CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197550 (2540428)

Formula C₂₅H₂₃F₃N₂O₃

MW 456.47

InChIKey RUZNBYBKTJDHTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 5.6311

PSA 62.66

MR 121.192

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.92117

PM7_Total_Energy_ev -6036.67134

PM7_Electronic_Energy_ev -46699.18877

PM7_Dipole_Debye 3.34329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 454.8

PM7_COSMO_Volue_cubic_ang 527.24

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 3.2398454863240524

OPENEYE_Name (3-hydroxyphenyl)-[4-[[4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methyl]-1-piperidyl]methanone

SMILES c1cc(cc(c1)O)C(=O)N2CCC(CC2)Cc3ccc(cc3)Oc4ccc(cn4)C(F)(F)F

Canonical_SMILES Oc1cccc(c1)C(=O)N1CCC(CC1)Cc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F

InChI 1/C25H23F3N2O3/c26-25(27,28)20-6-9-23(29-16-20)33-22-7-4-17(5-8-22)14-18-10-12-30(13-11-18)24(32)19-2-1-3-21(31)15-19/h1-9,15-16,18,31H,10-14H2

InChI_3D 1S/C25H23F3N2O3/c26-25(27,28)20-6-9-23(29-16-20)33-22-7-4-17(5-8-22)14-18-10-12-30(13-11-18)24(32)19-2-1-3-21(31)15-19/h1-9,15-16,18,31H,10-14H2

AuxInfo 1/0/N:1,2,6,3,4,5,7,8,9,19,20,21,22,24,10,11,13,23,12,14,16,15,17,18,25,31,32,33,26,27,29,28,30/E:(4,5)(7,8)(10,11)(12,13)(26,27,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;d5;;;s2d10;s3d4;s5d11;s7d8;d6s10;s9;s12;;;s19;s20;s19s20;s13s23;s14;s11d17;s18s21s22;d18;s16;s15s17;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s29;/rC:3.5258,10.3792,0;2.5395,10.5447,0;-.8749,4.5156,0;-2.6099,4.5105,0;;3.8746,9.4365,0;-.8719,3.5104,0;-2.6069,3.5053,0;-.8675,.4975,0;2.2475,8.8343,0;.8675,1.5027,0;1.8986,9.7771,0;-1.7439,5.0105,0;.8675,.4975,0;-1.7379,3.0001,0;3.2372,8.6593,0;-.8675,1.5027,0;.174,10.0742,0;-2.1004,8.6979,0;-.767,7.5879,0;-1.4573,9.4704,0;-.1239,8.3604,0;-1.752,7.7605,0;-1.7468,6.0105,0;1.7328,-.0038,0;0,2.0104,0;-.4658,9.3056,0;-.1717,11.0125,0;3.5843,7.7214,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;3.8445,10.7644,0;2.366,11.0136,0;-.443,4.7675,0;-3.0433,4.7598,0;0,-.5,0;4.3677,9.3538,0;-.4375,3.263,0;-3.04,3.2553,0;-1.3001,.2469,0;1.927,8.4505,0;1.3012,1.7514,0;-2.532,8.4454,0;-2.4237,9.0793,0;-.3332,7.3391,0;-.9371,7.1177,0;-1.8918,9.7179,0;-1.29,9.9416,0;.3091,8.6104,0;.1983,7.978,0;-2.244,7.6713,0;-2.2468,6.0091,0;-1.2468,6.012,0;4.0772,7.6372,0;

Duplicates CHEMBL5197550

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197550.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197550.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197550.sdf

Formula	C₂₅H₂₃F₃N₂O₃
MW	456.47
InChIKey	RUZNBYBKTJDHTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	5.6311
PSA	62.66
MR	121.192
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.92117
PM7_Total_Energy_ev	-6036.67134
PM7_Electronic_Energy_ev	-46699.18877
PM7_Dipole_Debye	3.34329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	454.8
PM7_COSMO_Volue_cubic_ang	527.24
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	3.2398454863240524
OPENEYE_Name	(3-hydroxyphenyl)-[4-[[4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methyl]-1-piperidyl]methanone
SMILES	c1cc(cc(c1)O)C(=O)N2CCC(CC2)Cc3ccc(cc3)Oc4ccc(cn4)C(F)(F)F
Canonical_SMILES	Oc1cccc(c1)C(=O)N1CCC(CC1)Cc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
InChI	1/C25H23F3N2O3/c26-25(27,28)20-6-9-23(29-16-20)33-22-7-4-17(5-8-22)14-18-10-12-30(13-11-18)24(32)19-2-1-3-21(31)15-19/h1-9,15-16,18,31H,10-14H2
InChI_3D	1S/C25H23F3N2O3/c26-25(27,28)20-6-9-23(29-16-20)33-22-7-4-17(5-8-22)14-18-10-12-30(13-11-18)24(32)19-2-1-3-21(31)15-19/h1-9,15-16,18,31H,10-14H2
AuxInfo	1/0/N:1,2,6,3,4,5,7,8,9,19,20,21,22,24,10,11,13,23,12,14,16,15,17,18,25,31,32,33,26,27,29,28,30/E:(4,5)(7,8)(10,11)(12,13)(26,27,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;d5;;;s2d10;s3d4;s5d11;s7d8;d6s10;s9;s12;;;s19;s20;s19s20;s13s23;s14;s11d17;s18s21s22;d18;s16;s15s17;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s29;/rC:3.5258,10.3792,0;2.5395,10.5447,0;-.8749,4.5156,0;-2.6099,4.5105,0;;3.8746,9.4365,0;-.8719,3.5104,0;-2.6069,3.5053,0;-.8675,.4975,0;2.2475,8.8343,0;.8675,1.5027,0;1.8986,9.7771,0;-1.7439,5.0105,0;.8675,.4975,0;-1.7379,3.0001,0;3.2372,8.6593,0;-.8675,1.5027,0;.174,10.0742,0;-2.1004,8.6979,0;-.767,7.5879,0;-1.4573,9.4704,0;-.1239,8.3604,0;-1.752,7.7605,0;-1.7468,6.0105,0;1.7328,-.0038,0;0,2.0104,0;-.4658,9.3056,0;-.1717,11.0125,0;3.5843,7.7214,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;3.8445,10.7644,0;2.366,11.0136,0;-.443,4.7675,0;-3.0433,4.7598,0;0,-.5,0;4.3677,9.3538,0;-.4375,3.263,0;-3.04,3.2553,0;-1.3001,.2469,0;1.927,8.4505,0;1.3012,1.7514,0;-2.532,8.4454,0;-2.4237,9.0793,0;-.3332,7.3391,0;-.9371,7.1177,0;-1.8918,9.7179,0;-1.29,9.9416,0;.3091,8.6104,0;.1983,7.978,0;-2.244,7.6713,0;-2.2468,6.0091,0;-1.2468,6.012,0;4.0772,7.6372,0;
Duplicates	CHEMBL5197550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197550.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197550.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197550.sdf