CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190024_p0 (2532188)

Formula C₂₅H₃₀F₂N₂O₃

MW 444.52

InChIKey HTJLDKSTNXIVIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 6.0126

PSA 43.82

MR 123.302

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.01867

PM7_Total_Energy_ev -5664.22366

PM7_Electronic_Energy_ev -47723.53275

PM7_Dipole_Debye 3.70681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 458.5

PM7_COSMO_Volue_cubic_ang 538.61

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 3.0763126074309137

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

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

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCCN(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

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

AuxInfo 1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.9256,-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;-.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;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;-.3638,-1.5005,0;

Duplicates CHEMBL5190024_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p0.sdf

Formula	C₂₅H₃₀F₂N₂O₃
MW	444.52
InChIKey	HTJLDKSTNXIVIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	6.0126
PSA	43.82
MR	123.302
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.01867
PM7_Total_Energy_ev	-5664.22366
PM7_Electronic_Energy_ev	-47723.53275
PM7_Dipole_Debye	3.70681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	458.5
PM7_COSMO_Volue_cubic_ang	538.61
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	3.0763126074309137
OPENEYE_Name	2-[[6-(difluoromethoxy)-2-(4-propoxyphenyl)-4-quinolyl]oxy]-~{N},~{N}-diethyl-ethanamine
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)F)OCCN(CC)CC)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCCN(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
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
AuxInfo	1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.9256,-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;-.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;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;-.3638,-1.5005,0;
Duplicates	CHEMBL5190024_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190024_p0.sdf