CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198076_p7 (2540988)

Formula C₁₉H₂₄BrFNO₃

MW 413.31

InChIKey FUFOFEZQRVLOLI-IBRNKLATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.1207

PSA 44.3

MR 101.602

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.36271

PM7_Total_Energy_ev -4410.52227

PM7_Electronic_Energy_ev -33066.50919

PM7_Dipole_Debye 14.62136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.413

PM7_LUMO_Energy_ev -3.587

PM7_COSMO_Area_square_ang 402.41

PM7_COSMO_Volue_cubic_ang 448.18

PM7_Electron_Affinity_ev 3.587

PM7_Ionization_Energy_ev 11.413

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -7.5

PM7_Electronigativity_ev 7.5

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 7.187579861998467

OPENEYE_Name 2-[4-bromo-5-(2-fluoroethoxy)-2-methoxy-phenyl]ethyl-[(2-methoxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH2+]CCc2cc(c(cc2OC)Br)OCCF)OC

Canonical_SMILES FCCOc1cc(CC[NH2+]Cc2ccccc2OC)c(cc1Br)OC

InChI 1/C19H23BrFNO3/c1-23-17-6-4-3-5-15(17)13-22-9-7-14-11-19(25-10-8-21)16(20)12-18(14)24-2/h3-6,11-12,22H,7-10,13H2,1-2H3/p+1/fC19H24BrFNO3/h22H/q+1

InChI_3D 1S/C19H23BrFNO3/c1-23-17-6-4-3-5-15(17)13-22-9-7-14-11-19(25-10-8-21)16(20)12-18(14)24-2/h3-6,11-12,22H,7-10,13H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,4,15,19,17,18,5,6,16,8,7,12,9,11,10,25,24,20,21,22,23/F:m/rA:49nCCCCCCCCCCCCCCCCCCCN+OOOFBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;d6s8;s6d10;;;s8;s7;s15;;s18;s16s17;s9s13;s11s14;s10s18;s19;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.0681,3.4848,0;6.077,5.49,0;.8675,1.5027,0;5.205,3.9899,0;0,2.0104,0;6.9401,3.9849,0;5.205,4.9899,0;6.949,4.99,0;-.866,3.5104,0;4.3413,6.4912,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;7.7973,2.4798,0;7.7914,1.4798,0;2.6025,2.4976,0;0,3.0104,0;4.3398,5.4912,0;7.8032,3.4798,0;7.7855,.4798,0;7.8165,5.4874,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0659,2.9848,0;6.077,5.99,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.8413,6.4905,0;3.8413,6.492,0;4.342,6.9912,0;4.0888,3.9262,0;4.5862,3.0587,0;1.9837,1.5664,0;1.4863,2.4339,0;3.2213,3.4288,0;3.7187,2.5613,0;8.2973,2.4768,0;7.2973,2.4827,0;7.2914,1.4828,0;8.2914,1.4769,0;2.8512,2.0638,0;2.3538,2.9313,0;

Duplicates CHEMBL5198076_p7;CHEMBL5222418_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p7.sdf

Formula	C₁₉H₂₄BrFNO₃
MW	413.31
InChIKey	FUFOFEZQRVLOLI-IBRNKLATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.1207
PSA	44.3
MR	101.602
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.36271
PM7_Total_Energy_ev	-4410.52227
PM7_Electronic_Energy_ev	-33066.50919
PM7_Dipole_Debye	14.62136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.413
PM7_LUMO_Energy_ev	-3.587
PM7_COSMO_Area_square_ang	402.41
PM7_COSMO_Volue_cubic_ang	448.18
PM7_Electron_Affinity_ev	3.587
PM7_Ionization_Energy_ev	11.413
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-7.5
PM7_Electronigativity_ev	7.5
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	7.187579861998467
OPENEYE_Name	2-[4-bromo-5-(2-fluoroethoxy)-2-methoxy-phenyl]ethyl-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH2+]CCc2cc(c(cc2OC)Br)OCCF)OC
Canonical_SMILES	FCCOc1cc(CC[NH2+]Cc2ccccc2OC)c(cc1Br)OC
InChI	1/C19H23BrFNO3/c1-23-17-6-4-3-5-15(17)13-22-9-7-14-11-19(25-10-8-21)16(20)12-18(14)24-2/h3-6,11-12,22H,7-10,13H2,1-2H3/p+1/fC19H24BrFNO3/h22H/q+1
InChI_3D	1S/C19H23BrFNO3/c1-23-17-6-4-3-5-15(17)13-22-9-7-14-11-19(25-10-8-21)16(20)12-18(14)24-2/h3-6,11-12,22H,7-10,13H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,4,15,19,17,18,5,6,16,8,7,12,9,11,10,25,24,20,21,22,23/F:m/rA:49nCCCCCCCCCCCCCCCCCCCN+OOOFBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;d6s8;s6d10;;;s8;s7;s15;;s18;s16s17;s9s13;s11s14;s10s18;s19;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;6.0681,3.4848,0;6.077,5.49,0;.8675,1.5027,0;5.205,3.9899,0;0,2.0104,0;6.9401,3.9849,0;5.205,4.9899,0;6.949,4.99,0;-.866,3.5104,0;4.3413,6.4912,0;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;7.7973,2.4798,0;7.7914,1.4798,0;2.6025,2.4976,0;0,3.0104,0;4.3398,5.4912,0;7.8032,3.4798,0;7.7855,.4798,0;7.8165,5.4874,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0659,2.9848,0;6.077,5.99,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.8413,6.4905,0;3.8413,6.492,0;4.342,6.9912,0;4.0888,3.9262,0;4.5862,3.0587,0;1.9837,1.5664,0;1.4863,2.4339,0;3.2213,3.4288,0;3.7187,2.5613,0;8.2973,2.4768,0;7.2973,2.4827,0;7.2914,1.4828,0;8.2914,1.4769,0;2.8512,2.0638,0;2.3538,2.9313,0;
Duplicates	CHEMBL5198076_p7;CHEMBL5222418_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p7.sdf