CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32369 (10269)

Formula C₁₁H₂₁O₂

MW 185.29

InChIKey ZDPHROOEEOARMN-FNSRQWTENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.6018

PSA 37.3

MR 56.7628

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.16945

PM7_Total_Energy_ev -2228.30005

PM7_Electronic_Energy_ev -12470.88073

PM7_Dipole_Debye 27.58384

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.312

PM7_LUMO_Energy_ev 5.423

PM7_COSMO_Area_square_ang 267.73

PM7_COSMO_Volue_cubic_ang 268.15

PM7_Electron_Affinity_ev -5.423

PM7_Ionization_Energy_ev 4.312

PM7_Energy_Gap_ev 9.735

PM7_Global_Hardness_ev 4.8675

PM7_Global_Softness_ev 0.2054442732408834

PM7_Chemical_Potential_ev 0.5555

PM7_Electronigativity_ev -0.5555

PM7_Back_Donation_Energy_ev -1.216875

PM7_Electrophilicity_ev 0.03169802259887006

OPENEYE_Name undecanoate

SMILES C(=O)(CCCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCCC(=O)O

InChI 1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1/fC11H21O2/q-1

InChI_3D 1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

AuxInfo 1/1/N:2,4,6,8,10,11,9,7,5,3,1,12,13/E:(12,13)/F:m/E:m/rA:34nCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-5,-8.6603,0;-.5,-.866,0;-4.5,-7.7942,0;-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;-.5,.866,0;1,0,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.933,-.616,0;-.067,-1.116,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-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;

Duplicates ChEBI32369

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32369.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32369.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32369.sdf

Formula	C₁₁H₂₁O₂
MW	185.29
InChIKey	ZDPHROOEEOARMN-FNSRQWTENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.6018
PSA	37.3
MR	56.7628
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.16945
PM7_Total_Energy_ev	-2228.30005
PM7_Electronic_Energy_ev	-12470.88073
PM7_Dipole_Debye	27.58384
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.312
PM7_LUMO_Energy_ev	5.423
PM7_COSMO_Area_square_ang	267.73
PM7_COSMO_Volue_cubic_ang	268.15
PM7_Electron_Affinity_ev	-5.423
PM7_Ionization_Energy_ev	4.312
PM7_Energy_Gap_ev	9.735
PM7_Global_Hardness_ev	4.8675
PM7_Global_Softness_ev	0.2054442732408834
PM7_Chemical_Potential_ev	0.5555
PM7_Electronigativity_ev	-0.5555
PM7_Back_Donation_Energy_ev	-1.216875
PM7_Electrophilicity_ev	0.03169802259887006
OPENEYE_Name	undecanoate
SMILES	C(=O)(CCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCC(=O)O
InChI	1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1/fC11H21O2/q-1
InChI_3D	1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
AuxInfo	1/1/N:2,4,6,8,10,11,9,7,5,3,1,12,13/E:(12,13)/F:m/E:m/rA:34nCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9s10;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-5,-8.6603,0;-.5,-.866,0;-4.5,-7.7942,0;-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;-.5,.866,0;1,0,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.933,-.616,0;-.067,-1.116,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-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;
Duplicates	ChEBI32369
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32369.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32369.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32369.sdf