CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191571_p0 (2533908)

Formula C₁₇H₁₉BrFNO₂

MW 368.25

InChIKey ULBDFHXTQOMTQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.3286

PSA 30.49

MR 88.9527

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.86353

PM7_Total_Energy_ev -3808.27285

PM7_Electronic_Energy_ev -25771.90249

PM7_Dipole_Debye 0.89365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 356.56

PM7_COSMO_Volue_cubic_ang 389.26

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.5806063145809413

OPENEYE_Name 2-(3-bromo-2,5-dimethoxy-phenyl)-~{N}-[(3-fluorophenyl)methyl]ethanamine

SMILES c1cc(cc(c1)F)CNCCc2cc(cc(c2OC)Br)OC

Canonical_SMILES COc1c(CCNCc2cccc(c2)F)cc(cc1Br)OC

InChI 1/C17H19BrFNO2/c1-21-15-9-13(17(22-2)16(18)10-15)6-7-20-11-12-4-3-5-14(19)8-12/h3-5,8-10,20H,6-7,11H2,1-2H3

InChI_3D 1S/C17H19BrFNO2/c1-21-15-9-13(17(22-2)16(18)10-15)6-7-20-11-12-4-3-5-14(19)8-12/h3-5,8-10,20H,6-7,11H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,15,17,5,4,6,16,7,8,11,9,12,10,22,21,18,19,20/rA:41nCCCCCCCCCCCCCCCCCNOOFBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d5;d4;s4d6;s8;d3s5;s6d10;;;s8;s7;s15;s16s17;s9s13;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;1.7277,-4.005,0;.8675,1.5027,0;2.591,-5.5102,0;.8675,.4975,0;2.5937,-3.505,0;1.7219,-5.005,0;3.4628,-4.0101,0;0,2.0104,0;3.4658,-5.0153,0;-.0101,-4.9975,0;5.1949,-4.01,0;2.5952,-2.505,0;1.7328,-.0038,0;2.5966,-1.505,0;2.5981,-.505,0;.8537,-5.5013,0;4.3288,-3.5101,0;0,3.0104,0;4.3304,-5.5178,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2954,-3.7538,0;1.3012,1.7514,0;2.588,-6.0102,0;.2417,-4.5656,0;-.262,-5.4294,0;-.4421,-4.7456,0;4.9449,-4.4431,0;5.4448,-3.577,0;5.6279,-4.26,0;3.0952,-2.5057,0;2.0952,-2.5043,0;1.4822,-.4364,0;1.9834,.4289,0;3.0966,-1.5057,0;2.0966,-1.5043,0;3.0315,-.2556,0;

Duplicates CHEMBL5191571_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p0.sdf

Formula	C₁₇H₁₉BrFNO₂
MW	368.25
InChIKey	ULBDFHXTQOMTQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.3286
PSA	30.49
MR	88.9527
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.86353
PM7_Total_Energy_ev	-3808.27285
PM7_Electronic_Energy_ev	-25771.90249
PM7_Dipole_Debye	0.89365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	356.56
PM7_COSMO_Volue_cubic_ang	389.26
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.5806063145809413
OPENEYE_Name	2-(3-bromo-2,5-dimethoxy-phenyl)-~{N}-[(3-fluorophenyl)methyl]ethanamine
SMILES	c1cc(cc(c1)F)CNCCc2cc(cc(c2OC)Br)OC
Canonical_SMILES	COc1c(CCNCc2cccc(c2)F)cc(cc1Br)OC
InChI	1/C17H19BrFNO2/c1-21-15-9-13(17(22-2)16(18)10-15)6-7-20-11-12-4-3-5-14(19)8-12/h3-5,8-10,20H,6-7,11H2,1-2H3
InChI_3D	1S/C17H19BrFNO2/c1-21-15-9-13(17(22-2)16(18)10-15)6-7-20-11-12-4-3-5-14(19)8-12/h3-5,8-10,20H,6-7,11H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,15,17,5,4,6,16,7,8,11,9,12,10,22,21,18,19,20/rA:41nCCCCCCCCCCCCCCCCCNOOFBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d5;d4;s4d6;s8;d3s5;s6d10;;;s8;s7;s15;s16s17;s9s13;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;1.7277,-4.005,0;.8675,1.5027,0;2.591,-5.5102,0;.8675,.4975,0;2.5937,-3.505,0;1.7219,-5.005,0;3.4628,-4.0101,0;0,2.0104,0;3.4658,-5.0153,0;-.0101,-4.9975,0;5.1949,-4.01,0;2.5952,-2.505,0;1.7328,-.0038,0;2.5966,-1.505,0;2.5981,-.505,0;.8537,-5.5013,0;4.3288,-3.5101,0;0,3.0104,0;4.3304,-5.5178,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2954,-3.7538,0;1.3012,1.7514,0;2.588,-6.0102,0;.2417,-4.5656,0;-.262,-5.4294,0;-.4421,-4.7456,0;4.9449,-4.4431,0;5.4448,-3.577,0;5.6279,-4.26,0;3.0952,-2.5057,0;2.0952,-2.5043,0;1.4822,-.4364,0;1.9834,.4289,0;3.0966,-1.5057,0;2.0966,-1.5043,0;3.0315,-.2556,0;
Duplicates	CHEMBL5191571_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191571_p0.sdf