CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185771_p0_t1 (2527571)

Formula C₂₀H₂₃Cl₂N₄O₅

MW 470.33

InChIKey XJHFVHBZBUEZLH-DZTCEAKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.9025

PSA 140.89

MR 121.799

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.15092

PM7_Total_Energy_ev -5512.93624

PM7_Electronic_Energy_ev -46786.20963

PM7_Dipole_Debye 23.01351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.913

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 446.63

PM7_COSMO_Volue_cubic_ang 525.38

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 11.913

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -7.869

PM7_Electronigativity_ev 7.869

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 7.655929896142434

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

SMILES c1cc(c(cc1N(=O)=O)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)N(=O)=O)C(C)C)Cl

InChI 1/C20H22Cl2N4O5/c1-11(2)18(20(28)24-16-5-4-13(26(29)30)10-15(16)22)25-19(27)14-9-12(21)3-6-17(14)31-8-7-23/h3-6,9-11,18H,7-8,23H2,1-2H3,(H,24,28)(H,25,27)/p+1/fC20H23Cl2N4O5/h23-25H/q+1

InChI_3D 1S/C20H22Cl2N4O5/c1-11(2)18(20(28)24-16-5-4-13(26(29)30)10-15(16)22)25-19(27)14-9-12(21)3-6-17(14)31-8-7-23/h3-6,9-11,18H,7-8,23H2,1-2H3,(H,24,28)(H,25,27)/p+1/t18-/m0/s1

AuxInfo 1/1/N:15,16,4,1,2,3,17,18,5,6,20,11,8,7,12,9,10,19,13,14,30,31,24,21,22,23,25,26,27,28,29/E:(1,2)(29,30)/F:m/E:m/CRV:26.5/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;;s17;s14;s15s16s19;s9s14;s13s19;s8;s17;d13;d14;d23;d23;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;/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;-2.3856,2.3732,0;-2.7586,4.7382,0;1.7328,-.0038,0;-5.7765,9.9226,0;-4.2612,5.5998,0;-1.524,3.8758,0;2.5995,.495,0;1.7313,-1.0038,0;-4.265,7.3311,0;-.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;-2.8179,2.1219,0;-2.2586,4.7396,0;-5.3446,10.1745,0;-6.2084,9.6706,0;-6.0284,10.3545,0;

Duplicates CHEMBL5185771_p0_t1;CHEMBL5185771_p7_t0;CHEMBL5185771_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t1.sdf

Formula	C₂₀H₂₃Cl₂N₄O₅
MW	470.33
InChIKey	XJHFVHBZBUEZLH-DZTCEAKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.9025
PSA	140.89
MR	121.799
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.15092
PM7_Total_Energy_ev	-5512.93624
PM7_Electronic_Energy_ev	-46786.20963
PM7_Dipole_Debye	23.01351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.913
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	446.63
PM7_COSMO_Volue_cubic_ang	525.38
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	11.913
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-7.869
PM7_Electronigativity_ev	7.869
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	7.655929896142434
OPENEYE_Name	2-[4-chloro-2-[[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethylammonium
SMILES	c1cc(c(cc1N(=O)=O)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)N(=O)=O)C(C)C)Cl
InChI	1/C20H22Cl2N4O5/c1-11(2)18(20(28)24-16-5-4-13(26(29)30)10-15(16)22)25-19(27)14-9-12(21)3-6-17(14)31-8-7-23/h3-6,9-11,18H,7-8,23H2,1-2H3,(H,24,28)(H,25,27)/p+1/fC20H23Cl2N4O5/h23-25H/q+1
InChI_3D	1S/C20H22Cl2N4O5/c1-11(2)18(20(28)24-16-5-4-13(26(29)30)10-15(16)22)25-19(27)14-9-12(21)3-6-17(14)31-8-7-23/h3-6,9-11,18H,7-8,23H2,1-2H3,(H,24,28)(H,25,27)/p+1/t18-/m0/s1
AuxInfo	1/1/N:15,16,4,1,2,3,17,18,5,6,20,11,8,7,12,9,10,19,13,14,30,31,24,21,22,23,25,26,27,28,29/E:(1,2)(29,30)/F:m/E:m/CRV:26.5/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d6;s2;s3d7;s4d5;s6d9;s7;;;;;s17;s14;s15s16s19;s9s14;s13s19;s8;s17;d13;d14;d23;d23;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;/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;-2.3856,2.3732,0;-2.7586,4.7382,0;1.7328,-.0038,0;-5.7765,9.9226,0;-4.2612,5.5998,0;-1.524,3.8758,0;2.5995,.495,0;1.7313,-1.0038,0;-4.265,7.3311,0;-.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;-2.8179,2.1219,0;-2.2586,4.7396,0;-5.3446,10.1745,0;-6.2084,9.6706,0;-6.0284,10.3545,0;
Duplicates	CHEMBL5185771_p0_t1;CHEMBL5185771_p7_t0;CHEMBL5185771_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185771_p0_t1.sdf