CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192124_s0 (2534489)

Formula C₁₆H₁₈F₃NO₂

MW 313.32

InChIKey OIUJCTHTJUXRIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

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 4.08

logP 3.8569

PSA 29.54

MR 80.97

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.2457

PM7_Total_Energy_ev -4381.76473

PM7_Electronic_Energy_ev -28781.3243

PM7_Dipole_Debye 4.41974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 322.5

PM7_COSMO_Volue_cubic_ang 365.36

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.9939939455095863

OPENEYE_Name (2~{S})-1-(4-~{tert}-butylphenyl)-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one

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

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

InChI 1/C16H18F3NO2/c1-15(2,3)11-4-6-12(7-5-11)20-13(21)8-9-14(20)22-10-16(17,18)19/h4-9,14H,10H2,1-3H3

InChI_3D 1S/C16H18F3NO2/c1-15(2,3)11-4-6-12(7-5-11)20-13(21)8-9-14(20)22-10-16(17,18)19/h4-9,14H,10H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:11,12,13,1,2,3,4,7,8,14,5,6,9,10,15,16,20,21,22,17,18,19/E:(1,2,3)(4,5)(6,7)(17,18,19)/rA:40cCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;;;;s5s11s12s13;s14;s6s9s10;d9;s10s14;s16;s16;s16;s1;s2;s3;s4;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;1.4935,6.3045,0;-.5065,6.3015,0;.492,7.303,0;3.139,.1352,0;.4935,6.303,0;4.0518,-.2732,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;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;1.4943,5.8045,0;1.4928,6.8045,0;1.9935,6.3053,0;-.5072,6.8015,0;-.5057,5.8015,0;-1.0065,6.3007,0;.992,7.3038,0;-.008,7.3022,0;.4912,7.803,0;3.3431,.5916,0;2.9348,-.3213,0;

Duplicates CHEMBL5192124_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192124_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192124_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192124_s0.sdf

Formula	C₁₆H₁₈F₃NO₂
MW	313.32
InChIKey	OIUJCTHTJUXRIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
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	4.08
logP	3.8569
PSA	29.54
MR	80.97
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.2457
PM7_Total_Energy_ev	-4381.76473
PM7_Electronic_Energy_ev	-28781.3243
PM7_Dipole_Debye	4.41974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	322.5
PM7_COSMO_Volue_cubic_ang	365.36
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.9939939455095863
OPENEYE_Name	(2~{S})-1-(4-~{tert}-butylphenyl)-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one
SMILES	c1cc(ccc1C(C)(C)C)N2C(=O)C=CC2OCC(F)(F)F
Canonical_SMILES	O=C1C=C[C@@H](N1c1ccc(cc1)C(C)(C)C)OCC(F)(F)F
InChI	1/C16H18F3NO2/c1-15(2,3)11-4-6-12(7-5-11)20-13(21)8-9-14(20)22-10-16(17,18)19/h4-9,14H,10H2,1-3H3
InChI_3D	1S/C16H18F3NO2/c1-15(2,3)11-4-6-12(7-5-11)20-13(21)8-9-14(20)22-10-16(17,18)19/h4-9,14H,10H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:11,12,13,1,2,3,4,7,8,14,5,6,9,10,15,16,20,21,22,17,18,19/E:(1,2,3)(4,5)(6,7)(17,18,19)/rA:40cCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;;;;s5s11s12s13;s14;s6s9s10;d9;s10s14;s16;s16;s16;s1;s2;s3;s4;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;1.4935,6.3045,0;-.5065,6.3015,0;.492,7.303,0;3.139,.1352,0;.4935,6.303,0;4.0518,-.2732,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;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;1.4943,5.8045,0;1.4928,6.8045,0;1.9935,6.3053,0;-.5072,6.8015,0;-.5057,5.8015,0;-1.0065,6.3007,0;.992,7.3038,0;-.008,7.3022,0;.4912,7.803,0;3.3431,.5916,0;2.9348,-.3213,0;
Duplicates	CHEMBL5192124_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192124_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192124_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192124_s0.sdf