CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190024_p7 (2532189)

Formula C₂₅H₃₁F₂N₂O₃

MW 445.53

InChIKey HTJLDKSTNXIVIL-FUVWKXBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 4.5955

PSA 45.02

MR 124.56

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.242

PM7_Total_Energy_ev -5671.68382

PM7_Electronic_Energy_ev -48476.15272

PM7_Dipole_Debye 15.8441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.79

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 457.06

PM7_COSMO_Volue_cubic_ang 543.54

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 10.79

PM7_Energy_Gap_ev 6.937

PM7_Global_Hardness_ev 3.4685

PM7_Global_Softness_ev 0.2883090673201672

PM7_Chemical_Potential_ev -7.3215

PM7_Electronigativity_ev 7.3215

PM7_Back_Donation_Energy_ev -0.867125

PM7_Electrophilicity_ev 7.72731184229494

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

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

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+](CC)CC)c2c(n1)ccc(c2)OC(F)F

InChI 1/C25H30F2N2O3/c1-4-14-30-19-9-7-18(8-10-19)23-17-24(31-15-13-29(5-2)6-3)21-16-20(32-25(26)27)11-12-22(21)28-23/h7-12,16-17,25H,4-6,13-15H2,1-3H3/p+1/fC25H31F2N2O3/h29H/q+1

InChI_3D 1S/C25H30F2N2O3/c1-4-14-30-19-9-7-18(8-10-19)23-17-24(31-15-13-29(5-2)6-3)21-16-20(32-25(26)27)11-12-22(21)28-23/h7-12,16-17,25H,4-6,13-15H2,1-3H3/p+1

AuxInfo 1/1/N:16,17,18,19,20,21,1,2,4,5,6,3,22,23,24,7,8,10,12,13,9,11,15,14,25,31,32,26,27,28,29,30/E:(2,3)(5,6)(7,8)(9,10)(26,27)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;;;s16;s17;s18;;s19;s22;;s11d15;s20s21s22;s12s23;s14s24;s13s25;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;s25;s27;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.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;-.8638,-1.5013,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-.8653,-.5013,0;-1.8638,-1.5027,0;-.8624,-2.5013,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.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;-.3638,-1.5005,0;4.9356,-3.4514,0;

Duplicates CHEMBL5190024_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p7.sdf

Formula	C₂₅H₃₁F₂N₂O₃
MW	445.53
InChIKey	HTJLDKSTNXIVIL-FUVWKXBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	4.5955
PSA	45.02
MR	124.56
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.242
PM7_Total_Energy_ev	-5671.68382
PM7_Electronic_Energy_ev	-48476.15272
PM7_Dipole_Debye	15.8441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.79
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	457.06
PM7_COSMO_Volue_cubic_ang	543.54
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	10.79
PM7_Energy_Gap_ev	6.937
PM7_Global_Hardness_ev	3.4685
PM7_Global_Softness_ev	0.2883090673201672
PM7_Chemical_Potential_ev	-7.3215
PM7_Electronigativity_ev	7.3215
PM7_Back_Donation_Energy_ev	-0.867125
PM7_Electrophilicity_ev	7.72731184229494
OPENEYE_Name	2-[[6-(difluoromethoxy)-2-(4-propoxyphenyl)-4-quinolyl]oxy]ethyl-diethyl-ammonium
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)F)OCC[NH+](CC)CC)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+](CC)CC)c2c(n1)ccc(c2)OC(F)F
InChI	1/C25H30F2N2O3/c1-4-14-30-19-9-7-18(8-10-19)23-17-24(31-15-13-29(5-2)6-3)21-16-20(32-25(26)27)11-12-22(21)28-23/h7-12,16-17,25H,4-6,13-15H2,1-3H3/p+1/fC25H31F2N2O3/h29H/q+1
InChI_3D	1S/C25H30F2N2O3/c1-4-14-30-19-9-7-18(8-10-19)23-17-24(31-15-13-29(5-2)6-3)21-16-20(32-25(26)27)11-12-22(21)28-23/h7-12,16-17,25H,4-6,13-15H2,1-3H3/p+1
AuxInfo	1/1/N:16,17,18,19,20,21,1,2,4,5,6,3,22,23,24,7,8,10,12,13,9,11,15,14,25,31,32,26,27,28,29,30/E:(2,3)(5,6)(7,8)(9,10)(26,27)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;;;s16;s17;s18;;s19;s22;;s11d15;s20s21s22;s12s23;s14s24;s13s25;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;s25;s27;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.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;-.8638,-1.5013,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-.8653,-.5013,0;-1.8638,-1.5027,0;-.8624,-2.5013,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.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;-.3638,-1.5005,0;4.9356,-3.4514,0;
Duplicates	CHEMBL5190024_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p7.sdf