CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196469 (2539257)

Formula C₁₉H₂₀BrN₃O₂

MW 402.29

InChIKey OPWOTTNKSIOXPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.07288

PSA 66.22

MR 101.584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.40431

PM7_Total_Energy_ev -3974.60578

PM7_Electronic_Energy_ev -30477.61077

PM7_Dipole_Debye 6.86966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 386.25

PM7_COSMO_Volue_cubic_ang 435.09

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.1980692408376963

OPENEYE_Name 2-[(5-bromo-3-cyano-4,6-dimethyl-2-pyridyl)oxy]-~{N}-ethyl-~{N}-(m-tolyl)acetamide

SMILES C(#N)c1c(c(c(nc1OCC(=O)N(c2cccc(c2)C)CC)C)Br)C

Canonical_SMILES CCN(c1cccc(c1)C)C(=O)COc1nc(C)c(c(c1C#N)C)Br

InChI 1/C19H20BrN3O2/c1-5-23(15-8-6-7-12(2)9-15)17(24)11-25-19-16(10-21)13(3)18(20)14(4)22-19/h6-9H,5,11H2,1-4H3

InChI_3D 1S/C19H20BrN3O2/c1-5-23(15-8-6-7-12(2)9-15)17(24)11-25-19-16(10-21)13(3)18(20)14(4)22-19/h6-9H,5,11H2,1-4H3

AuxInfo 1/0/N:17,14,15,16,19,2,3,4,5,1,18,7,8,11,9,6,13,10,12,25,20,21,22,23,24/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1;s3d5;d6;d4s5;s8;d10;s6;;s7;s8;s11;;s13;s17;t1;s11d12;s9s13s19;d13;s12s18;s10;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-1.7328,-.0038,0;-1.7513,7.013,0;-.8852,7.5131,0;-1.7483,6.0078,0;-.0133,6.0129,0;-.8675,.4975,0;-.0163,7.0181,0;;-.8793,5.5027,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.7409,4.0001,0;.8475,7.5219,0;0,-1,0;2.3856,2.3732,0;.8586,3.5078,0;-1.7379,3.0001,0;-.0089,4.0052,0;-2.5981,-.505,0;0,2.0104,0;-.8764,4.5027,0;-2.6084,4.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;-2.1846,7.2624,0;-.8867,8.0131,0;-2.1813,5.7578,0;.4212,5.7655,0;1.0995,7.09,0;.5956,7.9539,0;1.2795,7.7738,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.6099,3.0741,0;1.1074,3.9416,0;1.2924,3.2591,0;-2.2379,2.9987,0;-1.2379,3.0016,0;.2399,4.439,0;-.2576,3.5715,0;

Duplicates CHEMBL5196469

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196469.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196469.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196469.sdf

Formula	C₁₉H₂₀BrN₃O₂
MW	402.29
InChIKey	OPWOTTNKSIOXPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.07288
PSA	66.22
MR	101.584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.40431
PM7_Total_Energy_ev	-3974.60578
PM7_Electronic_Energy_ev	-30477.61077
PM7_Dipole_Debye	6.86966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	386.25
PM7_COSMO_Volue_cubic_ang	435.09
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.1980692408376963
OPENEYE_Name	2-[(5-bromo-3-cyano-4,6-dimethyl-2-pyridyl)oxy]-~{N}-ethyl-~{N}-(m-tolyl)acetamide
SMILES	C(#N)c1c(c(c(nc1OCC(=O)N(c2cccc(c2)C)CC)C)Br)C
Canonical_SMILES	CCN(c1cccc(c1)C)C(=O)COc1nc(C)c(c(c1C#N)C)Br
InChI	1/C19H20BrN3O2/c1-5-23(15-8-6-7-12(2)9-15)17(24)11-25-19-16(10-21)13(3)18(20)14(4)22-19/h6-9H,5,11H2,1-4H3
InChI_3D	1S/C19H20BrN3O2/c1-5-23(15-8-6-7-12(2)9-15)17(24)11-25-19-16(10-21)13(3)18(20)14(4)22-19/h6-9H,5,11H2,1-4H3
AuxInfo	1/0/N:17,14,15,16,19,2,3,4,5,1,18,7,8,11,9,6,13,10,12,25,20,21,22,23,24/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1;s3d5;d6;d4s5;s8;d10;s6;;s7;s8;s11;;s13;s17;t1;s11d12;s9s13s19;d13;s12s18;s10;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-1.7328,-.0038,0;-1.7513,7.013,0;-.8852,7.5131,0;-1.7483,6.0078,0;-.0133,6.0129,0;-.8675,.4975,0;-.0163,7.0181,0;;-.8793,5.5027,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.7409,4.0001,0;.8475,7.5219,0;0,-1,0;2.3856,2.3732,0;.8586,3.5078,0;-1.7379,3.0001,0;-.0089,4.0052,0;-2.5981,-.505,0;0,2.0104,0;-.8764,4.5027,0;-2.6084,4.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;-2.1846,7.2624,0;-.8867,8.0131,0;-2.1813,5.7578,0;.4212,5.7655,0;1.0995,7.09,0;.5956,7.9539,0;1.2795,7.7738,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.6099,3.0741,0;1.1074,3.9416,0;1.2924,3.2591,0;-2.2379,2.9987,0;-1.2379,3.0016,0;.2399,4.439,0;-.2576,3.5715,0;
Duplicates	CHEMBL5196469
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196469.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196469.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196469.sdf