CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192625_p0 (2535031)

Formula C₂₅H₂₉F₃N₂O₂

MW 446.52

InChIKey HRIPWRAGCMZLPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 6.43

PSA 34.59

MR 121.71

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.53499

PM7_Total_Energy_ev -5821.85692

PM7_Electronic_Energy_ev -47735.76167

PM7_Dipole_Debye 5.05419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 457.33

PM7_COSMO_Volue_cubic_ang 540.08

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.3185398502716312

OPENEYE_Name ~{N},~{N}-diethyl-2-[[2-(4-propoxyphenyl)-6-(trifluoromethyl)-4-quinolyl]oxy]ethanamine

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)C(F)(F)F)OCCN(CC)CC)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCCN(CC)CC)c2c(n1)ccc(c2)C(F)(F)F

InChI 1/C25H29F3N2O2/c1-4-14-31-20-10-7-18(8-11-20)23-17-24(32-15-13-30(5-2)6-3)21-16-19(25(26,27)28)9-12-22(21)29-23/h7-12,16-17H,4-6,13-15H2,1-3H3

InChI_3D 1S/C25H29F3N2O2/c1-4-14-31-20-10-7-18(8-11-20)23-17-24(32-15-13-30(5-2)6-3)21-16-19(25(26,27)28)9-12-22(21)29-23/h7-12,16-17H,4-6,13-15H2,1-3H3

AuxInfo 1/0/N:16,17,18,19,20,21,1,2,3,5,6,4,22,23,24,7,8,10,11,13,9,12,15,14,25,30,31,32,26,27,28,29/E:(2,3)(5,6)(7,8)(10,11)(26,27,28)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7;s1d2;s3d7;s4d9;s5d6;d8s9;s8s10;;;;s16;s17;s18;;s19;s22;s11;s12d15;s20s21s22;s13s23;s14s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.3559,2.4968,0;5.2154,.9896,0;0,1.0089,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;;1.7414,1.0089,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;8.9739,3.9774,0;6.9256,-2.0294,0;5.1768,-5.0197,0;7.9739,3.9827,0;6.0568,-2.5246,0;5.1824,-4.0197,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-.8653,-.5013,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;3.9239,2.7485,0;5.212,.4897,0;-.4338,1.2576,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;.8712,-.9993,0;3.9121,-.2597,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.1732,-2.4638,0;6.678,-1.595,0;7.36,-1.7818,0;5.6768,-5.0225,0;4.6769,-5.0169,0;5.1741,-5.5197,0;7.9712,3.4827,0;7.9765,4.4827,0;5.8092,-2.0902,0;6.3044,-2.959,0;4.6824,-4.0169,0;5.6824,-4.0225,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;

Duplicates CHEMBL5192625_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p0.sdf

Formula	C₂₅H₂₉F₃N₂O₂
MW	446.52
InChIKey	HRIPWRAGCMZLPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	6.43
PSA	34.59
MR	121.71
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.53499
PM7_Total_Energy_ev	-5821.85692
PM7_Electronic_Energy_ev	-47735.76167
PM7_Dipole_Debye	5.05419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	457.33
PM7_COSMO_Volue_cubic_ang	540.08
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.3185398502716312
OPENEYE_Name	~{N},~{N}-diethyl-2-[[2-(4-propoxyphenyl)-6-(trifluoromethyl)-4-quinolyl]oxy]ethanamine
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)C(F)(F)F)OCCN(CC)CC)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCCN(CC)CC)c2c(n1)ccc(c2)C(F)(F)F
InChI	1/C25H29F3N2O2/c1-4-14-31-20-10-7-18(8-11-20)23-17-24(32-15-13-30(5-2)6-3)21-16-19(25(26,27)28)9-12-22(21)29-23/h7-12,16-17H,4-6,13-15H2,1-3H3
InChI_3D	1S/C25H29F3N2O2/c1-4-14-31-20-10-7-18(8-11-20)23-17-24(32-15-13-30(5-2)6-3)21-16-19(25(26,27)28)9-12-22(21)29-23/h7-12,16-17H,4-6,13-15H2,1-3H3
AuxInfo	1/0/N:16,17,18,19,20,21,1,2,3,5,6,4,22,23,24,7,8,10,11,13,9,12,15,14,25,30,31,32,26,27,28,29/E:(2,3)(5,6)(7,8)(10,11)(26,27,28)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7;s1d2;s3d7;s4d9;s5d6;d8s9;s8s10;;;;s16;s17;s18;;s19;s22;s11;s12d15;s20s21s22;s13s23;s14s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.3559,2.4968,0;5.2154,.9896,0;0,1.0089,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;;1.7414,1.0089,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;8.9739,3.9774,0;6.9256,-2.0294,0;5.1768,-5.0197,0;7.9739,3.9827,0;6.0568,-2.5246,0;5.1824,-4.0197,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-.8653,-.5013,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;3.9239,2.7485,0;5.212,.4897,0;-.4338,1.2576,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;.8712,-.9993,0;3.9121,-.2597,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.1732,-2.4638,0;6.678,-1.595,0;7.36,-1.7818,0;5.6768,-5.0225,0;4.6769,-5.0169,0;5.1741,-5.5197,0;7.9712,3.4827,0;7.9765,4.4827,0;5.8092,-2.0902,0;6.3044,-2.959,0;4.6824,-4.0169,0;5.6824,-4.0225,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;
Duplicates	CHEMBL5192625_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p0.sdf