CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189202 (2531257)

Formula C₂₅H₂₉F₃N₂O₅

MW 494.51

InChIKey GFJCVJKXMVGDLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

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 3.82

logP 3.9402

PSA 68.31

MR 130.695

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.78215

PM7_Total_Energy_ev -6707.91476

PM7_Electronic_Energy_ev -53684.56476

PM7_Dipole_Debye 6.98001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 505.96

PM7_COSMO_Volue_cubic_ang 575.52

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.6774358263793747

OPENEYE_Name ethyl 2-[3-ethoxy-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]acetate

SMILES c1cc(cc(c1)N2CCN(CC2)C(=O)COc3ccc(cc3OCC)CC(=O)OCC)C(F)(F)F

Canonical_SMILES CCOc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)CC(=O)OCC

InChI 1/C25H29F3N2O5/c1-3-33-22-14-18(15-24(32)34-4-2)8-9-21(22)35-17-23(31)30-12-10-29(11-13-30)20-7-5-6-19(16-20)25(26,27)28/h5-9,14,16H,3-4,10-13,15,17H2,1-2H3

InChI_3D 1S/C25H29F3N2O5/c1-3-33-22-14-18(15-24(32)34-4-2)8-9-21(22)35-17-23(31)30-12-10-29(11-13-30)20-7-5-6-19(16-20)25(26,27)28/h5-9,14,16H,3-4,10-13,15,17H2,1-2H3

AuxInfo 1/0/N:19,20,23,24,1,2,4,3,5,15,16,17,18,7,21,6,22,9,8,10,11,12,13,14,25,33,34,35,26,27,28,29,31,32,30/E:(10,11)(12,13)(26,27,28)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;;s15;s16;;;s9s14;s13;s19;s20;s8;s10s15s16;s13s17s18;d13;d14;s11s22;s12s23;s14s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-.0001,-3.0105,0;.8674,-3.508,0;4.3285,1.5073,0;-.0001,-2.0053,0;3.4625,2.0074,0;1.7349,-2.0053,0;5.2005,3.0075,0;1.7349,-3.0105,0;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;6.0724,5.5126,0;8.6484,-1.0129,0;6.0613,1.4985,0;1.7334,3.0126,0;5.2049,5.0152,0;7.7846,-.5091,0;2.6002,-3.5118,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;7.7934,1.4909,0;2.5995,3.5126,0;4.3374,4.5177,0;6.9207,-.0053,0;3.1015,-2.6465,0;2.0989,-4.3771,0;3.4655,-4.013,0;-.4328,-3.2611,0;.8674,-4.008,0;4.3271,1.0073,0;-.4338,-1.7566,0;3.0291,1.7581,0;2.1686,-1.7566,0;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;6.3211,5.0789,0;5.8237,5.9464,0;6.5062,5.7613,0;8.3965,-1.4448,0;8.9003,-.581,0;9.0803,-1.2648,0;5.8094,1.0666,0;6.3132,1.9304,0;1.4834,3.4456,0;1.9834,2.5796,0;4.9562,5.4489,0;5.4536,4.5814,0;8.0365,-.0772,0;7.5326,-.941,0;

Duplicates CHEMBL5189202

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189202.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189202.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189202.sdf

Formula	C₂₅H₂₉F₃N₂O₅
MW	494.51
InChIKey	GFJCVJKXMVGDLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
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	3.82
logP	3.9402
PSA	68.31
MR	130.695
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.78215
PM7_Total_Energy_ev	-6707.91476
PM7_Electronic_Energy_ev	-53684.56476
PM7_Dipole_Debye	6.98001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	505.96
PM7_COSMO_Volue_cubic_ang	575.52
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.6774358263793747
OPENEYE_Name	ethyl 2-[3-ethoxy-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]phenyl]acetate
SMILES	c1cc(cc(c1)N2CCN(CC2)C(=O)COc3ccc(cc3OCC)CC(=O)OCC)C(F)(F)F
Canonical_SMILES	CCOc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)CC(=O)OCC
InChI	1/C25H29F3N2O5/c1-3-33-22-14-18(15-24(32)34-4-2)8-9-21(22)35-17-23(31)30-12-10-29(11-13-30)20-7-5-6-19(16-20)25(26,27)28/h5-9,14,16H,3-4,10-13,15,17H2,1-2H3
InChI_3D	1S/C25H29F3N2O5/c1-3-33-22-14-18(15-24(32)34-4-2)8-9-21(22)35-17-23(31)30-12-10-29(11-13-30)20-7-5-6-19(16-20)25(26,27)28/h5-9,14,16H,3-4,10-13,15,17H2,1-2H3
AuxInfo	1/0/N:19,20,23,24,1,2,4,3,5,15,16,17,18,7,21,6,22,9,8,10,11,12,13,14,25,33,34,35,26,27,28,29,31,32,30/E:(10,11)(12,13)(26,27,28)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;;s15;s16;;;s9s14;s13;s19;s20;s8;s10s15s16;s13s17s18;d13;d14;s11s22;s12s23;s14s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-.0001,-3.0105,0;.8674,-3.508,0;4.3285,1.5073,0;-.0001,-2.0053,0;3.4625,2.0074,0;1.7349,-2.0053,0;5.2005,3.0075,0;1.7349,-3.0105,0;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;6.0724,5.5126,0;8.6484,-1.0129,0;6.0613,1.4985,0;1.7334,3.0126,0;5.2049,5.0152,0;7.7846,-.5091,0;2.6002,-3.5118,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;7.7934,1.4909,0;2.5995,3.5126,0;4.3374,4.5177,0;6.9207,-.0053,0;3.1015,-2.6465,0;2.0989,-4.3771,0;3.4655,-4.013,0;-.4328,-3.2611,0;.8674,-4.008,0;4.3271,1.0073,0;-.4338,-1.7566,0;3.0291,1.7581,0;2.1686,-1.7566,0;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;6.3211,5.0789,0;5.8237,5.9464,0;6.5062,5.7613,0;8.3965,-1.4448,0;8.9003,-.581,0;9.0803,-1.2648,0;5.8094,1.0666,0;6.3132,1.9304,0;1.4834,3.4456,0;1.9834,2.5796,0;4.9562,5.4489,0;5.4536,4.5814,0;8.0365,-.0772,0;7.5326,-.941,0;
Duplicates	CHEMBL5189202
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189202.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189202.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189202.sdf