CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189286_p0_t0 (2531347)

Formula C₂₆H₂₅Cl₂N₃O₆

MW 546.41

InChIKey KHHWIGTWYMOOQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.21

logP 2.7942

PSA 109.01

MR 146.469

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.61593

PM7_Total_Energy_ev -6392.73745

PM7_Electronic_Energy_ev -55367.42581

PM7_Dipole_Debye 6.51303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -1.888

PM7_COSMO_Area_square_ang 520.61

PM7_COSMO_Volue_cubic_ang 609.82

PM7_Electron_Affinity_ev 1.888

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 6.742

PM7_Global_Hardness_ev 3.371

PM7_Global_Softness_ev 0.29664787896766537

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -0.84275

PM7_Electrophilicity_ev 4.102207208543459

OPENEYE_Name ~{O}4-[2-[4-[2,4-dichloro-5-(2-methyl-1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]piperazin-1-yl]ethyl] ~{O}1-methyl (~{E})-but-2-enedioate

SMILES c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)N4CCN(CC4)CCOC(=O)C=CC(=O)OC)Cl)Cl

Canonical_SMILES COC(=O)/C=C/C(=O)OCCN1CCN(CC1)C1=C(Cl)C(=O)C(=C(C1=O)c1c(C)[nH]c2c1cccc2)Cl

InChI 1/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)23(28)24(25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,29H,9-14H2,1-2H3

InChI_3D 1S/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)23(28)24(25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,29H,9-14H2,1-2H3/b8-7+

AuxInfo 1/0/N:23,24,1,2,3,4,15,16,21,22,19,20,25,26,8,5,7,17,18,6,9,11,12,10,13,14,36,37,27,29,28,32,33,30,31,34,35/E:(9,10)(11,12)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s10;s11s12;;w15;s15;s16;;;s19;s20;s8;;;s25;s7s8;s10s19s20;s21s22s25;d13;d14;d17;d18;s17s24;s18s26;s11;s12;s1;s2;s3;s4;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;3.9806,-1.473,0;2.6375,-2.9689,0;11.7784,-5.761,0;11.4666,-4.8108,0;12.7571,-5.9661,0;10.4879,-4.6057,0;5.9374,-1.8809,0;5.5816,-3.5788,0;6.9212,-2.0871,0;6.5653,-3.785,0;4.2858,.5024,0;14.0476,-7.1214,0;8.2187,-3.2453,0;9.1974,-3.4504,0;2.6938,1.3169,0;5.2725,-2.6278,0;7.2399,-3.0402,0;4.6487,-.7289,0;1.9694,-3.7129,0;13.4241,-5.221,0;9.8209,-5.3507,0;13.0688,-6.9163,0;10.1762,-3.6555,0;1.3534,-1.8021,0;3.9353,-4.1204,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;11.4448,-6.1335,0;11.8001,-4.4383,0;5.5122,-1.618,0;6.123,-1.4166,0;5.5651,-4.0786,0;5.0865,-3.6489,0;6.9362,-1.5873,0;7.4158,-2.0142,0;6.9891,-4.0504,0;6.3784,-4.2488,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;14.1501,-6.632,0;13.945,-7.6108,0;14.5369,-7.2239,0;8.1161,-3.7346,0;8.3212,-2.7559,0;9.3,-2.961,0;9.0949,-3.9398,0;2.8483,1.7924,0;

Duplicates CHEMBL5189286_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t0.sdf

Formula	C₂₆H₂₅Cl₂N₃O₆
MW	546.41
InChIKey	KHHWIGTWYMOOQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.21
logP	2.7942
PSA	109.01
MR	146.469
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.61593
PM7_Total_Energy_ev	-6392.73745
PM7_Electronic_Energy_ev	-55367.42581
PM7_Dipole_Debye	6.51303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-1.888
PM7_COSMO_Area_square_ang	520.61
PM7_COSMO_Volue_cubic_ang	609.82
PM7_Electron_Affinity_ev	1.888
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	6.742
PM7_Global_Hardness_ev	3.371
PM7_Global_Softness_ev	0.29664787896766537
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-0.84275
PM7_Electrophilicity_ev	4.102207208543459
OPENEYE_Name	~{O}4-[2-[4-[2,4-dichloro-5-(2-methyl-1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]piperazin-1-yl]ethyl] ~{O}1-methyl (~{E})-but-2-enedioate
SMILES	c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)N4CCN(CC4)CCOC(=O)C=CC(=O)OC)Cl)Cl
Canonical_SMILES	COC(=O)/C=C/C(=O)OCCN1CCN(CC1)C1=C(Cl)C(=O)C(=C(C1=O)c1c(C)[nH]c2c1cccc2)Cl
InChI	1/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)23(28)24(25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,29H,9-14H2,1-2H3
InChI_3D	1S/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)23(28)24(25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,29H,9-14H2,1-2H3/b8-7+
AuxInfo	1/0/N:23,24,1,2,3,4,15,16,21,22,19,20,25,26,8,5,7,17,18,6,9,11,12,10,13,14,36,37,27,29,28,32,33,30,31,34,35/E:(9,10)(11,12)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s10;s11s12;;w15;s15;s16;;;s19;s20;s8;;;s25;s7s8;s10s19s20;s21s22s25;d13;d14;d17;d18;s17s24;s18s26;s11;s12;s1;s2;s3;s4;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;3.9806,-1.473,0;2.6375,-2.9689,0;11.7784,-5.761,0;11.4666,-4.8108,0;12.7571,-5.9661,0;10.4879,-4.6057,0;5.9374,-1.8809,0;5.5816,-3.5788,0;6.9212,-2.0871,0;6.5653,-3.785,0;4.2858,.5024,0;14.0476,-7.1214,0;8.2187,-3.2453,0;9.1974,-3.4504,0;2.6938,1.3169,0;5.2725,-2.6278,0;7.2399,-3.0402,0;4.6487,-.7289,0;1.9694,-3.7129,0;13.4241,-5.221,0;9.8209,-5.3507,0;13.0688,-6.9163,0;10.1762,-3.6555,0;1.3534,-1.8021,0;3.9353,-4.1204,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;11.4448,-6.1335,0;11.8001,-4.4383,0;5.5122,-1.618,0;6.123,-1.4166,0;5.5651,-4.0786,0;5.0865,-3.6489,0;6.9362,-1.5873,0;7.4158,-2.0142,0;6.9891,-4.0504,0;6.3784,-4.2488,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;14.1501,-6.632,0;13.945,-7.6108,0;14.5369,-7.2239,0;8.1161,-3.7346,0;8.3212,-2.7559,0;9.3,-2.961,0;9.0949,-3.9398,0;2.8483,1.7924,0;
Duplicates	CHEMBL5189286_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t0.sdf