CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189123_p0 (2531166)

Formula C₂₁H₂₂ClF₄N₃O₃

MW 475.88

InChIKey PKSJTCAHXQETAL-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 5.3927

PSA 93.45

MR 111.669

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.1005

PM7_Total_Energy_ev -6451.34621

PM7_Electronic_Energy_ev -49893.86046

PM7_Dipole_Debye 4.04664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 448.29

PM7_COSMO_Volue_cubic_ang 523.16

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -5.3725

PM7_Electronigativity_ev 5.3725

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 3.45053870292887

OPENEYE_Name 2-(2-aminoethoxy)-5-chloro-~{N}-[(1~{S})-1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-propyl]benzamide

SMILES c1cc(cc(c1OCCN)C(=O)NC(C(=O)Nc2cc(cc(c2)F)C(F)(F)F)C(C)C)Cl

Canonical_SMILES NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1cc(F)cc(c1)C(F)(F)F)C(C)C)Cl

InChI 1/C21H22ClF4N3O3/c1-11(2)18(20(31)28-15-8-12(21(24,25)26)7-14(23)10-15)29-19(30)16-9-13(22)3-4-17(16)32-6-5-27/h3-4,7-11,18H,5-6,27H2,1-2H3,(H,28,31)(H,29,30)/f/h28-29H

InChI_3D 1S/C21H22ClF4N3O3/c1-11(2)18(20(31)28-15-8-12(21(24,25)26)7-14(23)10-15)29-19(30)16-9-13(22)3-4-17(16)32-6-5-27/h3-4,7-11,18H,5-6,27H2,1-2H3,(H,28,31)(H,29,30)/t18-/m0/s1

AuxInfo 1/1/N:15,16,2,1,17,18,5,4,3,6,20,8,12,11,9,7,10,19,13,14,21,32,28,29,30,31,22,23,24,25,26,27/E:(1,2)(24,25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s2d3;s7;;;;;s17;s14;s15s16s19;s8;s17;s9s14;s13s19;d13;d14;s10s18;s11;s21;s21;s21;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4711,3.4586,0;4.9738,4.3261,0;4.9738,2.5911,0;.8675,.4975,0;3.9686,4.3261,0;3.9686,2.5911,0;;5.4815,3.4586,0;0,2.0104,0;1.7328,-.0038,0;3.9661,.859,0;3.8289,-1.3728,0;5.1954,-1.0088,0;-1.7321,-2,0;-.866,-1.5,0;3.4648,-.0063,0;4.3301,-.5075,0;3.4674,5.1914,0;-2.5981,-2.5,0;3.4674,1.7258,0;2.5995,.495,0;1.7313,-1.0038,0;4.9661,.8576,0;0,-1,0;6.4815,3.4586,0;2.6021,4.6901,0;4.3327,5.6926,0;2.9661,6.0567,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9711,3.4586,0;5.2225,4.7598,0;5.2225,2.1573,0;4.2615,-1.6235,0;3.3962,-1.1222,0;3.5783,-1.8055,0;4.9448,-1.4414,0;5.4461,-.5761,0;5.6281,-1.2594,0;-1.9821,-1.567,0;-1.4821,-2.433,0;-.616,-1.933,0;-1.116,-1.067,0;3.2142,-.4389,0;4.5808,-.0749,0;-3.0311,-2.25,0;-2.5981,-3,0;2.9674,1.7265,0;2.6003,.995,0;

Duplicates CHEMBL5189123_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p0.sdf

Formula	C₂₁H₂₂ClF₄N₃O₃
MW	475.88
InChIKey	PKSJTCAHXQETAL-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	5.3927
PSA	93.45
MR	111.669
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.1005
PM7_Total_Energy_ev	-6451.34621
PM7_Electronic_Energy_ev	-49893.86046
PM7_Dipole_Debye	4.04664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	448.29
PM7_COSMO_Volue_cubic_ang	523.16
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-5.3725
PM7_Electronigativity_ev	5.3725
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	3.45053870292887
OPENEYE_Name	2-(2-aminoethoxy)-5-chloro-~{N}-[(1~{S})-1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-propyl]benzamide
SMILES	c1cc(cc(c1OCCN)C(=O)NC(C(=O)Nc2cc(cc(c2)F)C(F)(F)F)C(C)C)Cl
Canonical_SMILES	NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1cc(F)cc(c1)C(F)(F)F)C(C)C)Cl
InChI	1/C21H22ClF4N3O3/c1-11(2)18(20(31)28-15-8-12(21(24,25)26)7-14(23)10-15)29-19(30)16-9-13(22)3-4-17(16)32-6-5-27/h3-4,7-11,18H,5-6,27H2,1-2H3,(H,28,31)(H,29,30)/f/h28-29H
InChI_3D	1S/C21H22ClF4N3O3/c1-11(2)18(20(31)28-15-8-12(21(24,25)26)7-14(23)10-15)29-19(30)16-9-13(22)3-4-17(16)32-6-5-27/h3-4,7-11,18H,5-6,27H2,1-2H3,(H,28,31)(H,29,30)/t18-/m0/s1
AuxInfo	1/1/N:15,16,2,1,17,18,5,4,3,6,20,8,12,11,9,7,10,19,13,14,21,32,28,29,30,31,22,23,24,25,26,27/E:(1,2)(24,25,26)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s2d3;s7;;;;;s17;s14;s15s16s19;s8;s17;s9s14;s13s19;d13;d14;s10s18;s11;s21;s21;s21;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4711,3.4586,0;4.9738,4.3261,0;4.9738,2.5911,0;.8675,.4975,0;3.9686,4.3261,0;3.9686,2.5911,0;;5.4815,3.4586,0;0,2.0104,0;1.7328,-.0038,0;3.9661,.859,0;3.8289,-1.3728,0;5.1954,-1.0088,0;-1.7321,-2,0;-.866,-1.5,0;3.4648,-.0063,0;4.3301,-.5075,0;3.4674,5.1914,0;-2.5981,-2.5,0;3.4674,1.7258,0;2.5995,.495,0;1.7313,-1.0038,0;4.9661,.8576,0;0,-1,0;6.4815,3.4586,0;2.6021,4.6901,0;4.3327,5.6926,0;2.9661,6.0567,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9711,3.4586,0;5.2225,4.7598,0;5.2225,2.1573,0;4.2615,-1.6235,0;3.3962,-1.1222,0;3.5783,-1.8055,0;4.9448,-1.4414,0;5.4461,-.5761,0;5.6281,-1.2594,0;-1.9821,-1.567,0;-1.4821,-2.433,0;-.616,-1.933,0;-1.116,-1.067,0;3.2142,-.4389,0;4.5808,-.0749,0;-3.0311,-2.25,0;-2.5981,-3,0;2.9674,1.7265,0;2.6003,.995,0;
Duplicates	CHEMBL5189123_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p0.sdf