CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104765_s0 (4958)

Formula C₉H₁₅F₃O₂

MW 212.22

InChIKey PZYDZGXIVJRTOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.4491

PSA 37.3

MR 46.9298

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.72624

PM7_Total_Energy_ev -3296.83832

PM7_Electronic_Energy_ev -16548.08173

PM7_Dipole_Debye 3.11029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.915

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 243.5

PM7_COSMO_Volue_cubic_ang 251.11

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 10.915

PM7_Energy_Gap_ev 10.543

PM7_Global_Hardness_ev 5.2715

PM7_Global_Softness_ev 0.1896993265673907

PM7_Chemical_Potential_ev -5.6435

PM7_Electronigativity_ev 5.6435

PM7_Back_Donation_Energy_ev -1.317875

PM7_Electrophilicity_ev 3.020875675803851

OPENEYE_Name (2~{R})-1,1,1-trifluoro-2-hydroxy-nonan-3-one

SMILES C(=O)(CCCCCC)C(C(F)(F)F)O

Canonical_SMILES CCCCCCC(=O)[C@H](C(F)(F)F)O

InChI 1/C9H15F3O2/c1-2-3-4-5-6-7(13)8(14)9(10,11)12/h8,14H,2-6H2,1H3

InChI_3D 1S/C9H15F3O2/c1-2-3-4-5-6-7(13)8(14)9(10,11)12/h8,14H,2-6H2,1H3/t8-/m1/s1

AuxInfo 1/0/N:2,4,6,7,5,3,1,8,9,12,13,14,10,11/E:(10,11,12)/rA:29cCCCCCCCCCOOFFFHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s8;d1;s8;s9;s9;s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;.366,1.366,0;-.134,2.2321,0;-1.866,1.2321,0;-1.5,2.5981,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,.616,0;.799,1.116,0;

Duplicates CHEMBL104765_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104765_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104765_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104765_s0.sdf

Formula	C₉H₁₅F₃O₂
MW	212.22
InChIKey	PZYDZGXIVJRTOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.4491
PSA	37.3
MR	46.9298
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.72624
PM7_Total_Energy_ev	-3296.83832
PM7_Electronic_Energy_ev	-16548.08173
PM7_Dipole_Debye	3.11029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.915
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	243.5
PM7_COSMO_Volue_cubic_ang	251.11
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	10.915
PM7_Energy_Gap_ev	10.543
PM7_Global_Hardness_ev	5.2715
PM7_Global_Softness_ev	0.1896993265673907
PM7_Chemical_Potential_ev	-5.6435
PM7_Electronigativity_ev	5.6435
PM7_Back_Donation_Energy_ev	-1.317875
PM7_Electrophilicity_ev	3.020875675803851
OPENEYE_Name	(2~{R})-1,1,1-trifluoro-2-hydroxy-nonan-3-one
SMILES	C(=O)(CCCCCC)C(C(F)(F)F)O
Canonical_SMILES	CCCCCCC(=O)[C@H](C(F)(F)F)O
InChI	1/C9H15F3O2/c1-2-3-4-5-6-7(13)8(14)9(10,11)12/h8,14H,2-6H2,1H3
InChI_3D	1S/C9H15F3O2/c1-2-3-4-5-6-7(13)8(14)9(10,11)12/h8,14H,2-6H2,1H3/t8-/m1/s1
AuxInfo	1/0/N:2,4,6,7,5,3,1,8,9,12,13,14,10,11/E:(10,11,12)/rA:29cCCCCCCCCCOOFFFHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s8;d1;s8;s9;s9;s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;/rC:;-3,-5.1962,0;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;.366,1.366,0;-.134,2.2321,0;-1.866,1.2321,0;-1.5,2.5981,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,.616,0;.799,1.116,0;
Duplicates	CHEMBL104765_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104765_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104765_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104765_s0.sdf