CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199519_p7 (2542492)

Formula C₂₁H₂₃Cl₂F₃N₃O₃

MW 493.34

InChIKey DULJPAZJCWTDMY-ZSOSCALKNA-O

Entry_Date 2023-10-01

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 4.39

logP 4.4899

PSA 95.07

MR 117.979

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.46499

PM7_Total_Energy_ev -6260.37167

PM7_Electronic_Energy_ev -51325.69479

PM7_Dipole_Debye 8.18751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.38

PM7_LUMO_Energy_ev -3.732

PM7_COSMO_Area_square_ang 442.61

PM7_COSMO_Volue_cubic_ang 537.6

PM7_Electron_Affinity_ev 3.732

PM7_Ionization_Energy_ev 12.38

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -8.056

PM7_Electronigativity_ev 8.056

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 7.5045254394079555

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

SMILES c1cc(c(cc1C(F)(F)F)Cl)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCC[NH3+])Cl

Canonical_SMILES [NH3+]CCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)Cl

InChI 1/C21H22Cl2F3N3O3/c1-11(2)18(20(31)28-16-5-3-12(9-15(16)23)21(24,25)26)29-19(30)14-10-13(22)4-6-17(14)32-8-7-27/h3-6,9-11,18H,7-8,27H2,1-2H3,(H,28,31)(H,29,30)/p+1/fC21H23Cl2F3N3O3/h27-29H/q+1

InChI_3D 1S/C21H22Cl2F3N3O3/c1-11(2)18(20(31)28-16-5-3-12(9-15(16)23)21(24,25)26)29-19(30)14-10-13(22)4-6-17(14)32-8-7-27/h3-6,9-11,18H,7-8,27H2,1-2H3,(H,28,31)(H,29,30)/p+1/t18-/m0/s1

AuxInfo 1/1/N:15,16,1,4,2,3,17,18,6,5,20,8,11,7,12,9,10,19,13,14,21,31,32,28,29,30,22,23,24,25,26,27/E:(1,2)(24,25,26)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;;s17;s14;s15s16s19;s8;s17;s9s14;s13s19;d13;d14;s10s18;s21;s21;s21;s11;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;-2.7714,8.2052,0;-1.7662,8.2096,0;-1.7585,6.4746,0;.8675,1.5027,0;-2.7637,6.4702,0;.8675,.4975,0;-.8675,1.5027,0;-3.265,7.3355,0;-1.2547,7.3444,0;0,2.0104,0;-3.2612,5.6027,0;-2.3886,3.3732,0;-4.621,3.5006,0;-4.9911,4.8655,0;-5.2727,9.0587,0;-4.7688,8.1949,0;-3.2561,3.8707,0;-4.1236,4.3681,0;1.7328,-.0038,0;-5.7765,9.9226,0;-2.3856,2.3732,0;-2.7586,4.7382,0;-4.2612,5.5998,0;-1.524,3.8758,0;-4.265,7.3311,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-.2547,7.3488,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.0239,8.6367,0;-1.5194,8.6445,0;-1.5079,6.042,0;1.3012,1.7514,0;-5.0548,3.7493,0;-4.1873,3.2519,0;-4.8697,3.0669,0;-4.7423,5.2993,0;-5.4248,5.1143,0;-5.2398,4.4318,0;-4.8407,9.3106,0;-5.7046,8.8068,0;-5.2008,7.943,0;-4.3369,8.4468,0;-3.5048,3.4369,0;-3.8748,4.8019,0;-5.3446,10.1745,0;-6.2084,9.6706,0;-2.8179,2.1219,0;-2.2586,4.7396,0;-6.0284,10.3545,0;

Duplicates CHEMBL5199519_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p7.sdf

Formula	C₂₁H₂₃Cl₂F₃N₃O₃
MW	493.34
InChIKey	DULJPAZJCWTDMY-ZSOSCALKNA-O
Entry_Date	2023-10-01
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	4.39
logP	4.4899
PSA	95.07
MR	117.979
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.46499
PM7_Total_Energy_ev	-6260.37167
PM7_Electronic_Energy_ev	-51325.69479
PM7_Dipole_Debye	8.18751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.38
PM7_LUMO_Energy_ev	-3.732
PM7_COSMO_Area_square_ang	442.61
PM7_COSMO_Volue_cubic_ang	537.6
PM7_Electron_Affinity_ev	3.732
PM7_Ionization_Energy_ev	12.38
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-8.056
PM7_Electronigativity_ev	8.056
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	7.5045254394079555
OPENEYE_Name	2-[4-chloro-2-[[(1~{S})-1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethylammonium
SMILES	c1cc(c(cc1C(F)(F)F)Cl)NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCC[NH3+])Cl
Canonical_SMILES	[NH3+]CCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)C(F)(F)F)C(C)C)Cl
InChI	1/C21H22Cl2F3N3O3/c1-11(2)18(20(31)28-16-5-3-12(9-15(16)23)21(24,25)26)29-19(30)14-10-13(22)4-6-17(14)32-8-7-27/h3-6,9-11,18H,7-8,27H2,1-2H3,(H,28,31)(H,29,30)/p+1/fC21H23Cl2F3N3O3/h27-29H/q+1
InChI_3D	1S/C21H22Cl2F3N3O3/c1-11(2)18(20(31)28-16-5-3-12(9-15(16)23)21(24,25)26)29-19(30)14-10-13(22)4-6-17(14)32-8-7-27/h3-6,9-11,18H,7-8,27H2,1-2H3,(H,28,31)(H,29,30)/p+1/t18-/m0/s1
AuxInfo	1/1/N:15,16,1,4,2,3,17,18,6,5,20,8,11,7,12,9,10,19,13,14,21,31,32,28,29,30,22,23,24,25,26,27/E:(1,2)(24,25,26)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NNOOOFFFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;;s17;s14;s15s16s19;s8;s17;s9s14;s13s19;d13;d14;s10s18;s21;s21;s21;s11;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;-2.7714,8.2052,0;-1.7662,8.2096,0;-1.7585,6.4746,0;.8675,1.5027,0;-2.7637,6.4702,0;.8675,.4975,0;-.8675,1.5027,0;-3.265,7.3355,0;-1.2547,7.3444,0;0,2.0104,0;-3.2612,5.6027,0;-2.3886,3.3732,0;-4.621,3.5006,0;-4.9911,4.8655,0;-5.2727,9.0587,0;-4.7688,8.1949,0;-3.2561,3.8707,0;-4.1236,4.3681,0;1.7328,-.0038,0;-5.7765,9.9226,0;-2.3856,2.3732,0;-2.7586,4.7382,0;-4.2612,5.5998,0;-1.524,3.8758,0;-4.265,7.3311,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-.2547,7.3488,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-3.0239,8.6367,0;-1.5194,8.6445,0;-1.5079,6.042,0;1.3012,1.7514,0;-5.0548,3.7493,0;-4.1873,3.2519,0;-4.8697,3.0669,0;-4.7423,5.2993,0;-5.4248,5.1143,0;-5.2398,4.4318,0;-4.8407,9.3106,0;-5.7046,8.8068,0;-5.2008,7.943,0;-4.3369,8.4468,0;-3.5048,3.4369,0;-3.8748,4.8019,0;-5.3446,10.1745,0;-6.2084,9.6706,0;-2.8179,2.1219,0;-2.2586,4.7396,0;-6.0284,10.3545,0;
Duplicates	CHEMBL5199519_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199519_p7.sdf