CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180332 (96202)

Formula C₁₁H₂₀O₃

MW 200.28

InChIKey GIBJGNIQPMQQIY-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

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 2.78

logP 2.7808

PSA 54.37

MR 56.9628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.69054

PM7_Total_Energy_ev -2507.90748

PM7_Electronic_Energy_ev -14025.499

PM7_Dipole_Debye 2.95496

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.604

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 272.25

PM7_COSMO_Volue_cubic_ang 272.92

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 10.604

PM7_Energy_Gap_ev 9.556

PM7_Global_Hardness_ev 4.778

PM7_Global_Softness_ev 0.2092925910422771

PM7_Chemical_Potential_ev -5.826

PM7_Electronigativity_ev 5.826

PM7_Back_Donation_Energy_ev -1.1945

PM7_Electrophilicity_ev 3.5519334449560485

OPENEYE_Name 2-oxoundecanoic acid

SMILES C(=O)(C(=O)O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)C(=O)O

InChI 1/C11H20O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h2-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H20O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h2-9H2,1H3,(H,13,14)

AuxInfo 1/1/N:3,5,7,9,11,10,8,6,4,1,2,12,13,14/E:(13,14)/F:3,5,7,9,11,10,8,6,4,1,2,12,14,13/rA:34nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9s10;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;-4,6.9282,0;-1,1.7321,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-.25,-2.1651,0;

Duplicates ChEBI180332

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180332.sdf

Formula	C₁₁H₂₀O₃
MW	200.28
InChIKey	GIBJGNIQPMQQIY-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
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	2.78
logP	2.7808
PSA	54.37
MR	56.9628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.69054
PM7_Total_Energy_ev	-2507.90748
PM7_Electronic_Energy_ev	-14025.499
PM7_Dipole_Debye	2.95496
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.604
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	272.25
PM7_COSMO_Volue_cubic_ang	272.92
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	10.604
PM7_Energy_Gap_ev	9.556
PM7_Global_Hardness_ev	4.778
PM7_Global_Softness_ev	0.2092925910422771
PM7_Chemical_Potential_ev	-5.826
PM7_Electronigativity_ev	5.826
PM7_Back_Donation_Energy_ev	-1.1945
PM7_Electrophilicity_ev	3.5519334449560485
OPENEYE_Name	2-oxoundecanoic acid
SMILES	C(=O)(C(=O)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)C(=O)O
InChI	1/C11H20O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h2-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H20O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h2-9H2,1H3,(H,13,14)
AuxInfo	1/1/N:3,5,7,9,11,10,8,6,4,1,2,12,13,14/E:(13,14)/F:3,5,7,9,11,10,8,6,4,1,2,12,14,13/rA:34nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9s10;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;-4,6.9282,0;-1,1.7321,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-.933,.616,0;-.067,1.116,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-.25,-2.1651,0;
Duplicates	ChEBI180332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180332.sdf