CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193792 (2536337)

Formula C₂₃H₂₅F₃N₂O₅

MW 466.46

InChIKey CFYBHNPSPUSMQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.0737

PSA 68.31

MR 121.077

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.01167

PM7_Total_Energy_ev -6407.62375

PM7_Electronic_Energy_ev -48598.51212

PM7_Dipole_Debye 0.9532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.144

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 472.66

PM7_COSMO_Volue_cubic_ang 528.37

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.144

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 2.4348692187091716

OPENEYE_Name 2,2,2-trifluoroethyl 2-[3-methoxy-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]acetate

SMILES c1ccc(cc1)N2CCN(CC2)C(=O)COc3ccc(cc3OC)CC(=O)OCC(F)(F)F

Canonical_SMILES COc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccccc1)CC(=O)OCC(F)(F)F

InChI 1/C23H25F3N2O5/c1-31-20-13-17(14-22(30)33-16-23(24,25)26)7-8-19(20)32-15-21(29)28-11-9-27(10-12-28)18-5-3-2-4-6-18/h2-8,13H,9-12,14-16H2,1H3

InChI_3D 1S/C23H25F3N2O5/c1-31-20-13-17(14-22(30)33-16-23(24,25)26)7-8-19(20)32-15-21(29)28-11-9-27(10-12-28)18-5-3-2-4-6-18/h2-8,13H,9-12,14-16H2,1H3

AuxInfo 1/0/N:19,1,2,3,5,6,4,7,15,16,17,18,8,20,21,22,9,10,11,12,13,14,23,31,32,33,24,25,26,27,28,29,30/E:(3,4)(5,6)(9,10)(11,12)(24,25,26)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;;;;s15;s16;;s9s14;s13;;s22;s10s15s16;s13s17s18;d13;d14;s12s19;s11s21;s14s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;4.3285,1.5073,0;-.0001,-2.0053,0;1.7349,-2.0053,0;3.4625,2.0074,0;5.2005,3.0075,0;5.1975,2.0023,0;.8674,-1.4976,0;3.4655,3.0126,0;4.3345,3.5177,0;.8674,2.5126,0;6.9251,.9947,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.2049,5.0152,0;6.0613,1.4985,0;1.7334,3.0126,0;8.6572,.987,0;9.521,.4832,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;6.9207,-.0053,0;4.3374,4.5177,0;2.5995,3.5126,0;7.7934,1.4909,0;10.0248,1.3471,0;9.0172,-.3806,0;10.3848,-.0206,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;4.3271,1.0073,0;-.4338,-1.7566,0;2.1686,-1.7566,0;3.0291,1.7581,0;5.6349,3.2549,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.4536,4.5814,0;4.9562,5.4489,0;5.6387,5.2639,0;6.3132,1.9304,0;5.8094,1.0666,0;1.4834,3.4456,0;1.9834,2.5796,0;8.4053,.5551,0;8.9091,1.419,0;

Duplicates CHEMBL5193792

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193792.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193792.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193792.sdf

Formula	C₂₃H₂₅F₃N₂O₅
MW	466.46
InChIKey	CFYBHNPSPUSMQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.0737
PSA	68.31
MR	121.077
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.01167
PM7_Total_Energy_ev	-6407.62375
PM7_Electronic_Energy_ev	-48598.51212
PM7_Dipole_Debye	0.9532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.144
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	472.66
PM7_COSMO_Volue_cubic_ang	528.37
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.144
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	2.4348692187091716
OPENEYE_Name	2,2,2-trifluoroethyl 2-[3-methoxy-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]acetate
SMILES	c1ccc(cc1)N2CCN(CC2)C(=O)COc3ccc(cc3OC)CC(=O)OCC(F)(F)F
Canonical_SMILES	COc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccccc1)CC(=O)OCC(F)(F)F
InChI	1/C23H25F3N2O5/c1-31-20-13-17(14-22(30)33-16-23(24,25)26)7-8-19(20)32-15-21(29)28-11-9-27(10-12-28)18-5-3-2-4-6-18/h2-8,13H,9-12,14-16H2,1H3
InChI_3D	1S/C23H25F3N2O5/c1-31-20-13-17(14-22(30)33-16-23(24,25)26)7-8-19(20)32-15-21(29)28-11-9-27(10-12-28)18-5-3-2-4-6-18/h2-8,13H,9-12,14-16H2,1H3
AuxInfo	1/0/N:19,1,2,3,5,6,4,7,15,16,17,18,8,20,21,22,9,10,11,12,13,14,23,31,32,33,24,25,26,27,28,29,30/E:(3,4)(5,6)(9,10)(11,12)(24,25,26)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;;;;s15;s16;;s9s14;s13;;s22;s10s15s16;s13s17s18;d13;d14;s12s19;s11s21;s14s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;4.3285,1.5073,0;-.0001,-2.0053,0;1.7349,-2.0053,0;3.4625,2.0074,0;5.2005,3.0075,0;5.1975,2.0023,0;.8674,-1.4976,0;3.4655,3.0126,0;4.3345,3.5177,0;.8674,2.5126,0;6.9251,.9947,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.2049,5.0152,0;6.0613,1.4985,0;1.7334,3.0126,0;8.6572,.987,0;9.521,.4832,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;6.9207,-.0053,0;4.3374,4.5177,0;2.5995,3.5126,0;7.7934,1.4909,0;10.0248,1.3471,0;9.0172,-.3806,0;10.3848,-.0206,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;4.3271,1.0073,0;-.4338,-1.7566,0;2.1686,-1.7566,0;3.0291,1.7581,0;5.6349,3.2549,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.4536,4.5814,0;4.9562,5.4489,0;5.6387,5.2639,0;6.3132,1.9304,0;5.8094,1.0666,0;1.4834,3.4456,0;1.9834,2.5796,0;8.4053,.5551,0;8.9091,1.419,0;
Duplicates	CHEMBL5193792
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193792.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193792.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193792.sdf