CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189670_p7 (2531769)

Formula C₂₆H₂₇BrFN₂O₂

MW 498.42

InChIKey LVHRHCDSJCEAPX-YTSPWBAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 5.8169

PSA 33.98

MR 133.509

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.46917

PM7_Total_Energy_ev -5201.71984

PM7_Electronic_Energy_ev -45472.0793

PM7_Dipole_Debye 12.73744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.837

PM7_LUMO_Energy_ev -3.962

PM7_COSMO_Area_square_ang 457.31

PM7_COSMO_Volue_cubic_ang 547.97

PM7_Electron_Affinity_ev 3.962

PM7_Ionization_Energy_ev 10.837

PM7_Energy_Gap_ev 6.875

PM7_Global_Hardness_ev 3.4375

PM7_Global_Softness_ev 0.2909090909090909

PM7_Chemical_Potential_ev -7.3995

PM7_Electronigativity_ev 7.3995

PM7_Back_Donation_Energy_ev -0.859375

PM7_Electrophilicity_ev 7.964014581818182

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

SMILES c1ccc(cc1)OCC(=O)N(c2cccc(c2)F)C3CC[NH+](CC3)Cc4ccccc4Br

Canonical_SMILES Fc1cccc(c1)N(C(=O)COc1ccccc1)[C@@H]1CC[N@H+](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/p+1/fC26H27BrFN2O2/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOFBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:6.3578,-2.1824,0;-3.4052,4.6989,0;5.718,-1.4139,0;6.0176,-3.1228,0;-3.0705,5.6413,0;-.8083,-4.0976,0;-2.7609,3.9341,0;-.4613,-3.1597,0;4.7279,-1.5875,0;5.0275,-3.2964,0;-.1641,-4.8692,0;-2.0815,5.8207,0;1.1677,-3.7571,0;-1.7718,4.1135,0;.5235,-2.9855,0;4.3776,-2.5296,0;.8272,-4.7029,0;-1.4271,5.0577,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;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;-.4432,5.2362,0;6.8503,-2.0961,0;-3.8972,4.6097,0;5.8901,-.9444,0;6.3392,-3.5057,0;-3.3944,6.0222,0;-1.3011,-4.1825,0;-2.9302,3.4637,0;-.7818,-2.7759,0;4.408,-1.2032,0;4.8574,-3.7666,0;-.3376,-5.3381,0;-1.9142,6.2919,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.3221,2.3928,0;

Duplicates CHEMBL5189670_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p7.sdf

Formula	C₂₆H₂₇BrFN₂O₂
MW	498.42
InChIKey	LVHRHCDSJCEAPX-YTSPWBAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	5.8169
PSA	33.98
MR	133.509
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.46917
PM7_Total_Energy_ev	-5201.71984
PM7_Electronic_Energy_ev	-45472.0793
PM7_Dipole_Debye	12.73744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.837
PM7_LUMO_Energy_ev	-3.962
PM7_COSMO_Area_square_ang	457.31
PM7_COSMO_Volue_cubic_ang	547.97
PM7_Electron_Affinity_ev	3.962
PM7_Ionization_Energy_ev	10.837
PM7_Energy_Gap_ev	6.875
PM7_Global_Hardness_ev	3.4375
PM7_Global_Softness_ev	0.2909090909090909
PM7_Chemical_Potential_ev	-7.3995
PM7_Electronigativity_ev	7.3995
PM7_Back_Donation_Energy_ev	-0.859375
PM7_Electrophilicity_ev	7.964014581818182
OPENEYE_Name	~{N}-[1-[(2-bromophenyl)methyl]piperidin-1-ium-4-yl]-~{N}-(3-fluorophenyl)-2-phenoxy-acetamide
SMILES	c1ccc(cc1)OCC(=O)N(c2cccc(c2)F)C3CC[NH+](CC3)Cc4ccccc4Br
Canonical_SMILES	Fc1cccc(c1)N(C(=O)COc1ccccc1)[C@@H]1CC[N@H+](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/p+1/fC26H27BrFN2O2/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOFBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:6.3578,-2.1824,0;-3.4052,4.6989,0;5.718,-1.4139,0;6.0176,-3.1228,0;-3.0705,5.6413,0;-.8083,-4.0976,0;-2.7609,3.9341,0;-.4613,-3.1597,0;4.7279,-1.5875,0;5.0275,-3.2964,0;-.1641,-4.8692,0;-2.0815,5.8207,0;1.1677,-3.7571,0;-1.7718,4.1135,0;.5235,-2.9855,0;4.3776,-2.5296,0;.8272,-4.7029,0;-1.4271,5.0577,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;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;-.4432,5.2362,0;6.8503,-2.0961,0;-3.8972,4.6097,0;5.8901,-.9444,0;6.3392,-3.5057,0;-3.3944,6.0222,0;-1.3011,-4.1825,0;-2.9302,3.4637,0;-.7818,-2.7759,0;4.408,-1.2032,0;4.8574,-3.7666,0;-.3376,-5.3381,0;-1.9142,6.2919,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.3221,2.3928,0;
Duplicates	CHEMBL5189670_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189670_p7.sdf