CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186910 (101389)

Formula C₁₇H₃₂O₃

MW 284.44

InChIKey WZSITNWWIVIACY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 8

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 4.93

logP 5.1214

PSA 54.37

MR 85.8048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.88383

PM7_Total_Energy_ev -3408.35891

PM7_Electronic_Energy_ev -22665.30839

PM7_Dipole_Debye 4.70199

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev 0.786

PM7_COSMO_Area_square_ang 392.49

PM7_COSMO_Volue_cubic_ang 406.53

PM7_Electron_Affinity_ev -0.786

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 10.825

PM7_Global_Hardness_ev 5.4125

PM7_Global_Softness_ev 0.18475750577367206

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.353125

PM7_Electrophilicity_ev 1.9773212240184757

OPENEYE_Name 9-oxoheptadecanoic acid

SMILES C(=O)(CCCCCCCC(=O)O)CCCCCCCC

Canonical_SMILES CCCCCCCCC(=O)CCCCCCCC(=O)O

InChI 1/C17H32O3/c1-2-3-4-5-7-10-13-16(18)14-11-8-6-9-12-15-17(19)20/h2-15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H32O3/c1-2-3-4-5-7-10-13-16(18)14-11-8-6-9-12-15-17(19)20/h2-15H2,1H3,(H,19,20)

AuxInfo 1/1/N:3,7,11,15,17,16,13,12,14,9,8,10,5,4,6,1,2,18,19,20/E:(19,20)/F:3,7,11,15,17,16,13,12,14,9,8,10,5,4,6,1,2,18,20,19/rA:52nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s14;s13s15;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;s17;s17;s20;/rC:;-4,-6.9282,0;-4,6.9282,0;-.5,-.866,0;-.5,.866,0;-3.5,-6.0622,0;-3.5,6.0622,0;-1,-1.7321,0;-1,1.7321,0;-3,-5.1962,0;-3,5.1962,0;-1.5,-2.5981,0;-1.5,2.5981,0;-2.5,-4.3301,0;-2.5,4.3301,0;-2,-3.4641,0;-2,3.4641,0;1,0,0;-5,-6.9282,0;-3.5,-7.7942,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.75,-8.2272,0;

Duplicates ChEBI186910

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186910.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186910.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186910.sdf

Formula	C₁₇H₃₂O₃
MW	284.44
InChIKey	WZSITNWWIVIACY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	8
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	4.93
logP	5.1214
PSA	54.37
MR	85.8048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.88383
PM7_Total_Energy_ev	-3408.35891
PM7_Electronic_Energy_ev	-22665.30839
PM7_Dipole_Debye	4.70199
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	0.786
PM7_COSMO_Area_square_ang	392.49
PM7_COSMO_Volue_cubic_ang	406.53
PM7_Electron_Affinity_ev	-0.786
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	10.825
PM7_Global_Hardness_ev	5.4125
PM7_Global_Softness_ev	0.18475750577367206
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.353125
PM7_Electrophilicity_ev	1.9773212240184757
OPENEYE_Name	9-oxoheptadecanoic acid
SMILES	C(=O)(CCCCCCCC(=O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCC(=O)CCCCCCCC(=O)O
InChI	1/C17H32O3/c1-2-3-4-5-7-10-13-16(18)14-11-8-6-9-12-15-17(19)20/h2-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H32O3/c1-2-3-4-5-7-10-13-16(18)14-11-8-6-9-12-15-17(19)20/h2-15H2,1H3,(H,19,20)
AuxInfo	1/1/N:3,7,11,15,17,16,13,12,14,9,8,10,5,4,6,1,2,18,19,20/E:(19,20)/F:3,7,11,15,17,16,13,12,14,9,8,10,5,4,6,1,2,18,20,19/rA:52nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s14;s13s15;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;s17;s17;s20;/rC:;-4,-6.9282,0;-4,6.9282,0;-.5,-.866,0;-.5,.866,0;-3.5,-6.0622,0;-3.5,6.0622,0;-1,-1.7321,0;-1,1.7321,0;-3,-5.1962,0;-3,5.1962,0;-1.5,-2.5981,0;-1.5,2.5981,0;-2.5,-4.3301,0;-2.5,4.3301,0;-2,-3.4641,0;-2,3.4641,0;1,0,0;-5,-6.9282,0;-3.5,-7.7942,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.75,-8.2272,0;
Duplicates	ChEBI186910
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186910.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186910.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186910.sdf