CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199867_p0 (2542862)

Formula C₂₆H₂₉F₃N₂O₃

MW 474.53

InChIKey WOZJPQBQYPOPDO-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

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 6.77

logP 6.3918

PSA 43.82

MR 129.999

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.09019

PM7_Total_Energy_ev -6239.71111

PM7_Electronic_Energy_ev -52926.92776

PM7_Dipole_Debye 3.84162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 466.23

PM7_COSMO_Volue_cubic_ang 553.76

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 3.0881143308746046

OPENEYE_Name 4-[2-(1-piperidyl)ethoxy]-2-(4-propoxyphenyl)-6-(trifluoromethoxy)quinoline

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)(F)F)OCCN4CCCCC4)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCCN2CCCCC2)c2c(n1)ccc(c2)OC(F)(F)F

InChI 1/C26H29F3N2O3/c1-2-15-32-20-8-6-19(7-9-20)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-21(34-26(27,28)29)10-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3

InChI_3D 1S/C26H29F3N2O3/c1-2-15-32-20-8-6-19(7-9-20)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-21(34-26(27,28)29)10-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3

AuxInfo 1/0/N:21,22,16,17,18,1,2,4,5,6,3,19,20,23,24,25,7,8,10,12,13,9,11,15,14,26,32,33,34,27,28,29,30,31/E:(4,5)(6,7)(8,9)(12,13)(27,28,29)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;s16;s16;s17;s18;;s21;;s22;s23;;s11d15;s19s20s23;s12s24;s14s25;s13s26;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;/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;6.9234,-4.0346,0;6.056,-4.5323,0;6.9319,-3.0346,0;5.1883,-4.0249,0;6.0642,-2.5272,0;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;-1.5128,-1.8772,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-1.5143,-.8772,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;-1.5113,-2.8772,0;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;7.4164,-3.951,0;7.0923,-4.5053,0;6.376,-4.9165,0;5.7329,-4.9139,0;7.106,-2.5659,0;7.4236,-3.1252,0;5.0156,-4.4941,0;4.6961,-3.9373,0;5.7465,-2.1411,0;6.3885,-2.1466,0;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;

Duplicates CHEMBL5199867_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p0.sdf

Formula	C₂₆H₂₉F₃N₂O₃
MW	474.53
InChIKey	WOZJPQBQYPOPDO-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
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	6.77
logP	6.3918
PSA	43.82
MR	129.999
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.09019
PM7_Total_Energy_ev	-6239.71111
PM7_Electronic_Energy_ev	-52926.92776
PM7_Dipole_Debye	3.84162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	466.23
PM7_COSMO_Volue_cubic_ang	553.76
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	3.0881143308746046
OPENEYE_Name	4-[2-(1-piperidyl)ethoxy]-2-(4-propoxyphenyl)-6-(trifluoromethoxy)quinoline
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OC(F)(F)F)OCCN4CCCCC4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCCN2CCCCC2)c2c(n1)ccc(c2)OC(F)(F)F
InChI	1/C26H29F3N2O3/c1-2-15-32-20-8-6-19(7-9-20)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-21(34-26(27,28)29)10-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3
InChI_3D	1S/C26H29F3N2O3/c1-2-15-32-20-8-6-19(7-9-20)24-18-25(33-16-14-31-12-4-3-5-13-31)22-17-21(34-26(27,28)29)10-11-23(22)30-24/h6-11,17-18H,2-5,12-16H2,1H3
AuxInfo	1/0/N:21,22,16,17,18,1,2,4,5,6,3,19,20,23,24,25,7,8,10,12,13,9,11,15,14,26,32,33,34,27,28,29,30,31/E:(4,5)(6,7)(8,9)(12,13)(27,28,29)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;s16;s16;s17;s18;;s21;;s22;s23;;s11d15;s19s20s23;s12s24;s14s25;s13s26;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;/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;6.9234,-4.0346,0;6.056,-4.5323,0;6.9319,-3.0346,0;5.1883,-4.0249,0;6.0642,-2.5272,0;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;-1.5128,-1.8772,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-1.5143,-.8772,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;-1.5113,-2.8772,0;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;7.4164,-3.951,0;7.0923,-4.5053,0;6.376,-4.9165,0;5.7329,-4.9139,0;7.106,-2.5659,0;7.4236,-3.1252,0;5.0156,-4.4941,0;4.6961,-3.9373,0;5.7465,-2.1411,0;6.3885,-2.1466,0;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;
Duplicates	CHEMBL5199867_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199867_p0.sdf