CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188141 (2530091)

Formula C₂₀H₂₁BrN₂O₃

MW 417.3

InChIKey FKDNRFGIZCNPMK-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.9563

PSA 71.19

MR 105.469

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.02796

PM7_Total_Energy_ev -4221.15211

PM7_Electronic_Energy_ev -33290.0662

PM7_Dipole_Debye 7.2326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 388.85

PM7_COSMO_Volue_cubic_ang 440.05

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 2.6919881391064027

OPENEYE_Name 9-bromo-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide

SMILES c1c(cc(c2c1CC(=CCO2)C)Br)C(=O)NCc3c(cc([nH]c3=O)C)C

Canonical_SMILES CC1=CCOc2c(C1)cc(cc2Br)C(=O)NCc1c(C)cc([nH]c1=O)C

InChI 1/C20H21BrN2O3/c1-11-4-5-26-18-14(6-11)8-15(9-17(18)21)19(24)22-10-16-12(2)7-13(3)23-20(16)25/h4,7-9H,5-6,10H2,1-3H3,(H,22,24)(H,23,25)/f/h22-23H

InChI_3D 1S/C20H21BrN2O3/c1-11-4-5-26-18-14(6-11)8-15(9-17(18)21)19(24)22-10-16-12(2)7-13(3)23-20(16)25/h4,7-9H,5-6,10H2,1-3H3,(H,22,24)(H,23,25)

AuxInfo 1/1/N:18,17,19,8,16,15,7,1,2,20,11,9,12,4,3,10,6,5,14,13,26,22,21,24,23,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;s7;d9;d8;d7;s10;s3;s4s11;s8;s9;s11;s12;s10;s12s13;s14s20;d13;d14;s5s16;s6;s1;s2;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;/rC:4.3277,-1.5151,0;5.2012,-.0051,0;4.3301,-.5075,0;5.1983,-2.0127,0;6.0693,-1.5102,0;6.0698,-.5102,0;-.8675,.4975,0;6.749,-3.6817,0;;.8675,.4975,0;5.7368,-3.7625,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;5.044,-3.0193,0;7.3207,-2.8456,0;0,-1,0;5.3747,-4.6947,0;-1.735,2.0001,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;1.735,2.0001,0;3.4663,.9937,0;7.0165,-1.8797,0;6.9368,-.0118,0;3.8949,-1.7655,0;5.202,.4949,0;-1.3001,.2469,0;6.9997,-4.1143,0;4.7626,-3.4326,0;4.5787,-2.8362,0;7.7528,-2.5941,0;7.6612,-3.2118,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.8408,-4.8757,0;4.9087,-4.5137,0;5.1937,-5.1608,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;0,2.5104,0;2.5974,-1.005,0;

Duplicates CHEMBL5188141

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188141.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188141.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188141.sdf

Formula	C₂₀H₂₁BrN₂O₃
MW	417.3
InChIKey	FKDNRFGIZCNPMK-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.9563
PSA	71.19
MR	105.469
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.02796
PM7_Total_Energy_ev	-4221.15211
PM7_Electronic_Energy_ev	-33290.0662
PM7_Dipole_Debye	7.2326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	388.85
PM7_COSMO_Volue_cubic_ang	440.05
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	2.6919881391064027
OPENEYE_Name	9-bromo-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide
SMILES	c1c(cc(c2c1CC(=CCO2)C)Br)C(=O)NCc3c(cc([nH]c3=O)C)C
Canonical_SMILES	CC1=CCOc2c(C1)cc(cc2Br)C(=O)NCc1c(C)cc([nH]c1=O)C
InChI	1/C20H21BrN2O3/c1-11-4-5-26-18-14(6-11)8-15(9-17(18)21)19(24)22-10-16-12(2)7-13(3)23-20(16)25/h4,7-9H,5-6,10H2,1-3H3,(H,22,24)(H,23,25)/f/h22-23H
InChI_3D	1S/C20H21BrN2O3/c1-11-4-5-26-18-14(6-11)8-15(9-17(18)21)19(24)22-10-16-12(2)7-13(3)23-20(16)25/h4,7-9H,5-6,10H2,1-3H3,(H,22,24)(H,23,25)
AuxInfo	1/1/N:18,17,19,8,16,15,7,1,2,20,11,9,12,4,3,10,6,5,14,13,26,22,21,24,23,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;s7;d9;d8;d7;s10;s3;s4s11;s8;s9;s11;s12;s10;s12s13;s14s20;d13;d14;s5s16;s6;s1;s2;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;/rC:4.3277,-1.5151,0;5.2012,-.0051,0;4.3301,-.5075,0;5.1983,-2.0127,0;6.0693,-1.5102,0;6.0698,-.5102,0;-.8675,.4975,0;6.749,-3.6817,0;;.8675,.4975,0;5.7368,-3.7625,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;5.044,-3.0193,0;7.3207,-2.8456,0;0,-1,0;5.3747,-4.6947,0;-1.735,2.0001,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;1.735,2.0001,0;3.4663,.9937,0;7.0165,-1.8797,0;6.9368,-.0118,0;3.8949,-1.7655,0;5.202,.4949,0;-1.3001,.2469,0;6.9997,-4.1143,0;4.7626,-3.4326,0;4.5787,-2.8362,0;7.7528,-2.5941,0;7.6612,-3.2118,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.8408,-4.8757,0;4.9087,-4.5137,0;5.1937,-5.1608,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;0,2.5104,0;2.5974,-1.005,0;
Duplicates	CHEMBL5188141
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188141.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188141.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188141.sdf