CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191438_p7 (2533763)

Formula C₂₆H₃₀F₃N₂O₂

MW 459.53

InChIKey QDGKJHWJNVDFOD-SZGYBWDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.27

logP 6.7262

PSA 35.79

MR 129.281

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.87164

PM7_Total_Energy_ev -5951.97802

PM7_Electronic_Energy_ev -48080.4433

PM7_Dipole_Debye 24.64331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.742

PM7_LUMO_Energy_ev -4.125

PM7_COSMO_Area_square_ang 490.42

PM7_COSMO_Volue_cubic_ang 543.6

PM7_Electron_Affinity_ev 4.125

PM7_Ionization_Energy_ev 10.742

PM7_Energy_Gap_ev 6.617

PM7_Global_Hardness_ev 3.3085

PM7_Global_Softness_ev 0.3022517757291824

PM7_Chemical_Potential_ev -7.4335

PM7_Electronigativity_ev 7.4335

PM7_Back_Donation_Energy_ev -0.827125

PM7_Electrophilicity_ev 8.350751435695935

OPENEYE_Name 4-(2-piperidin-1-ium-1-ylethoxy)-2-(4-propoxyphenyl)-6-(trifluoromethyl)quinoline

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)C(F)(F)F)OCC[NH+]4CCCCC4)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)c2c(n1)ccc(c2)C(F)(F)F

InChI 1/C26H29F3N2O2/c1-2-15-32-21-9-6-19(7-10-21)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-20(26(27,28)29)8-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3/p+1/fC26H30F3N2O2/h31H/q+1

InChI_3D 1S/C26H29F3N2O2/c1-2-15-32-21-9-6-19(7-10-21)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-20(26(27,28)29)8-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3/p+1

AuxInfo 1/1/N:21,22,16,17,18,1,2,3,5,6,4,19,20,23,24,25,7,8,10,11,13,9,12,15,14,26,31,32,33,27,28,29,30/E:(4,5)(6,7)(9,10)(12,13)(27,28,29)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7;s1d2;s3d7;s4d9;s5d6;d8s9;s8s10;;s16;s16;s17;s18;;s21;;s22;s23;s11;s12d15;s19s20s23;s13s24;s14s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/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;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;8.9739,3.9774,0;7.9739,3.9827,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-.8653,-.5013,0;2.6125,1.5125,0;5.8354,-3.3984,0;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;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.9712,3.4827,0;7.9765,4.4827,0;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;6.0109,-2.9302,0;

Duplicates CHEMBL5191438_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191438_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191438_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191438_p7.sdf

Formula	C₂₆H₃₀F₃N₂O₂
MW	459.53
InChIKey	QDGKJHWJNVDFOD-SZGYBWDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.27
logP	6.7262
PSA	35.79
MR	129.281
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.87164
PM7_Total_Energy_ev	-5951.97802
PM7_Electronic_Energy_ev	-48080.4433
PM7_Dipole_Debye	24.64331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.742
PM7_LUMO_Energy_ev	-4.125
PM7_COSMO_Area_square_ang	490.42
PM7_COSMO_Volue_cubic_ang	543.6
PM7_Electron_Affinity_ev	4.125
PM7_Ionization_Energy_ev	10.742
PM7_Energy_Gap_ev	6.617
PM7_Global_Hardness_ev	3.3085
PM7_Global_Softness_ev	0.3022517757291824
PM7_Chemical_Potential_ev	-7.4335
PM7_Electronigativity_ev	7.4335
PM7_Back_Donation_Energy_ev	-0.827125
PM7_Electrophilicity_ev	8.350751435695935
OPENEYE_Name	4-(2-piperidin-1-ium-1-ylethoxy)-2-(4-propoxyphenyl)-6-(trifluoromethyl)quinoline
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)C(F)(F)F)OCC[NH+]4CCCCC4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)c2c(n1)ccc(c2)C(F)(F)F
InChI	1/C26H29F3N2O2/c1-2-15-32-21-9-6-19(7-10-21)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-20(26(27,28)29)8-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3/p+1/fC26H30F3N2O2/h31H/q+1
InChI_3D	1S/C26H29F3N2O2/c1-2-15-32-21-9-6-19(7-10-21)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-20(26(27,28)29)8-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3/p+1
AuxInfo	1/1/N:21,22,16,17,18,1,2,3,5,6,4,19,20,23,24,25,7,8,10,11,13,9,12,15,14,26,31,32,33,27,28,29,30/E:(4,5)(6,7)(9,10)(12,13)(27,28,29)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7;s1d2;s3d7;s4d9;s5d6;d8s9;s8s10;;s16;s16;s17;s18;;s21;;s22;s23;s11;s12d15;s19s20s23;s13s24;s14s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/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;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;8.9739,3.9774,0;7.9739,3.9827,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-.8653,-.5013,0;2.6125,1.5125,0;5.8354,-3.3984,0;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;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.9712,3.4827,0;7.9765,4.4827,0;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;6.0109,-2.9302,0;
Duplicates	CHEMBL5191438_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191438_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191438_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191438_p7.sdf