CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187504_t1 (2529427)

Formula C₂₆H₂₃Cl₂N₇O₂S₂

MW 600.54

InChIKey XUJGRNOWRAEETE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.5

logP 8.10418

PSA 159.46

MR 157.191

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.81099

PM7_Total_Energy_ev -6281.84902

PM7_Electronic_Energy_ev -58627.80456

PM7_Dipole_Debye 4.0946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.991

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 540.24

PM7_COSMO_Volue_cubic_ang 675.81

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 7.991

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 3.476985697764071

OPENEYE_Name ~{N}-[4-[2-[(~{E})-[4-[bis(2-chloroethyl)amino]anilino]azo]thiazol-4-yl]phenyl]-4-cyano-benzenesulfonamide

SMILES C(#N)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)N=NNc4ccc(cc4)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)N/N=N/c1scc(n1)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C#N)CCCl

InChI 1/C26H23Cl2N7O2S2/c27-13-15-35(16-14-28)23-9-7-21(8-10-23)31-34-32-26-30-25(18-38-26)20-3-5-22(6-4-20)33-39(36,37)24-11-1-19(17-29)2-12-24/h1-12,18,33H,13-16H2,(H,30,31,32)/f/h31H

InChI_3D 1S/C26H23Cl2N7O2S2/c27-13-15-35(16-14-28)23-9-7-21(8-10-23)31-34-32-26-30-25(18-38-26)20-3-5-22(6-4-20)33-39(36,37)24-11-1-19(17-29)2-12-24/h1-12,18,33H,13-16H2,(H,30,31,32)

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,10,11,12,13,25,26,23,24,1,14,15,16,17,18,19,20,21,22,38,39,27,28,29,32,31,30,33,34,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(27,28)(36,37)/F:m/E:m/CRV:39.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d4;s5;d6;s7;d2;s3;;s1s2d3;s4d5;s6d7;s8d9;s10d11;s12d13;d14s16;;;;s23;s24;t1;s21d22;s17;s29;s18;s22w30;s19s23s24;;;s14s22;s20s31d34d35;s25;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s29;s31;/rC:-.7714,-8.4275,0;-2.1716,-7.4104,0;-.5857,-6.7068,0;-.1807,-1.7212,0;-1.583,-.6995,0;5.6511,.5377,0;4.4885,-.7501,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;6.3973,-.1359,0;5.2346,-1.4237,0;-2.5792,-6.4916,0;-.9933,-5.788,0;-.3065,.9519,0;-1.1769,-7.5134,0;-.5889,-.8082,0;4.7005,.2272,0;-1.7727,-2.4331,0;6.1928,-1.12,0;-1.9922,-5.6757,0;;1.3131,.9519,0;7.8865,-1.4824,0;6.7258,-2.768,0;8.838,-1.1746,0;6.5166,-3.7459,0;-.3658,-9.3415,0;1.0014,0,0;3.9583,.8973,0;3.0068,.5895,0;-2.8032,-3.8475,0;2.2646,1.2597,0;6.935,-1.7901,0;-3.3118,-5.1671,0;-1.4836,-4.3561,0;.5007,1.5426,0;-2.3977,-4.7616,0;9.7894,-.8669,0;6.3074,-4.7238,0;-2.4654,-7.815,0;-.0886,-6.7605,0;.3166,-1.7734,0;-1.7851,-.2422,0;5.755,1.0268,0;4.0125,-.9033,0;-.5685,-2.99,0;-2.6719,-1.4575,0;6.8725,.0194,0;5.1286,-1.9123,0;-3.0766,-6.4401,0;-.6977,-5.3847,0;-.7821,1.1062,0;7.7326,-1.0067,0;8.0404,-1.9581,0;6.2369,-2.6634,0;7.2148,-2.8726,0;8.6841,-.6989,0;8.9918,-1.6504,0;6.0277,-3.6413,0;7.0055,-3.8505,0;4.0629,1.3862,0;-3.3004,-3.7946,0;

Duplicates CHEMBL5187504_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187504_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187504_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187504_t1.sdf

