CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180094 (96025)

Formula C₁₄H₂₆O₃

MW 242.36

InChIKey QNAQCEOTTMFHDK-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 13

Unbranched_Chain 12

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 4.26

logP 3.9511

PSA 54.37

MR 71.3838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.48518

PM7_Total_Energy_ev -2957.93864

PM7_Electronic_Energy_ev -18152.29011

PM7_Dipole_Debye 1.35469

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.507

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 333.69

PM7_COSMO_Volue_cubic_ang 340.69

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 10.507

PM7_Energy_Gap_ev 9.726

PM7_Global_Hardness_ev 4.863

PM7_Global_Softness_ev 0.20563438206868187

PM7_Chemical_Potential_ev -5.644

PM7_Electronigativity_ev 5.644

PM7_Back_Donation_Energy_ev -1.21575

PM7_Electrophilicity_ev 3.275214476660498

OPENEYE_Name 2-oxotetradecanoic acid

SMILES C(=O)(C(=O)O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)C(=O)O

InChI 1/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h2-12H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h2-12H2,1H3,(H,16,17)

AuxInfo 1/1/N:3,5,7,9,11,13,14,12,10,8,6,4,1,2,15,16,17/E:(16,17)/F:3,5,7,9,11,13,14,12,10,8,6,4,1,2,15,17,16/rA:43nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;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;s17;/rC:;-.5,-.866,0;-6,10.3923,0;-.5,.866,0;-5.5,9.5263,0;-1,1.7321,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;-.25,-2.1651,0;

Duplicates ChEBI180094

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180094.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180094.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180094.sdf

Formula	C₁₄H₂₆O₃
MW	242.36
InChIKey	QNAQCEOTTMFHDK-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	13
Unbranched_Chain	12
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	4.26
logP	3.9511
PSA	54.37
MR	71.3838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.48518
PM7_Total_Energy_ev	-2957.93864
PM7_Electronic_Energy_ev	-18152.29011
PM7_Dipole_Debye	1.35469
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.507
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	333.69
PM7_COSMO_Volue_cubic_ang	340.69
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	10.507
PM7_Energy_Gap_ev	9.726
PM7_Global_Hardness_ev	4.863
PM7_Global_Softness_ev	0.20563438206868187
PM7_Chemical_Potential_ev	-5.644
PM7_Electronigativity_ev	5.644
PM7_Back_Donation_Energy_ev	-1.21575
PM7_Electrophilicity_ev	3.275214476660498
OPENEYE_Name	2-oxotetradecanoic acid
SMILES	C(=O)(C(=O)O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)C(=O)O
InChI	1/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h2-12H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h2-12H2,1H3,(H,16,17)
AuxInfo	1/1/N:3,5,7,9,11,13,14,12,10,8,6,4,1,2,15,16,17/E:(16,17)/F:3,5,7,9,11,13,14,12,10,8,6,4,1,2,15,17,16/rA:43nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;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;s17;/rC:;-.5,-.866,0;-6,10.3923,0;-.5,.866,0;-5.5,9.5263,0;-1,1.7321,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;-.25,-2.1651,0;
Duplicates	ChEBI180094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180094.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180094.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180094.sdf