CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197435_t1 (2540304)

Formula C₂₆H₁₇Cl₂N₂O₆

MW 524.34

InChIKey GDNBITPYKMVGBI-LXOUAGLLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.29

logP 7.7479

PSA 114.63

MR 133.886

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.15304

PM7_Total_Energy_ev -6097.75663

PM7_Electronic_Energy_ev -52820.61338

PM7_Dipole_Debye 36.15323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.109

PM7_LUMO_Energy_ev 0.516

PM7_COSMO_Area_square_ang 465.16

PM7_COSMO_Volue_cubic_ang 563.94

PM7_Electron_Affinity_ev -0.516

PM7_Ionization_Energy_ev 5.109

PM7_Energy_Gap_ev 5.625

PM7_Global_Hardness_ev 2.8125

PM7_Global_Softness_ev 0.35555555555555557

PM7_Chemical_Potential_ev -2.2965

PM7_Electronigativity_ev 2.2965

PM7_Back_Donation_Energy_ev -0.703125

PM7_Electrophilicity_ev 0.9375844

OPENEYE_Name 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy]-4~{H}-[1,5]benzodioxepino[3,2-b]pyridine-9-carboxylate

SMILES c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc-5oc6cc(ccc6occ5[nH]4)C(=O)[O-])Cl

Canonical_SMILES OC(=O)c1ccc2c(c1)oc1ccc([nH]c1co2)OCc1c(onc1c1c(Cl)cccc1Cl)C1CC1

InChI 1/C26H18Cl2N2O6/c27-16-2-1-3-17(28)23(16)24-15(25(36-30-24)13-4-5-13)11-34-22-9-8-19-18(29-22)12-33-20-7-6-14(26(31)32)10-21(20)35-19/h1-3,6-10,12-13,29H,4-5,11H2,(H,31,32)/p-1/fC26H17Cl2N2O6/q-1

InChI_3D 1S/C26H18Cl2N2O6/c27-16-2-1-3-17(28)23(16)24-15(25(36-30-24)13-4-5-13)11-34-22-9-8-19-18(29-22)12-33-20-7-6-14(26(31)32)10-21(20)35-19/h1-3,6-10,12-13,29H,4-5,11H2,(H,31,32)

AuxInfo 1/1/N:1,5,6,23,24,2,3,4,7,8,26,22,25,10,11,15,16,18,13,12,14,20,9,17,19,21,35,36,28,27,29,33,32,34,31,30/E:(2,3)(4,5)(16,17)(27,28)(31,32)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOO-OClClHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;s4;;;s2d8;;s3;d4;s8d12;s5d9;d6s9;s9s11;s13;d11;d7;s10;d18;;s23;s19s23s24;s11;d17;s18s20;d21;s19s27;s13s14;s12s22;s21;s20s26;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s23;s24;s24;s25;s26;s26;s28;/rC:11.2009,.8349,0;;.7377,.6898,0;4.4941,-1.2472,0;11.1972,1.8349,0;10.3308,.3315,0;5.451,-.9405,0;1.2003,-1.2778,0;9.4621,1.8334,0;.2313,-.9837,0;7.0331,2.3051,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;10.3322,2.3367,0;9.457,.8282,0;7.9484,2.7116,0;3.962,.4062,0;6.3667,3.0505,0;5.6612,.0428,0;-.498,-1.6679,0;3.3333,1.1944,0;5.0957,3.9095,0;4.4004,3.1908,0;5.3721,2.9465,0;6.823,1.3274,0;7.847,3.708,0;4.9146,.7195,0;-1.4552,-1.3785,0;6.8647,3.9182,0;2.8446,-1.0154,0;2.3292,1.193,0;-.2701,-2.6416,0;6.6129,.3497,0;10.3328,3.3367,0;8.5914,.3275,0;11.6345,.5859,0;-.4785,.1449,0;.6239,1.1767,0;4.3889,-1.736,0;11.63,2.0852,0;10.3327,-.1685,0;5.8217,-1.276,0;1.3154,-1.7644,0;3.5499,1.645,0;4.802,4.3142,0;5.5451,4.1286,0;4.1963,2.7343,0;3.9863,3.4709,0;5.3366,2.4478,0;7.3119,1.2223,0;6.3342,1.4324,0;5.0185,1.2086,0;

Duplicates CHEMBL5197435_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197435_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197435_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197435_t1.sdf