Formula	C₂₆H₂₃Cl₂N₇O₂S₂
MW	600.54
InChIKey	XUJGRNOWRAEETE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.5
logP	8.10418
PSA	159.46
MR	157.191
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.81099
PM7_Total_Energy_ev	-6281.84902
PM7_Electronic_Energy_ev	-58627.80456
PM7_Dipole_Debye	4.0946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.991
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	540.24
PM7_COSMO_Volue_cubic_ang	675.81
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	7.991
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	3.476985697764071
OPENEYE_Name	~{N}-[4-[2-[(~{E})-[4-[bis(2-chloroethyl)amino]anilino]azo]thiazol-4-yl]phenyl]-4-cyano-benzenesulfonamide
SMILES	C(#N)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)N=NNc4ccc(cc4)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)N/N=N/c1scc(n1)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C#N)CCCl
InChI	1/C26H23Cl2N7O2S2/c27-13-15-35(16-14-28)23-9-7-21(8-10-23)31-34-32-26-30-25(18-38-26)20-3-5-22(6-4-20)33-39(36,37)24-11-1-19(17-29)2-12-24/h1-12,18,33H,13-16H2,(H,30,31,32)/f/h31H
InChI_3D	1S/C26H23Cl2N7O2S2/c27-13-15-35(16-14-28)23-9-7-21(8-10-23)31-34-32-26-30-25(18-38-26)20-3-5-22(6-4-20)33-39(36,37)24-11-1-19(17-29)2-12-24/h1-12,18,33H,13-16H2,(H,30,31,32)
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,10,11,12,13,25,26,23,24,1,14,15,16,17,18,19,20,21,22,38,39,27,28,29,32,31,30,33,34,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(27,28)(36,37)/F:m/E:m/CRV:39.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d4;s5;d6;s7;d2;s3;;s1s2d3;s4d5;s6d7;s8d9;s10d11;s12d13;d14s16;;;;s23;s24;t1;s21d22;s17;s29;s18;s22w30;s19s23s24;;;s14s22;s20s31d34d35;s25;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s29;s31;/rC:-.7714,-8.4275,0;-2.1716,-7.4104,0;-.5857,-6.7068,0;-.1807,-1.7212,0;-1.583,-.6995,0;5.6511,.5377,0;4.4885,-.7501,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;6.3973,-.1359,0;5.2346,-1.4237,0;-2.5792,-6.4916,0;-.9933,-5.788,0;-.3065,.9519,0;-1.1769,-7.5134,0;-.5889,-.8082,0;4.7005,.2272,0;-1.7727,-2.4331,0;6.1928,-1.12,0;-1.9922,-5.6757,0;;1.3131,.9519,0;7.8865,-1.4824,0;6.7258,-2.768,0;8.838,-1.1746,0;6.5166,-3.7459,0;-.3658,-9.3415,0;1.0014,0,0;3.9583,.8973,0;3.0068,.5895,0;-2.8032,-3.8475,0;2.2646,1.2597,0;6.935,-1.7901,0;-3.3118,-5.1671,0;-1.4836,-4.3561,0;.5007,1.5426,0;-2.3977,-4.7616,0;9.7894,-.8669,0;6.3074,-4.7238,0;-2.4654,-7.815,0;-.0886,-6.7605,0;.3166,-1.7734,0;-1.7851,-.2422,0;5.755,1.0268,0;4.0125,-.9033,0;-.5685,-2.99,0;-2.6719,-1.4575,0;6.8725,.0194,0;5.1286,-1.9123,0;-3.0766,-6.4401,0;-.6977,-5.3847,0;-.7821,1.1062,0;7.7326,-1.0067,0;8.0404,-1.9581,0;6.2369,-2.6634,0;7.2148,-2.8726,0;8.6841,-.6989,0;8.9918,-1.6504,0;6.0277,-3.6413,0;7.0055,-3.8505,0;4.0629,1.3862,0;-3.3004,-3.7946,0;
Duplicates	CHEMBL5187504_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187504_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187504_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187504_t1.sdf