CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197490_p7 (2540356)

Formula C₂₆H₂₈BrFN₃O₂

MW 513.43

InChIKey YQBUNHYRWANHPP-BGNZTIMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.76

logP 4.6591

PSA 62.64

MR 134.145

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.31505

PM7_Total_Energy_ev -5402.6041

PM7_Electronic_Energy_ev -48930.85439

PM7_Dipole_Debye 17.33297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.523

PM7_LUMO_Energy_ev -3.603

PM7_COSMO_Area_square_ang 466.47

PM7_COSMO_Volue_cubic_ang 575.55

PM7_Electron_Affinity_ev 3.603

PM7_Ionization_Energy_ev 11.523

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -7.563

PM7_Electronigativity_ev 7.563

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 7.222092045454546

OPENEYE_Name [2-[[[3-bromo-5-[(4-fluorobenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl-diethyl-ammonium

SMILES c1ccc(c(c1)CNC(=O)c2cc(cc(c2)Br)NC(=O)c3ccc(cc3)F)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1ccccc1CNC(=O)c1cc(Br)cc(c1)NC(=O)c1ccc(cc1)F)CC

InChI 1/C26H27BrFN3O2/c1-3-31(4-2)17-20-8-6-5-7-19(20)16-29-25(32)21-13-22(27)15-24(14-21)30-26(33)18-9-11-23(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)/p+1/fC26H28BrFN3O2/h29-31H/q+1

InChI_3D 1S/C26H27BrFN3O2/c1-3-31(4-2)17-20-8-6-5-7-19(20)16-29-25(32)21-13-22(27)15-24(14-21)30-26(33)18-9-11-23(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)/p+1

AuxInfo 1/1/N:21,22,25,26,1,2,5,6,3,4,7,8,10,9,11,23,24,12,14,15,13,18,17,16,20,19,33,32,28,27,29,31,30/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;d5;d6s14;s9d11;s7d8;d10s11;s12;s13;;;s14;s15;s21;s22;s16s19;s20s23;s24s25s26;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;6.938,6.9911,0;5.203,6.9912,0;.8675,.4975,0;-.8675,1.5027,0;6.938,7.9963,0;5.203,7.9964,0;4.3389,3.4925,0;5.2043,1.9886,0;6.0741,3.4898,0;6.0704,6.4937,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2043,3.9937,0;6.0705,8.5041,0;6.0785,2.4847,0;6.0704,5.4937,0;3.467,1.995,0;2,4.0104,0;-2,4.0104,0;1.735,2.0001,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;5.2043,4.9937,0;2.6025,2.4976,0;0,4.0104,0;6.9364,4.9936,0;3.4641,.995,0;6.0706,9.5041,0;6.9438,1.9834,0;0,-.5,0;-1.3001,.2469,0;7.3706,6.7405,0;4.7703,6.7406,0;1.3001,.2469,0;-1.3012,1.7514,0;7.3718,8.245,0;4.7693,8.2452,0;3.9063,3.7431,0;5.2021,1.4886,0;6.5067,3.7405,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;4.7713,5.2437,0;2.604,2.9976,0;0,4.5104,0;

Duplicates CHEMBL5197490_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p7.sdf

Formula	C₂₆H₂₈BrFN₃O₂
MW	513.43
InChIKey	YQBUNHYRWANHPP-BGNZTIMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.76
logP	4.6591
PSA	62.64
MR	134.145
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.31505
PM7_Total_Energy_ev	-5402.6041
PM7_Electronic_Energy_ev	-48930.85439
PM7_Dipole_Debye	17.33297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.523
PM7_LUMO_Energy_ev	-3.603
PM7_COSMO_Area_square_ang	466.47
PM7_COSMO_Volue_cubic_ang	575.55
PM7_Electron_Affinity_ev	3.603
PM7_Ionization_Energy_ev	11.523
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-7.563
PM7_Electronigativity_ev	7.563
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	7.222092045454546
OPENEYE_Name	[2-[[[3-bromo-5-[(4-fluorobenzoyl)amino]benzoyl]amino]methyl]phenyl]methyl-diethyl-ammonium
SMILES	c1ccc(c(c1)CNC(=O)c2cc(cc(c2)Br)NC(=O)c3ccc(cc3)F)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccccc1CNC(=O)c1cc(Br)cc(c1)NC(=O)c1ccc(cc1)F)CC
InChI	1/C26H27BrFN3O2/c1-3-31(4-2)17-20-8-6-5-7-19(20)16-29-25(32)21-13-22(27)15-24(14-21)30-26(33)18-9-11-23(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)/p+1/fC26H28BrFN3O2/h29-31H/q+1
InChI_3D	1S/C26H27BrFN3O2/c1-3-31(4-2)17-20-8-6-5-7-19(20)16-29-25(32)21-13-22(27)15-24(14-21)30-26(33)18-9-11-23(28)12-10-18/h5-15H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,33)/p+1
AuxInfo	1/1/N:21,22,25,26,1,2,5,6,3,4,7,8,10,9,11,23,24,12,14,15,13,18,17,16,20,19,33,32,28,27,29,31,30/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;s3d4;d9s10;d5;d6s14;s9d11;s7d8;d10s11;s12;s13;;;s14;s15;s21;s22;s16s19;s20s23;s24s25s26;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;-.8675,.4975,0;6.938,6.9911,0;5.203,6.9912,0;.8675,.4975,0;-.8675,1.5027,0;6.938,7.9963,0;5.203,7.9964,0;4.3389,3.4925,0;5.2043,1.9886,0;6.0741,3.4898,0;6.0704,6.4937,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2043,3.9937,0;6.0705,8.5041,0;6.0785,2.4847,0;6.0704,5.4937,0;3.467,1.995,0;2,4.0104,0;-2,4.0104,0;1.735,2.0001,0;0,3.0104,0;1,4.0104,0;-1,4.0104,0;5.2043,4.9937,0;2.6025,2.4976,0;0,4.0104,0;6.9364,4.9936,0;3.4641,.995,0;6.0706,9.5041,0;6.9438,1.9834,0;0,-.5,0;-1.3001,.2469,0;7.3706,6.7405,0;4.7703,6.7406,0;1.3001,.2469,0;-1.3012,1.7514,0;7.3718,8.245,0;4.7693,8.2452,0;3.9063,3.7431,0;5.2021,1.4886,0;6.5067,3.7405,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-2,4.5104,0;-2,3.5104,0;-2.5,4.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;.5,3.0104,0;-.5,3.0104,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;4.7713,5.2437,0;2.604,2.9976,0;0,4.5104,0;
Duplicates	CHEMBL5197490_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197490_p7.sdf