CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189123_p7 (2531167)

Formula C₂₁H₂₃ClF₄N₃O₃

MW 476.88

InChIKey PKSJTCAHXQETAL-MVOTZHBINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.9756

PSA 95.07

MR 112.927

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.10401

PM7_Total_Energy_ev -6458.32489

PM7_Electronic_Energy_ev -52432.54009

PM7_Dipole_Debye 18.02835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.991

PM7_LUMO_Energy_ev -4.043

PM7_COSMO_Area_square_ang 434.67

PM7_COSMO_Volue_cubic_ang 525.87

PM7_Electron_Affinity_ev 4.043

PM7_Ionization_Energy_ev 11.991

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -8.017

PM7_Electronigativity_ev 8.017

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 8.086599018621037

OPENEYE_Name 2-[4-chloro-2-[[(1~{S})-1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethylammonium

SMILES c1cc(cc(c1OCC[NH3+])C(=O)NC(C(=O)Nc2cc(cc(c2)F)C(F)(F)F)C(C)C)Cl

Canonical_SMILES [NH3+]CCOc1ccc(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)/p+1/fC21H23ClF4N3O3/h27-29H/q+1

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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFFClHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-2.8481,-2.067,0;-2.3481,-2.933,0;2.9674,1.7265,0;2.6003,.995,0;-3.0311,-2.75,0;

Duplicates CHEMBL5189123_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p7.sdf

Formula	C₂₁H₂₃ClF₄N₃O₃
MW	476.88
InChIKey	PKSJTCAHXQETAL-MVOTZHBINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.9756
PSA	95.07
MR	112.927
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.10401
PM7_Total_Energy_ev	-6458.32489
PM7_Electronic_Energy_ev	-52432.54009
PM7_Dipole_Debye	18.02835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.991
PM7_LUMO_Energy_ev	-4.043
PM7_COSMO_Area_square_ang	434.67
PM7_COSMO_Volue_cubic_ang	525.87
PM7_Electron_Affinity_ev	4.043
PM7_Ionization_Energy_ev	11.991
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-8.017
PM7_Electronigativity_ev	8.017
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	8.086599018621037
OPENEYE_Name	2-[4-chloro-2-[[(1~{S})-1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethylammonium
SMILES	c1cc(cc(c1OCC[NH3+])C(=O)NC(C(=O)Nc2cc(cc(c2)F)C(F)(F)F)C(C)C)Cl
Canonical_SMILES	[NH3+]CCOc1ccc(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)/p+1/fC21H23ClF4N3O3/h27-29H/q+1
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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFFClHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;-2.8481,-2.067,0;-2.3481,-2.933,0;2.9674,1.7265,0;2.6003,.995,0;-3.0311,-2.75,0;
Duplicates	CHEMBL5189123_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189123_p7.sdf