CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189670_p0 (2531768)

Formula C₂₆H₂₆BrFN₂O₂

MW 497.41

InChIKey LVHRHCDSJCEAPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 5.6027

PSA 32.78

MR 132.546

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.79574

PM7_Total_Energy_ev -5194.12242

PM7_Electronic_Energy_ev -44686.62499

PM7_Dipole_Debye 5.32977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 460.05

PM7_COSMO_Volue_cubic_ang 546.14

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 2.696194348041646

OPENEYE_Name ~{N}-[1-[(2-bromophenyl)methyl]-4-piperidyl]-~{N}-(3-fluorophenyl)-2-phenoxy-acetamide

SMILES c1ccc(cc1)OCC(=O)N(c2cccc(c2)F)C3CCN(CC3)Cc4ccccc4Br

Canonical_SMILES Fc1cccc(c1)N(C(=O)COc1ccccc1)C1CCN(CC1)Cc1ccccc1Br

InChI 1/C26H26BrFN2O2/c27-25-12-5-4-7-20(25)18-29-15-13-22(14-16-29)30(23-9-6-8-21(28)17-23)26(31)19-32-24-10-2-1-3-11-24/h1-12,17,22H,13-16,18-19H2

InChI_3D 1S/C26H26BrFN2O2/c27-25-12-5-4-7-20(25)18-29-15-13-22(14-16-29)30(23-9-6-8-21(28)17-23)26(31)19-32-24-10-2-1-3-11-24/h1-12,17,22H,13-16,18-19H2

AuxInfo 1/0/N:1,3,4,2,5,6,7,11,8,9,10,12,20,21,22,23,13,25,26,14,17,24,15,16,18,19,32,31,27,28,29,30/E:(2,3)(10,11)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s3;d4;s6;s5;;d7;s8d13;d9s10;d11s13;d12s14;;;;s20;s21;s20s21;s14;s19;s22s23s25;s15s19s24;d19;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;/rC:6.3578,-2.1824,0;-.8721,5.5105,0;5.718,-1.4139,0;6.0176,-3.1228,0;-.0089,6.0155,0;-.8083,-4.0976,0;-.872,4.5104,0;-.4613,-3.1597,0;4.7279,-1.5875,0;5.0275,-3.2964,0;-.1641,-4.8692,0;.8631,5.5155,0;1.1677,-3.7571,0;0,4.0104,0;.5235,-2.9855,0;4.3776,-2.5296,0;.8272,-4.7029,0;.872,4.5104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;2.7506,-1.9356,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.3926,-2.7023,0;1.4682,-5.4705,0;1.7395,4.013,0;6.8503,-2.0961,0;-1.3058,5.7592,0;5.8901,-.9444,0;6.3392,-3.5057,0;-.0111,6.5155,0;-1.3011,-4.1825,0;-1.3046,4.2598,0;-.7818,-2.7759,0;4.408,-1.2032,0;4.8574,-3.7666,0;-.3376,-5.3381,0;1.2946,5.7681,0;1.6601,-3.67,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;

Duplicates CHEMBL5189670_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p0.sdf

Formula	C₂₆H₂₆BrFN₂O₂
MW	497.41
InChIKey	LVHRHCDSJCEAPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	5.6027
PSA	32.78
MR	132.546
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.79574
PM7_Total_Energy_ev	-5194.12242
PM7_Electronic_Energy_ev	-44686.62499
PM7_Dipole_Debye	5.32977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	460.05
PM7_COSMO_Volue_cubic_ang	546.14
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	2.696194348041646
OPENEYE_Name	~{N}-[1-[(2-bromophenyl)methyl]-4-piperidyl]-~{N}-(3-fluorophenyl)-2-phenoxy-acetamide
SMILES	c1ccc(cc1)OCC(=O)N(c2cccc(c2)F)C3CCN(CC3)Cc4ccccc4Br
Canonical_SMILES	Fc1cccc(c1)N(C(=O)COc1ccccc1)C1CCN(CC1)Cc1ccccc1Br
InChI	1/C26H26BrFN2O2/c27-25-12-5-4-7-20(25)18-29-15-13-22(14-16-29)30(23-9-6-8-21(28)17-23)26(31)19-32-24-10-2-1-3-11-24/h1-12,17,22H,13-16,18-19H2
InChI_3D	1S/C26H26BrFN2O2/c27-25-12-5-4-7-20(25)18-29-15-13-22(14-16-29)30(23-9-6-8-21(28)17-23)26(31)19-32-24-10-2-1-3-11-24/h1-12,17,22H,13-16,18-19H2
AuxInfo	1/0/N:1,3,4,2,5,6,7,11,8,9,10,12,20,21,22,23,13,25,26,14,17,24,15,16,18,19,32,31,27,28,29,30/E:(2,3)(10,11)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;d6;s3;d4;s6;s5;;d7;s8d13;d9s10;d11s13;d12s14;;;;s20;s21;s20s21;s14;s19;s22s23s25;s15s19s24;d19;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;/rC:6.3578,-2.1824,0;-.8721,5.5105,0;5.718,-1.4139,0;6.0176,-3.1228,0;-.0089,6.0155,0;-.8083,-4.0976,0;-.872,4.5104,0;-.4613,-3.1597,0;4.7279,-1.5875,0;5.0275,-3.2964,0;-.1641,-4.8692,0;.8631,5.5155,0;1.1677,-3.7571,0;0,4.0104,0;.5235,-2.9855,0;4.3776,-2.5296,0;.8272,-4.7029,0;.872,4.5104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;2.7506,-1.9356,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;3.3926,-2.7023,0;1.4682,-5.4705,0;1.7395,4.013,0;6.8503,-2.0961,0;-1.3058,5.7592,0;5.8901,-.9444,0;6.3392,-3.5057,0;-.0111,6.5155,0;-1.3011,-4.1825,0;-1.3046,4.2598,0;-.7818,-2.7759,0;4.408,-1.2032,0;4.8574,-3.7666,0;-.3376,-5.3381,0;1.2946,5.7681,0;1.6601,-3.67,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;
Duplicates	CHEMBL5189670_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p0.sdf