CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185703 (100302)

Formula C₁₆H₃₀O₃

MW 270.41

InChIKey YPCLNPGINNEYIB-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.7313

PSA 54.37

MR 80.9978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.00715

PM7_Total_Energy_ev -3258.35994

PM7_Electronic_Energy_ev -21163.89122

PM7_Dipole_Debye 4.66674

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.173

PM7_LUMO_Energy_ev 0.667

PM7_COSMO_Area_square_ang 372.6

PM7_COSMO_Volue_cubic_ang 383.88

PM7_Electron_Affinity_ev -0.667

PM7_Ionization_Energy_ev 10.173

PM7_Energy_Gap_ev 10.84

PM7_Global_Hardness_ev 5.42

PM7_Global_Softness_ev 0.18450184501845018

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.355

PM7_Electrophilicity_ev 2.0840414206642066

OPENEYE_Name 5-oxohexadecanoic acid

SMILES C(=O)(CCCC(=O)O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)CCCC(=O)O

InChI 1/C16H30O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19/h2-14H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19/h2-14H2,1H3,(H,18,19)

AuxInfo 1/1/N:3,7,10,12,14,16,15,13,11,9,8,5,4,6,1,2,17,18,19/E:(18,19)/F:3,7,10,12,14,16,15,13,11,9,8,5,4,6,1,2,17,19,18/rA:49nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4s6;s5;s7;s9;s10;s11;s12;s13;s14s15;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;-2,-3.4641,0;-5.5,9.5263,0;-.5,-.866,0;-.5,.866,0;-1.5,-2.5981,0;-5,8.6603,0;-1,-1.7321,0;-1,1.7321,0;-4.5,7.7942,0;-1.5,2.5981,0;-4,6.9282,0;-2,3.4641,0;-3.5,6.0622,0;-2.5,4.3301,0;-3,5.1962,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.567,8.9103,0;-5.433,8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.75,-4.7631,0;

Duplicates ChEBI185703

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185703.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185703.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185703.sdf

Formula	C₁₆H₃₀O₃
MW	270.41
InChIKey	YPCLNPGINNEYIB-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.7313
PSA	54.37
MR	80.9978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.00715
PM7_Total_Energy_ev	-3258.35994
PM7_Electronic_Energy_ev	-21163.89122
PM7_Dipole_Debye	4.66674
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.173
PM7_LUMO_Energy_ev	0.667
PM7_COSMO_Area_square_ang	372.6
PM7_COSMO_Volue_cubic_ang	383.88
PM7_Electron_Affinity_ev	-0.667
PM7_Ionization_Energy_ev	10.173
PM7_Energy_Gap_ev	10.84
PM7_Global_Hardness_ev	5.42
PM7_Global_Softness_ev	0.18450184501845018
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.355
PM7_Electrophilicity_ev	2.0840414206642066
OPENEYE_Name	5-oxohexadecanoic acid
SMILES	C(=O)(CCCC(=O)O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)CCCC(=O)O
InChI	1/C16H30O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19/h2-14H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16(18)19/h2-14H2,1H3,(H,18,19)
AuxInfo	1/1/N:3,7,10,12,14,16,15,13,11,9,8,5,4,6,1,2,17,18,19/E:(18,19)/F:3,7,10,12,14,16,15,13,11,9,8,5,4,6,1,2,17,19,18/rA:49nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4s6;s5;s7;s9;s10;s11;s12;s13;s14s15;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;-2,-3.4641,0;-5.5,9.5263,0;-.5,-.866,0;-.5,.866,0;-1.5,-2.5981,0;-5,8.6603,0;-1,-1.7321,0;-1,1.7321,0;-4.5,7.7942,0;-1.5,2.5981,0;-4,6.9282,0;-2,3.4641,0;-3.5,6.0622,0;-2.5,4.3301,0;-3,5.1962,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.567,8.9103,0;-5.433,8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.75,-4.7631,0;
Duplicates	ChEBI185703
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185703.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185703.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185703.sdf