CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180145 (96066)

Formula C₁₅H₂₈O₃

MW 256.38

InChIKey UQTMRLUPIGBYIJ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 14

Unbranched_Chain 9

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 3.94

logP 4.3412

PSA 54.37

MR 76.1908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.95964

PM7_Total_Energy_ev -3108.44049

PM7_Electronic_Energy_ev -19649.40533

PM7_Dipole_Debye 4.72212

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 352.55

PM7_COSMO_Volue_cubic_ang 361.57

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 10.806

PM7_Global_Hardness_ev 5.403

PM7_Global_Softness_ev 0.18508236165093467

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.35075

PM7_Electrophilicity_ev 1.967547751249306

OPENEYE_Name 11-oxopentadecanoic acid

SMILES C(=O)(CCCC)CCCCCCCCCC(=O)O

Canonical_SMILES CCCCC(=O)CCCCCCCCCC(=O)O

InChI 1/C15H28O3/c1-2-3-11-14(16)12-9-7-5-4-6-8-10-13-15(17)18/h2-13H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H28O3/c1-2-3-11-14(16)12-9-7-5-4-6-8-10-13-15(17)18/h2-13H2,1H3,(H,17,18)

AuxInfo 1/1/N:3,7,8,15,13,14,11,12,9,10,4,5,6,1,2,16,17,18/E:(17,18)/F:3,7,8,15,13,14,11,12,9,10,4,5,6,1,2,16,18,17/rA:46nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4s7;s5;s6;s9;s10;s11;s12;s13s14;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;s18;/rC:;-5,8.6603,0;-2,-3.4641,0;-.5,-.866,0;-.5,.866,0;-4.5,7.7942,0;-1.5,-2.5981,0;-1,-1.7321,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;1,0,0;-4.5,9.5263,0;-6,8.6603,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.25,9.0933,0;

Duplicates ChEBI180145

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180145.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180145.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180145.sdf

Formula	C₁₅H₂₈O₃
MW	256.38
InChIKey	UQTMRLUPIGBYIJ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	14
Unbranched_Chain	9
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	3.94
logP	4.3412
PSA	54.37
MR	76.1908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.95964
PM7_Total_Energy_ev	-3108.44049
PM7_Electronic_Energy_ev	-19649.40533
PM7_Dipole_Debye	4.72212
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	352.55
PM7_COSMO_Volue_cubic_ang	361.57
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	10.806
PM7_Global_Hardness_ev	5.403
PM7_Global_Softness_ev	0.18508236165093467
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.35075
PM7_Electrophilicity_ev	1.967547751249306
OPENEYE_Name	11-oxopentadecanoic acid
SMILES	C(=O)(CCCC)CCCCCCCCCC(=O)O
Canonical_SMILES	CCCCC(=O)CCCCCCCCCC(=O)O
InChI	1/C15H28O3/c1-2-3-11-14(16)12-9-7-5-4-6-8-10-13-15(17)18/h2-13H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H28O3/c1-2-3-11-14(16)12-9-7-5-4-6-8-10-13-15(17)18/h2-13H2,1H3,(H,17,18)
AuxInfo	1/1/N:3,7,8,15,13,14,11,12,9,10,4,5,6,1,2,16,17,18/E:(17,18)/F:3,7,8,15,13,14,11,12,9,10,4,5,6,1,2,16,18,17/rA:46nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4s7;s5;s6;s9;s10;s11;s12;s13s14;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;s18;/rC:;-5,8.6603,0;-2,-3.4641,0;-.5,-.866,0;-.5,.866,0;-4.5,7.7942,0;-1.5,-2.5981,0;-1,-1.7321,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;1,0,0;-4.5,9.5263,0;-6,8.6603,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.25,9.0933,0;
Duplicates	ChEBI180145
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180145.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180145.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180145.sdf