Formula	C₂₆H₁₇Cl₂N₂O₆
MW	524.34
InChIKey	GDNBITPYKMVGBI-LXOUAGLLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.29
logP	7.7479
PSA	114.63
MR	133.886
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.15304
PM7_Total_Energy_ev	-6097.75663
PM7_Electronic_Energy_ev	-52820.61338
PM7_Dipole_Debye	36.15323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.109
PM7_LUMO_Energy_ev	0.516
PM7_COSMO_Area_square_ang	465.16
PM7_COSMO_Volue_cubic_ang	563.94
PM7_Electron_Affinity_ev	-0.516
PM7_Ionization_Energy_ev	5.109
PM7_Energy_Gap_ev	5.625
PM7_Global_Hardness_ev	2.8125
PM7_Global_Softness_ev	0.35555555555555557
PM7_Chemical_Potential_ev	-2.2965
PM7_Electronigativity_ev	2.2965
PM7_Back_Donation_Energy_ev	-0.703125
PM7_Electrophilicity_ev	0.9375844
OPENEYE_Name	3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy]-4~{H}-[1,5]benzodioxepino[3,2-b]pyridine-9-carboxylate
SMILES	c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc-5oc6cc(ccc6occ5[nH]4)C(=O)[O-])Cl
Canonical_SMILES	OC(=O)c1ccc2c(c1)oc1ccc([nH]c1co2)OCc1c(onc1c1c(Cl)cccc1Cl)C1CC1
InChI	1/C26H18Cl2N2O6/c27-16-2-1-3-17(28)23(16)24-15(25(36-30-24)13-4-5-13)11-34-22-9-8-19-18(29-22)12-33-20-7-6-14(26(31)32)10-21(20)35-19/h1-3,6-10,12-13,29H,4-5,11H2,(H,31,32)/p-1/fC26H17Cl2N2O6/q-1
InChI_3D	1S/C26H18Cl2N2O6/c27-16-2-1-3-17(28)23(16)24-15(25(36-30-24)13-4-5-13)11-34-22-9-8-19-18(29-22)12-33-20-7-6-14(26(31)32)10-21(20)35-19/h1-3,6-10,12-13,29H,4-5,11H2,(H,31,32)
AuxInfo	1/1/N:1,5,6,23,24,2,3,4,7,8,26,22,25,10,11,15,16,18,13,12,14,20,9,17,19,21,35,36,28,27,29,33,32,34,31,30/E:(2,3)(4,5)(16,17)(27,28)(31,32)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOO-OClClHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;s4;;;s2d8;;s3;d4;s8d12;s5d9;d6s9;s9s11;s13;d11;d7;s10;d18;;s23;s19s23s24;s11;d17;s18s20;d21;s19s27;s13s14;s12s22;s21;s20s26;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s23;s23;s24;s24;s25;s26;s26;s28;/rC:11.2009,.8349,0;;.7377,.6898,0;4.4941,-1.2472,0;11.1972,1.8349,0;10.3308,.3315,0;5.451,-.9405,0;1.2003,-1.2778,0;9.4621,1.8334,0;.2313,-.9837,0;7.0331,2.3051,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;10.3322,2.3367,0;9.457,.8282,0;7.9484,2.7116,0;3.962,.4062,0;6.3667,3.0505,0;5.6612,.0428,0;-.498,-1.6679,0;3.3333,1.1944,0;5.0957,3.9095,0;4.4004,3.1908,0;5.3721,2.9465,0;6.823,1.3274,0;7.847,3.708,0;4.9146,.7195,0;-1.4552,-1.3785,0;6.8647,3.9182,0;2.8446,-1.0154,0;2.3292,1.193,0;-.2701,-2.6416,0;6.6129,.3497,0;10.3328,3.3367,0;8.5914,.3275,0;11.6345,.5859,0;-.4785,.1449,0;.6239,1.1767,0;4.3889,-1.736,0;11.63,2.0852,0;10.3327,-.1685,0;5.8217,-1.276,0;1.3154,-1.7644,0;3.5499,1.645,0;4.802,4.3142,0;5.5451,4.1286,0;4.1963,2.7343,0;3.9863,3.4709,0;5.3366,2.4478,0;7.3119,1.2223,0;6.3342,1.4324,0;5.0185,1.2086,0;
Duplicates	CHEMBL5197435_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197435_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197435_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197435_t1.sdf