CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03311 (3592)

Formula C₂₆H₁₉Br₂N₃O₇S₃

MW 741.44

InChIKey SXKBTDJJEQQEGE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.31

logP 8.8225

PSA 200.67

MR 163.184

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.50923

PM7_Total_Energy_ev -7048.56517

PM7_Electronic_Energy_ev -71202.09085

PM7_Dipole_Debye 4.85246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 484.11

PM7_COSMO_Volue_cubic_ang 693.86

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -5.4835

PM7_Electronigativity_ev 5.4835

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 3.5639175358539767

OPENEYE_Name 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-~{N}-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide

SMILES c1cc(cc2c1c(c(o2)CC)C(=O)c3cc(c(c(c3)Br)O)Br)S(=O)(=O)Nc4ccc(cc4)S(=O)(=O)Nc5nccs5

Canonical_SMILES CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1

InChI 1/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)/f/h31H

InChI_3D 1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)

AuxInfo 1/1/N:25,26,2,3,5,6,4,1,10,11,7,8,9,13,15,18,19,12,20,21,22,16,14,24,17,23,40,41,27,28,29,30,36,33,34,31,32,35,37,39,38/E:(3,4)(5,6)(11,12)(19,20)(27,28)(34,35)(36,37)/F:m/E:m/CRV:40.6,41.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSSBrBrHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;d10;s1;d7s8;s12;s2d3;s9d12;;s5d6;s4d9;s7d17;d8s17;d14;;s13s14;;s22s25;s10d23;s15;s23;d24;;;;;s16s22;s17;s11s23;s19s28d31d32;s18s29d33d34;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s28;s29;s36;/rC:1.4558,9.8863,0;3.8478,4.5133,0;2.1512,4.8763,0;2.1985,9.2157,0;3.6375,3.5304,0;1.9409,3.8934,0;1.1808,12.0086,0;.1692,13.4182,0;1.0292,7.9205,0;;-.3065,.9519,0;.5023,9.5851,0;.2684,12.4179,0;-.3677,10.0925,0;3.1036,5.1813,0;.2887,8.601,0;1.8957,13.5896,0;2.683,3.2154,0;1.9852,8.2328,0;1.995,12.5893,0;.9823,14.0091,0;-1.1191,9.4218,0;1.3131,.9519,0;-.5431,11.8337,0;-3.0736,9.8458,0;-2.0963,9.6338,0;1.0014,0,0;3.4697,6.8926,0;2.2646,1.2597,0;-1.4549,12.2443,0;3.3976,8.305,0;2.0573,6.8204,0;3.4516,2.0283,0;1.4959,2.4467,0;-.7133,8.5001,0;2.7098,14.1703,0;.5007,1.5426,0;2.7274,7.5627,0;2.4738,2.2375,0;2.9055,12.176,0;.8835,15.0042,0;1.5621,10.3749,0;4.3233,4.6679,0;1.7806,5.2119,0;2.6745,9.3689,0;4.0096,3.1964,0;1.4647,3.7409,0;1.2302,11.511,0;-.287,13.6229,0;.9231,7.4318,0;-.2944,-.4041,0;-.7821,1.1062,0;-3.1796,9.3572,0;-2.9676,10.3345,0;-3.5622,9.9519,0;-2.2023,9.1452,0;-1.9903,10.1224,0;3.9454,7.0465,0;2.6357,.9246,0;2.6619,14.668,0;

Duplicates DB03311

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03311.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03311.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03311.sdf

Formula	C₂₆H₁₉Br₂N₃O₇S₃
MW	741.44
InChIKey	SXKBTDJJEQQEGE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.31
logP	8.8225
PSA	200.67
MR	163.184
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.50923
PM7_Total_Energy_ev	-7048.56517
PM7_Electronic_Energy_ev	-71202.09085
PM7_Dipole_Debye	4.85246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	484.11
PM7_COSMO_Volue_cubic_ang	693.86
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-5.4835
PM7_Electronigativity_ev	5.4835
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	3.5639175358539767
OPENEYE_Name	3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-~{N}-[4-(thiazol-2-ylsulfamoyl)phenyl]benzofuran-6-sulfonamide
SMILES	c1cc(cc2c1c(c(o2)CC)C(=O)c3cc(c(c(c3)Br)O)Br)S(=O)(=O)Nc4ccc(cc4)S(=O)(=O)Nc5nccs5
Canonical_SMILES	CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
InChI	1/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)/f/h31H
InChI_3D	1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)
AuxInfo	1/1/N:25,26,2,3,5,6,4,1,10,11,7,8,9,13,15,18,19,12,20,21,22,16,14,24,17,23,40,41,27,28,29,30,36,33,34,31,32,35,37,39,38/E:(3,4)(5,6)(11,12)(19,20)(27,28)(34,35)(36,37)/F:m/E:m/CRV:40.6,41.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSSBrBrHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;d10;s1;d7s8;s12;s2d3;s9d12;;s5d6;s4d9;s7d17;d8s17;d14;;s13s14;;s22s25;s10d23;s15;s23;d24;;;;;s16s22;s17;s11s23;s19s28d31d32;s18s29d33d34;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s25;s26;s26;s28;s29;s36;/rC:1.4558,9.8863,0;3.8478,4.5133,0;2.1512,4.8763,0;2.1985,9.2157,0;3.6375,3.5304,0;1.9409,3.8934,0;1.1808,12.0086,0;.1692,13.4182,0;1.0292,7.9205,0;;-.3065,.9519,0;.5023,9.5851,0;.2684,12.4179,0;-.3677,10.0925,0;3.1036,5.1813,0;.2887,8.601,0;1.8957,13.5896,0;2.683,3.2154,0;1.9852,8.2328,0;1.995,12.5893,0;.9823,14.0091,0;-1.1191,9.4218,0;1.3131,.9519,0;-.5431,11.8337,0;-3.0736,9.8458,0;-2.0963,9.6338,0;1.0014,0,0;3.4697,6.8926,0;2.2646,1.2597,0;-1.4549,12.2443,0;3.3976,8.305,0;2.0573,6.8204,0;3.4516,2.0283,0;1.4959,2.4467,0;-.7133,8.5001,0;2.7098,14.1703,0;.5007,1.5426,0;2.7274,7.5627,0;2.4738,2.2375,0;2.9055,12.176,0;.8835,15.0042,0;1.5621,10.3749,0;4.3233,4.6679,0;1.7806,5.2119,0;2.6745,9.3689,0;4.0096,3.1964,0;1.4647,3.7409,0;1.2302,11.511,0;-.287,13.6229,0;.9231,7.4318,0;-.2944,-.4041,0;-.7821,1.1062,0;-3.1796,9.3572,0;-2.9676,10.3345,0;-3.5622,9.9519,0;-2.2023,9.1452,0;-1.9903,10.1224,0;3.9454,7.0465,0;2.6357,.9246,0;2.6619,14.668,0;
Duplicates	DB03311
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03311.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03311.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03311.sdf