CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188870 (2530880)

Formula C₁₉H₁₇BrF₃N₃O₂

MW 456.27

InChIKey OFTSRQPYUSQTEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

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 4.37

logP 4.78328

PSA 66.22

MR 101.62

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.59131

PM7_Total_Energy_ev -5331.12827

PM7_Electronic_Energy_ev -38481.25961

PM7_Dipole_Debye 8.76791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -1.927

PM7_COSMO_Area_square_ang 400.47

PM7_COSMO_Volue_cubic_ang 459.04

PM7_Electron_Affinity_ev 1.927

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 6.967

PM7_Global_Hardness_ev 3.4835

PM7_Global_Softness_ev 0.2870676044208411

PM7_Chemical_Potential_ev -5.4105

PM7_Electronigativity_ev 5.4105

PM7_Back_Donation_Energy_ev -0.870875

PM7_Electrophilicity_ev 4.2017382302282185

OPENEYE_Name 2-[[5-bromo-3-cyano-6-methyl-4-(trifluoromethyl)-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(F)(F)F

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

InChI 1/C19H17BrF3N3O2/c1-4-26(13-7-5-6-11(2)8-13)15(27)10-28-18-14(9-24)16(19(21,22)23)17(20)12(3)25-18/h5-8H,4,10H2,1-3H3

InChI_3D 1S/C19H17BrF3N3O2/c1-4-26(13-7-5-6-11(2)8-13)15(27)10-28-18-14(9-24)16(19(21,22)23)17(20)12(3)25-18/h5-8H,4,10H2,1-3H3

AuxInfo 1/0/N:16,14,15,18,2,3,4,5,1,17,7,11,9,6,13,8,10,12,19,28,25,26,27,20,21,22,23,24/E:(21,22,23)/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOFFFBrHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1;s3d5;d6;d4s5;s8;d10;s6;;s7;s11;;s13;s16;s8;t1;s11d12;s9s13s18;d13;s12s17;s19;s19;s19;s10;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/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;2.3856,2.3732,0;.8586,3.5078,0;-1.7379,3.0001,0;-.0089,4.0052,0;0,-1,0;-2.5981,-.505,0;0,2.0104,0;-.8764,4.5027,0;-2.6084,4.4976,0;-1.735,2.0001,0;1,-1,0;-1,-1,0;0,-2,0;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;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 CHEMBL5188870

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188870.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188870.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188870.sdf

Formula	C₁₉H₁₇BrF₃N₃O₂
MW	456.27
InChIKey	OFTSRQPYUSQTEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
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	4.37
logP	4.78328
PSA	66.22
MR	101.62
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.59131
PM7_Total_Energy_ev	-5331.12827
PM7_Electronic_Energy_ev	-38481.25961
PM7_Dipole_Debye	8.76791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-1.927
PM7_COSMO_Area_square_ang	400.47
PM7_COSMO_Volue_cubic_ang	459.04
PM7_Electron_Affinity_ev	1.927
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	6.967
PM7_Global_Hardness_ev	3.4835
PM7_Global_Softness_ev	0.2870676044208411
PM7_Chemical_Potential_ev	-5.4105
PM7_Electronigativity_ev	5.4105
PM7_Back_Donation_Energy_ev	-0.870875
PM7_Electrophilicity_ev	4.2017382302282185
OPENEYE_Name	2-[[5-bromo-3-cyano-6-methyl-4-(trifluoromethyl)-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(F)(F)F
Canonical_SMILES	CCN(c1cccc(c1)C)C(=O)COc1nc(C)c(c(c1C#N)C(F)(F)F)Br
InChI	1/C19H17BrF3N3O2/c1-4-26(13-7-5-6-11(2)8-13)15(27)10-28-18-14(9-24)16(19(21,22)23)17(20)12(3)25-18/h5-8H,4,10H2,1-3H3
InChI_3D	1S/C19H17BrF3N3O2/c1-4-26(13-7-5-6-11(2)8-13)15(27)10-28-18-14(9-24)16(19(21,22)23)17(20)12(3)25-18/h5-8H,4,10H2,1-3H3
AuxInfo	1/0/N:16,14,15,18,2,3,4,5,1,17,7,11,9,6,13,8,10,12,19,28,25,26,27,20,21,22,23,24/E:(21,22,23)/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOFFFBrHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1;s3d5;d6;d4s5;s8;d10;s6;;s7;s11;;s13;s16;s8;t1;s11d12;s9s13s18;d13;s12s17;s19;s19;s19;s10;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/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;2.3856,2.3732,0;.8586,3.5078,0;-1.7379,3.0001,0;-.0089,4.0052,0;0,-1,0;-2.5981,-.505,0;0,2.0104,0;-.8764,4.5027,0;-2.6084,4.4976,0;-1.735,2.0001,0;1,-1,0;-1,-1,0;0,-2,0;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;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	CHEMBL5188870
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188870.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188870.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188870.sdf