CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193228_s0 (2535705)

Formula C₁₃H₉F₆NO₂

MW 325.22

InChIKey INVWUVVZZQSMAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.5782

PSA 29.54

MR 66.702

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.08264

PM7_Total_Energy_ev -5288.96188

PM7_Electronic_Energy_ev -29777.05822

PM7_Dipole_Debye 6.7871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 295.31

PM7_COSMO_Volue_cubic_ang 325.44

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -5.492

PM7_Electronigativity_ev 5.492

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 3.599291646778043

OPENEYE_Name (2~{R})-2-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]-2~{H}-pyrrol-5-one

SMILES c1cc(ccc1C(F)(F)F)N2C(=O)C=CC2OCC(F)(F)F

Canonical_SMILES O=C1C=C[C@H](N1c1ccc(cc1)C(F)(F)F)OCC(F)(F)F

InChI 1/C13H9F6NO2/c14-12(15,16)7-22-11-6-5-10(21)20(11)9-3-1-8(2-4-9)13(17,18)19/h1-6,11H,7H2

InChI_3D 1S/C13H9F6NO2/c14-12(15,16)7-22-11-6-5-10(21)20(11)9-3-1-8(2-4-9)13(17,18)19/h1-6,11H,7H2/t11-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,8,11,5,6,9,10,13,12,20,21,22,17,18,19,14,15,16/E:(1,2)(3,4)(14,15,16)(17,18,19)/rA:31cCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s5;s11;s6s9s10;d9;s10s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;s4;s7;s8;s10;s11;s11;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.139,.1352,0;.4947,5.553,0;4.0518,-.2732,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;-.5053,5.5515,0;1.4947,5.5545,0;.4931,6.553,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;3.3431,.5916,0;2.9348,-.3213,0;

Duplicates CHEMBL5193228_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193228_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193228_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193228_s0.sdf

Formula	C₁₃H₉F₆NO₂
MW	325.22
InChIKey	INVWUVVZZQSMAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.5782
PSA	29.54
MR	66.702
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.08264
PM7_Total_Energy_ev	-5288.96188
PM7_Electronic_Energy_ev	-29777.05822
PM7_Dipole_Debye	6.7871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	295.31
PM7_COSMO_Volue_cubic_ang	325.44
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-5.492
PM7_Electronigativity_ev	5.492
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	3.599291646778043
OPENEYE_Name	(2~{R})-2-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]-2~{H}-pyrrol-5-one
SMILES	c1cc(ccc1C(F)(F)F)N2C(=O)C=CC2OCC(F)(F)F
Canonical_SMILES	O=C1C=C[C@H](N1c1ccc(cc1)C(F)(F)F)OCC(F)(F)F
InChI	1/C13H9F6NO2/c14-12(15,16)7-22-11-6-5-10(21)20(11)9-3-1-8(2-4-9)13(17,18)19/h1-6,11H,7H2
InChI_3D	1S/C13H9F6NO2/c14-12(15,16)7-22-11-6-5-10(21)20(11)9-3-1-8(2-4-9)13(17,18)19/h1-6,11H,7H2/t11-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,8,11,5,6,9,10,13,12,20,21,22,17,18,19,14,15,16/E:(1,2)(3,4)(14,15,16)(17,18,19)/rA:31cCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s5;s11;s6s9s10;d9;s10s11;s12;s12;s12;s13;s13;s13;s1;s2;s3;s4;s7;s8;s10;s11;s11;/rC:1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.139,.1352,0;.4947,5.553,0;4.0518,-.2732,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;-.5053,5.5515,0;1.4947,5.5545,0;.4931,6.553,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;3.3431,.5916,0;2.9348,-.3213,0;
Duplicates	CHEMBL5193228_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193228_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193228_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193228_s0.sdf