CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192625_p7 (2535032)

Formula C₂₅H₃₀F₃N₂O₂

MW 447.52

InChIKey HRIPWRAGCMZLPU-HYAOZKRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

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 6.15

logP 5.0129

PSA 35.79

MR 122.968

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.09527

PM7_Total_Energy_ev -5829.2395

PM7_Electronic_Energy_ev -47481.78431

PM7_Dipole_Debye 19.86054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.847

PM7_LUMO_Energy_ev -3.882

PM7_COSMO_Area_square_ang 471.13

PM7_COSMO_Volue_cubic_ang 545.61

PM7_Electron_Affinity_ev 3.882

PM7_Ionization_Energy_ev 10.847

PM7_Energy_Gap_ev 6.965

PM7_Global_Hardness_ev 3.4825

PM7_Global_Softness_ev 0.2871500358937545

PM7_Chemical_Potential_ev -7.3645

PM7_Electronigativity_ev 7.3645

PM7_Back_Donation_Energy_ev -0.870625

PM7_Electrophilicity_ev 7.786914608758076

OPENEYE_Name diethyl-[2-[[2-(4-propoxyphenyl)-6-(trifluoromethyl)-4-quinolyl]oxy]ethyl]ammonium

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

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+](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/p+1/fC25H30F3N2O2/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;6.1976,-1.2933,0;6.9144,-4.0294,0;7.9739,3.9827,0;5.6928,-2.1565,0;6.0512,-3.5246,0;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;5.766,-1.0409,0;6.45,-.8617,0;6.6293,-1.5457,0;6.662,-4.461,0;7.1669,-3.5978,0;7.3461,-4.2818,0;7.9712,3.4827,0;7.9765,4.4827,0;6.1244,-2.4089,0;5.2612,-1.9041,0;5.7988,-3.9562,0;6.3036,-3.093,0;4.0724,-2.9465,0;4.5772,-2.0833,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.9356,-3.4514,0;

Duplicates CHEMBL5192625_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p7.sdf

Formula	C₂₅H₃₀F₃N₂O₂
MW	447.52
InChIKey	HRIPWRAGCMZLPU-HYAOZKRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
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	6.15
logP	5.0129
PSA	35.79
MR	122.968
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.09527
PM7_Total_Energy_ev	-5829.2395
PM7_Electronic_Energy_ev	-47481.78431
PM7_Dipole_Debye	19.86054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.847
PM7_LUMO_Energy_ev	-3.882
PM7_COSMO_Area_square_ang	471.13
PM7_COSMO_Volue_cubic_ang	545.61
PM7_Electron_Affinity_ev	3.882
PM7_Ionization_Energy_ev	10.847
PM7_Energy_Gap_ev	6.965
PM7_Global_Hardness_ev	3.4825
PM7_Global_Softness_ev	0.2871500358937545
PM7_Chemical_Potential_ev	-7.3645
PM7_Electronigativity_ev	7.3645
PM7_Back_Donation_Energy_ev	-0.870625
PM7_Electrophilicity_ev	7.786914608758076
OPENEYE_Name	diethyl-[2-[[2-(4-propoxyphenyl)-6-(trifluoromethyl)-4-quinolyl]oxy]ethyl]ammonium
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)C(F)(F)F)OCC[NH+](CC)CC)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+](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/p+1/fC25H30F3N2O2/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;6.1976,-1.2933,0;6.9144,-4.0294,0;7.9739,3.9827,0;5.6928,-2.1565,0;6.0512,-3.5246,0;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;5.766,-1.0409,0;6.45,-.8617,0;6.6293,-1.5457,0;6.662,-4.461,0;7.1669,-3.5978,0;7.3461,-4.2818,0;7.9712,3.4827,0;7.9765,4.4827,0;6.1244,-2.4089,0;5.2612,-1.9041,0;5.7988,-3.9562,0;6.3036,-3.093,0;4.0724,-2.9465,0;4.5772,-2.0833,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.9356,-3.4514,0;
Duplicates	CHEMBL5192625_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192625_p7.sdf