CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198076_p0 (2540987)

Formula C₁₉H₂₃BrFNO₃

MW 412.3

InChIKey FUFOFEZQRVLOLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.5378

PSA 39.72

MR 100.345

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.5351

PM7_Total_Energy_ev -4402.77389

PM7_Electronic_Energy_ev -31978.64592

PM7_Dipole_Debye 3.26577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 407.2

PM7_COSMO_Volue_cubic_ang 446.41

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.4445

PM7_Electronigativity_ev 4.4445

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.394083171736759

OPENEYE_Name 2-[4-bromo-5-(2-fluoroethoxy)-2-methoxy-phenyl]-~{N}-[(2-methoxyphenyl)methyl]ethanamine

SMILES c1ccc(c(c1)CNCCc2cc(c(cc2OC)Br)OCCF)OC

Canonical_SMILES FCCOc1cc(CCNCc2ccccc2OC)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

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

AuxInfo 1/0/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/rA:48nCCCCCCCCCCCCCCCCCCCNOOOFBrHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.1903,-.0101,0;6.9313,.9847,0;.8675,1.5027,0;5.1961,.9899,0;0,2.0104,0;6.0593,-.5153,0;6.0622,1.4899,0;6.9342,-.0204,0;-.866,3.5104,0;6.9305,2.9886,0;4.3316,1.4925,0;1.735,2.0001,0;3.467,1.995,0;5.1845,-2.0101,0;4.3155,-2.505,0;2.6025,2.4976,0;0,3.0104,0;6.0637,2.4899,0;6.0534,-1.5152,0;3.4465,-2.9999,0;7.7988,-.523,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7562,-.2582,0;7.3643,1.2347,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.1798,2.5552,0;6.6811,3.422,0;7.3639,3.238,0;4.0803,1.0602,0;4.5829,1.9248,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7183,2.4273,0;3.2158,1.5628,0;5.4319,-2.4446,0;4.937,-1.5756,0;4.5629,-2.9395,0;4.0681,-2.0705,0;2.604,2.9976,0;

Duplicates CHEMBL5198076_p0;CHEMBL5222418_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p0.sdf

Formula	C₁₉H₂₃BrFNO₃
MW	412.3
InChIKey	FUFOFEZQRVLOLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.5378
PSA	39.72
MR	100.345
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.5351
PM7_Total_Energy_ev	-4402.77389
PM7_Electronic_Energy_ev	-31978.64592
PM7_Dipole_Debye	3.26577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	407.2
PM7_COSMO_Volue_cubic_ang	446.41
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.4445
PM7_Electronigativity_ev	4.4445
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.394083171736759
OPENEYE_Name	2-[4-bromo-5-(2-fluoroethoxy)-2-methoxy-phenyl]-~{N}-[(2-methoxyphenyl)methyl]ethanamine
SMILES	c1ccc(c(c1)CNCCc2cc(c(cc2OC)Br)OCCF)OC
Canonical_SMILES	FCCOc1cc(CCNCc2ccccc2OC)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
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
AuxInfo	1/0/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/rA:48nCCCCCCCCCCCCCCCCCCCNOOOFBrHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;5.1903,-.0101,0;6.9313,.9847,0;.8675,1.5027,0;5.1961,.9899,0;0,2.0104,0;6.0593,-.5153,0;6.0622,1.4899,0;6.9342,-.0204,0;-.866,3.5104,0;6.9305,2.9886,0;4.3316,1.4925,0;1.735,2.0001,0;3.467,1.995,0;5.1845,-2.0101,0;4.3155,-2.505,0;2.6025,2.4976,0;0,3.0104,0;6.0637,2.4899,0;6.0534,-1.5152,0;3.4465,-2.9999,0;7.7988,-.523,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7562,-.2582,0;7.3643,1.2347,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.1798,2.5552,0;6.6811,3.422,0;7.3639,3.238,0;4.0803,1.0602,0;4.5829,1.9248,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7183,2.4273,0;3.2158,1.5628,0;5.4319,-2.4446,0;4.937,-1.5756,0;4.5629,-2.9395,0;4.0681,-2.0705,0;2.604,2.9976,0;
Duplicates	CHEMBL5198076_p0;CHEMBL5222418_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198076_p0.sdf