CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04142 (4441)

Formula C₁₉H₁₇Br₂NO₅S

MW 531.22

InChIKey FEYGJZKVMASWJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 5.7879

PSA 96.2

MR 114.082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.382

PM7_Total_Energy_ev -4846.24732

PM7_Electronic_Energy_ev -38626.39107

PM7_Dipole_Debye 6.88661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 404.56

PM7_COSMO_Volue_cubic_ang 483.1

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 3.433409956605593

OPENEYE_Name 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-~{N},~{N}-dimethyl-benzofuran-6-sulfonamide

SMILES c1cc(cc2c1c(c(o2)CC)C(=O)c3cc(c(c(c3)Br)O)Br)S(=O)(=O)N(C)C

Canonical_SMILES CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)N(C)C

InChI 1/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3

InChI_3D 1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3

AuxInfo 1/0/N:16,17,18,19,2,1,3,4,5,7,11,6,12,13,14,9,8,15,10,27,28,20,21,25,22,23,24,26/E:(2,3)(7,8)(13,14)(20,21)(25,26)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOOSBrBrHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s6;s5d6;;s2d5;s3d10;d4s10;d8;s7s8;;;;s14s16;s17s18;d15;;;s9s14;s10;s11s20d22d23;s12;s13;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;/rC:.868,-.4978,0;;1.5869,-2.5134,0;2.8745,-3.6765,0;.868,1.5138,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.2236,-4.2101,0;0,1.0058,0;.9144,-3.2537,0;2.2052,-4.4264,0;3.2858,.5023,0;3.2345,-1.9769,0;5.2858,.5024,0;-2.3886,3.3738,0;-3.2502,1.8712,0;4.2858,.5024,0;-2.3856,2.3738,0;4.2126,-2.1848,0;-1.0207,2.7438,0;-2.0156,1.0088,0;2.6938,1.3169,0;.5512,-4.9503,0;-1.5181,1.8763,0;-.0631,-3.0429,0;2.5128,-5.3779,0;.8677,-.9978,0;-.4327,-.2506,0;1.4331,-2.0377,0;3.3637,-3.7797,0;.868,2.0138,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;-1.8886,3.3752,0;-2.8886,3.3723,0;-2.3901,3.8738,0;-3.5014,2.3035,0;-2.9989,1.4389,0;-3.6824,1.6199,0;4.2858,1.0024,0;4.2858,.0024,0;.7036,-5.4265,0;

Duplicates DB04142

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04142.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04142.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04142.sdf

Formula	C₁₉H₁₇Br₂NO₅S
MW	531.22
InChIKey	FEYGJZKVMASWJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	5.7879
PSA	96.2
MR	114.082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.382
PM7_Total_Energy_ev	-4846.24732
PM7_Electronic_Energy_ev	-38626.39107
PM7_Dipole_Debye	6.88661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	404.56
PM7_COSMO_Volue_cubic_ang	483.1
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	3.433409956605593
OPENEYE_Name	3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-~{N},~{N}-dimethyl-benzofuran-6-sulfonamide
SMILES	c1cc(cc2c1c(c(o2)CC)C(=O)c3cc(c(c(c3)Br)O)Br)S(=O)(=O)N(C)C
Canonical_SMILES	CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)N(C)C
InChI	1/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3
InChI_3D	1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3
AuxInfo	1/0/N:16,17,18,19,2,1,3,4,5,7,11,6,12,13,14,9,8,15,10,27,28,20,21,25,22,23,24,26/E:(2,3)(7,8)(13,14)(20,21)(25,26)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCNOOOOOSBrBrHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s6;s5d6;;s2d5;s3d10;d4s10;d8;s7s8;;;;s14s16;s17s18;d15;;;s9s14;s10;s11s20d22d23;s12;s13;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;/rC:.868,-.4978,0;;1.5869,-2.5134,0;2.8745,-3.6765,0;.868,1.5138,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.2236,-4.2101,0;0,1.0058,0;.9144,-3.2537,0;2.2052,-4.4264,0;3.2858,.5023,0;3.2345,-1.9769,0;5.2858,.5024,0;-2.3886,3.3738,0;-3.2502,1.8712,0;4.2858,.5024,0;-2.3856,2.3738,0;4.2126,-2.1848,0;-1.0207,2.7438,0;-2.0156,1.0088,0;2.6938,1.3169,0;.5512,-4.9503,0;-1.5181,1.8763,0;-.0631,-3.0429,0;2.5128,-5.3779,0;.8677,-.9978,0;-.4327,-.2506,0;1.4331,-2.0377,0;3.3637,-3.7797,0;.868,2.0138,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;-1.8886,3.3752,0;-2.8886,3.3723,0;-2.3901,3.8738,0;-3.5014,2.3035,0;-2.9989,1.4389,0;-3.6824,1.6199,0;4.2858,1.0024,0;4.2858,.0024,0;.7036,-5.4265,0;
Duplicates	DB04142
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04142.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04142.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04142.sdf