18,19)/F:6,9,12,10,7,4,3,13,1,14,11,2,15,8,16,5,19,18,17/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;;;s4;s5;s6;s7;s8;s9s10;s11;s13;s14;s2s15;d5;s5;s16;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:;1,0,0;-1,0,0;-1.5,-.866,0;8,0,0;-6.5,-.866,0;-2.5,-.866,0;7,0,0;-5.5,-.866,0;-3.5,-.866,0;6,0,0;-4.5,-.866,0;5,0,0;4,0,0;3,0,0;2,0,0;8.5,-.866,0;8.5,.866,0;2,1,0;-1.25,.433,0;-1.25,-1.299,0;-6.5,-1.366,0;-6.5,-.366,0;-7,-.866,0;-2.5,-1.366,0;-2.5,-.366,0;7,-.5,0;7,.5,0;-5.5,-.366,0;-5.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;6,-.5,0;6,.5,0;-4.5,-.366,0;-4.5,-1.366,0;5,-.5,0;5,.5,0;4,-.5,0;4,.5,0;3,-.5,0;3,.5,0;2,-.5,0;9,.866,0;1.567,1.25,0;
Duplicates	ChEBI186836_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186836_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186836_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186836_s0.sdf