CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17047_p0_t1 (13300)

Formula C₁₆H₁₅BrN₅O₄S

MW 453.29

InChIKey QTHCAAFKVUWAFI-XADQWNMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 4.7862

PSA 124.14

MR 106.612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.33824

PM7_Total_Energy_ev -4666.82708

PM7_Electronic_Energy_ev -35231.31158

PM7_Dipole_Debye 20.13485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.49

PM7_LUMO_Energy_ev -5.171

PM7_COSMO_Area_square_ang 383.73

PM7_COSMO_Volue_cubic_ang 440.79

PM7_Electron_Affinity_ev 5.171

PM7_Ionization_Energy_ev 12.49

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -8.8305

PM7_Electronigativity_ev 8.8305

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 10.654150874436398

OPENEYE_Name ~{N}-[(~{E})-(6-bromoimidazo[1,2-a]pyridin-1-ium-3-yl)methyleneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide

SMILES c1cc(cc(c1C)S(=O)(=O)N(C)N=Cc2c[nH+]c3n2cc(cc3)Br)N(=O)=O

Canonical_SMILES Brc1ccc2n(c1)c(/C=N/N(S(=O)(=O)c1cc(ccc1C)N(=O)=O)C)c[nH]2

InChI 1/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/p+1/fC16H15BrN5O4S/h18H/q+1

InChI_3D 1S/C16H15BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10,18H,1-2H3/b19-9+

AuxInfo 1/1/N:15,16,1,11,2,10,3,4,14,12,5,13,6,8,7,9,27,19,17,21,18,20,22,23,24,25,26/E:(23,24)(25,26)/F:m/E:m/CRV:22.5,27.6/rA:42cCCCCCCCCCCCCCCCCNNN+NNOOOOSBrHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;s9;d10;;s11d12;s8;s5;;w14;s8s9s12;s4d9;s6;s16s17;d20;d20;;;s7s21d24d25;s13;s1;s2;s3;s4;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s19;/rC:7.9064,-3.3105,0;8.2126,-4.2625,0;6.5623,-4.7985,0;3.2858,-.5036,0;6.9232,-3.1015,0;7.5456,-5.0076,0;6.2462,-3.8444,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;3.0028,-2.2695,0;6.3874,-1.4355,0;3.6207,-4.1716,0;3.9809,-2.4774,0;1.736,-1.0071,0;2.6938,.311,0;7.8559,-5.9582,0;4.2899,-3.4285,0;7.1878,-6.7023,0;8.8344,-6.1647,0;5.476,-2.6583,0;5.0601,-4.6146,0;5.268,-3.6365,0;-.8653,-1.507,0;8.2415,-2.9394,0;8.7017,-4.3665,0;6.2289,-5.1711,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.6682,-2.641,0;6.8634,-1.2824,0;5.9114,-1.5886,0;6.2343,-.9595,0;3.2492,-3.837,0;3.9923,-4.5062,0;3.2861,-4.5432,0;2.8483,.7865,0;

Duplicates DB17047_p0_t1;DB17047_p7_t0;DB17047_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t1.sdf

Formula	C₁₆H₁₅BrN₅O₄S
MW	453.29
InChIKey	QTHCAAFKVUWAFI-XADQWNMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	4.7862
PSA	124.14
MR	106.612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.33824
PM7_Total_Energy_ev	-4666.82708
PM7_Electronic_Energy_ev	-35231.31158
PM7_Dipole_Debye	20.13485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.49
PM7_LUMO_Energy_ev	-5.171
PM7_COSMO_Area_square_ang	383.73
PM7_COSMO_Volue_cubic_ang	440.79
PM7_Electron_Affinity_ev	5.171
PM7_Ionization_Energy_ev	12.49
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-8.8305
PM7_Electronigativity_ev	8.8305
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	10.654150874436398
OPENEYE_Name	~{N}-[(~{E})-(6-bromoimidazo[1,2-a]pyridin-1-ium-3-yl)methyleneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide
SMILES	c1cc(cc(c1C)S(=O)(=O)N(C)N=Cc2c[nH+]c3n2cc(cc3)Br)N(=O)=O
Canonical_SMILES	Brc1ccc2n(c1)c(/C=N/N(S(=O)(=O)c1cc(ccc1C)N(=O)=O)C)c[nH]2
InChI	1/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/p+1/fC16H15BrN5O4S/h18H/q+1
InChI_3D	1S/C16H15BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10,18H,1-2H3/b19-9+
AuxInfo	1/1/N:15,16,1,11,2,10,3,4,14,12,5,13,6,8,7,9,27,19,17,21,18,20,22,23,24,25,26/E:(23,24)(25,26)/F:m/E:m/CRV:22.5,27.6/rA:42cCCCCCCCCCCCCCCCCNNN+NNOOOOSBrHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;s9;d10;;s11d12;s8;s5;;w14;s8s9s12;s4d9;s6;s16s17;d20;d20;;;s7s21d24d25;s13;s1;s2;s3;s4;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s19;/rC:7.9064,-3.3105,0;8.2126,-4.2625,0;6.5623,-4.7985,0;3.2858,-.5036,0;6.9232,-3.1015,0;7.5456,-5.0076,0;6.2462,-3.8444,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;3.0028,-2.2695,0;6.3874,-1.4355,0;3.6207,-4.1716,0;3.9809,-2.4774,0;1.736,-1.0071,0;2.6938,.311,0;7.8559,-5.9582,0;4.2899,-3.4285,0;7.1878,-6.7023,0;8.8344,-6.1647,0;5.476,-2.6583,0;5.0601,-4.6146,0;5.268,-3.6365,0;-.8653,-1.507,0;8.2415,-2.9394,0;8.7017,-4.3665,0;6.2289,-5.1711,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.6682,-2.641,0;6.8634,-1.2824,0;5.9114,-1.5886,0;6.2343,-.9595,0;3.2492,-3.837,0;3.9923,-4.5062,0;3.2861,-4.5432,0;2.8483,.7865,0;
Duplicates	DB17047_p0_t1;DB17047_p7_t0;DB17047_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t1.sdf