CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190368_t1 (2532578)

Formula C₂₆H₂₃Cl₂F₃N₆O₂S₂

MW 643.53

InChIKey FODLTNJAVNTETP-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 67

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 6.63

logP 9.2513

PSA 135.67

MR 157.478

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.38688

PM7_Total_Energy_ev -7493.91528

PM7_Electronic_Energy_ev -65468.36339

PM7_Dipole_Debye 5.87567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.073

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 578.42

PM7_COSMO_Volue_cubic_ang 686.73

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 8.073

PM7_Energy_Gap_ev 6.687

PM7_Global_Hardness_ev 3.3435

PM7_Global_Softness_ev 0.2990877822640945

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -0.835875

PM7_Electrophilicity_ev 3.345023216689098

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

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

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

InChI 1/C26H23Cl2F3N6O2S2/c27-13-15-37(16-14-28)22-9-7-20(8-10-22)33-36-34-25-32-24(17-40-25)18-1-5-21(6-2-18)35-41(38,39)23-11-3-19(4-12-23)26(29,30)31/h1-12,17,35H,13-16H2,(H,32,33,34)/f/h33H

InChI_3D 1S/C26H23Cl2F3N6O2S2/c27-13-15-37(16-14-28)22-9-7-20(8-10-22)33-36-34-25-32-24(17-40-25)18-1-5-21(6-2-18)35-41(38,39)23-11-3-19(4-12-23)26(29,30)31/h1-12,17,35H,13-16H2,(H,32,33,34)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,24,25,22,23,13,14,15,16,17,18,19,20,21,26,40,41,35,36,37,27,28,31,30,29,32,33,34,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(27,28)(29,30,31)(38,39)/F:m/E:m/CRV:41.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d5;s6;d3;s4;;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;d13s14;;;;s22;s23;s15;s20d21;s16;s28;s17;s21w29;s18s22s23;;;s26;s26;s26;s13s21;s19s30d33d34;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-2.1716,-7.4104,0;-.5857,-6.7068,0;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;-.5889,-.8082,0;-1.1769,-7.5134,0;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;-.7714,-8.4275,0;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;.1427,-8.0219,0;-1.6854,-8.833,0;-.3658,-9.3415,0;.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;-2.4654,-7.815,0;-.0886,-6.7605,0;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 CHEMBL5190368_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190368_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190368_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190368_t1.sdf

Formula	C₂₆H₂₃Cl₂F₃N₆O₂S₂
MW	643.53
InChIKey	FODLTNJAVNTETP-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	67
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	6.63
logP	9.2513
PSA	135.67
MR	157.478
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.38688
PM7_Total_Energy_ev	-7493.91528
PM7_Electronic_Energy_ev	-65468.36339
PM7_Dipole_Debye	5.87567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.073
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	578.42
PM7_COSMO_Volue_cubic_ang	686.73
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	8.073
PM7_Energy_Gap_ev	6.687
PM7_Global_Hardness_ev	3.3435
PM7_Global_Softness_ev	0.2990877822640945
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-0.835875
PM7_Electrophilicity_ev	3.345023216689098
OPENEYE_Name	~{N}-[4-[2-[(~{E})-[4-[bis(2-chloroethyl)amino]anilino]azo]thiazol-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(ccc1c2csc(n2)N=NNc3ccc(cc3)N(CCCl)CCCl)NS(=O)(=O)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	ClCCN(c1ccc(cc1)N/N=N/c1scc(n1)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F)CCCl
InChI	1/C26H23Cl2F3N6O2S2/c27-13-15-37(16-14-28)22-9-7-20(8-10-22)33-36-34-25-32-24(17-40-25)18-1-5-21(6-2-18)35-41(38,39)23-11-3-19(4-12-23)26(29,30)31/h1-12,17,35H,13-16H2,(H,32,33,34)/f/h33H
InChI_3D	1S/C26H23Cl2F3N6O2S2/c27-13-15-37(16-14-28)22-9-7-20(8-10-22)33-36-34-25-32-24(17-40-25)18-1-5-21(6-2-18)35-41(38,39)23-11-3-19(4-12-23)26(29,30)31/h1-12,17,35H,13-16H2,(H,32,33,34)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,24,25,22,23,13,14,15,16,17,18,19,20,21,26,40,41,35,36,37,27,28,31,30,29,32,33,34,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(27,28)(29,30,31)(38,39)/F:m/E:m/CRV:41.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d5;s6;d3;s4;;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;d13s14;;;;s22;s23;s15;s20d21;s16;s28;s17;s21w29;s18s22s23;;;s26;s26;s26;s13s21;s19s30d33d34;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;-2.1716,-7.4104,0;-.5857,-6.7068,0;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;-.5889,-.8082,0;-1.1769,-7.5134,0;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;-.7714,-8.4275,0;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;.1427,-8.0219,0;-1.6854,-8.833,0;-.3658,-9.3415,0;.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;-2.4654,-7.815,0;-.0886,-6.7605,0;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	CHEMBL5190368_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190368_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190368_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190368_t1.sdf