CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186516_t1 (2528369)

Formula C₂₅H₂₃Cl₂FN₆O₂S₂

MW 593.52

InChIKey PNFOCAKOBKWADG-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.86

logP 8.3716

PSA 135.67

MR 152.434

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.10042

PM7_Total_Energy_ev -6439.09066

PM7_Electronic_Energy_ev -55530.062

PM7_Dipole_Debye 6.85261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 545.85

PM7_COSMO_Volue_cubic_ang 648.53

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 6.715

PM7_Global_Hardness_ev 3.3575

PM7_Global_Softness_ev 0.29784065524944153

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -0.839375

PM7_Electrophilicity_ev 3.3254430752047655

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

SMILES c1cc(ccc1c2csc(n2)N=NNc3ccc(cc3)N(CCCl)CCCl)NS(=O)(=O)c4ccc(cc4)F

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

InChI 1/C25H23Cl2FN6O2S2/c26-13-15-34(16-14-27)22-9-7-20(8-10-22)30-33-31-25-29-24(17-37-25)18-1-5-21(6-2-18)32-38(35,36)23-11-3-19(28)4-12-23/h1-12,17,32H,13-16H2,(H,29,30,31)/f/h30H

InChI_3D 1S/C25H23Cl2FN6O2S2/c26-13-15-34(16-14-27)22-9-7-20(8-10-22)30-33-31-25-29-24(17-37-25)18-1-5-21(6-2-18)32-38(35,36)23-11-3-19(28)4-12-23/h1-12,17,32H,13-16H2,(H,29,30,31)

AuxInfo 1/1/N:1,2,9,10,5,6,3,4,7,8,11,12,24,25,22,23,13,14,18,15,16,17,19,20,21,37,38,34,26,27,30,29,28,31,32,33,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(26,27)(35,36)/F:m/E:m/CRV:38.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFSSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;d13s14;;;;s22;s23;s20d21;s15;s27;s16;s21w28;s17s22s23;;;s18;s13s21;s19s29d32d33;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;/rC:-.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;-2.1716,-7.4104,0;-.5857,-6.7068,0;-2.5792,-6.4916,0;-.9933,-5.788,0;-.3065,.9519,0;-.5889,-.8082,0;4.7005,.2272,0;-1.7727,-2.4331,0;6.1928,-1.12,0;-1.1769,-7.5134,0;-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;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;-.7714,-8.4275,0;.5007,1.5426,0;-2.3977,-4.7616,0;9.7894,-.8669,0;6.3074,-4.7238,0;.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;-2.4654,-7.815,0;-.0886,-6.7605,0;-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 CHEMBL5186516_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186516_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186516_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186516_t1.sdf

Formula	C₂₅H₂₃Cl₂FN₆O₂S₂
MW	593.52
InChIKey	PNFOCAKOBKWADG-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.86
logP	8.3716
PSA	135.67
MR	152.434
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.10042
PM7_Total_Energy_ev	-6439.09066
PM7_Electronic_Energy_ev	-55530.062
PM7_Dipole_Debye	6.85261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	545.85
PM7_COSMO_Volue_cubic_ang	648.53
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	6.715
PM7_Global_Hardness_ev	3.3575
PM7_Global_Softness_ev	0.29784065524944153
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-0.839375
PM7_Electrophilicity_ev	3.3254430752047655
OPENEYE_Name	~{N}-[4-[2-[(~{E})-[4-[bis(2-chloroethyl)amino]anilino]azo]thiazol-4-yl]phenyl]-4-fluoro-benzenesulfonamide
SMILES	c1cc(ccc1c2csc(n2)N=NNc3ccc(cc3)N(CCCl)CCCl)NS(=O)(=O)c4ccc(cc4)F
Canonical_SMILES	ClCCN(c1ccc(cc1)N/N=N/c1scc(n1)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)F)CCCl
InChI	1/C25H23Cl2FN6O2S2/c26-13-15-34(16-14-27)22-9-7-20(8-10-22)30-33-31-25-29-24(17-37-25)18-1-5-21(6-2-18)32-38(35,36)23-11-3-19(28)4-12-23/h1-12,17,32H,13-16H2,(H,29,30,31)/f/h30H
InChI_3D	1S/C25H23Cl2FN6O2S2/c26-13-15-34(16-14-27)22-9-7-20(8-10-22)30-33-31-25-29-24(17-37-25)18-1-5-21(6-2-18)32-38(35,36)23-11-3-19(28)4-12-23/h1-12,17,32H,13-16H2,(H,29,30,31)
AuxInfo	1/1/N:1,2,9,10,5,6,3,4,7,8,11,12,24,25,22,23,13,14,18,15,16,17,19,20,21,37,38,34,26,27,30,29,28,31,32,33,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(26,27)(35,36)/F:m/E:m/CRV:38.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFSSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;d13s14;;;;s22;s23;s20d21;s15;s27;s16;s21w28;s17s22s23;;;s18;s13s21;s19s29d32d33;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;/rC:-.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;-2.1716,-7.4104,0;-.5857,-6.7068,0;-2.5792,-6.4916,0;-.9933,-5.788,0;-.3065,.9519,0;-.5889,-.8082,0;4.7005,.2272,0;-1.7727,-2.4331,0;6.1928,-1.12,0;-1.1769,-7.5134,0;-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;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;-.7714,-8.4275,0;.5007,1.5426,0;-2.3977,-4.7616,0;9.7894,-.8669,0;6.3074,-4.7238,0;.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;-2.4654,-7.815,0;-.0886,-6.7605,0;-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	CHEMBL5186516_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186516_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186516_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186516_t1.sdf