CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08123_t1 (7674)

Formula C₁₇H₁₅N₅O₃S₂

MW 401.46

InChIKey DGGPZPWZNMDOFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 5.4195

PSA 156.42

MR 105.656

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.40917

PM7_Total_Energy_ev -4457.62141

PM7_Electronic_Energy_ev -33382.28851

PM7_Dipole_Debye 5.15014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 377.46

PM7_COSMO_Volue_cubic_ang 429.24

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 2.828767659462309

OPENEYE_Name 1-[4-[(~{E})-(7-hydroxy-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)azo]phenyl]-~{N}-methyl-methanesulfonamide

SMILES c1cc(ccc1CS(=O)(=O)NC)N=Nc2c3c(ccc4c3scn4)[nH]c2O

Canonical_SMILES CNS(=O)(=O)Cc1ccc(cc1)/N=N/c1c(O)[nH]c2c1c1scnc1cc2

InChI 1/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,20,23H,8H2,1H3

InChI_3D 1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,20,23H,8H2,1H3/b22-21+

AuxInfo 1/0/N:16,1,2,5,6,4,3,17,7,9,12,11,10,8,14,13,15,22,18,20,21,19,23,24,25,26,27/E:(2,3)(4,5)(24,25)/CRV:27.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3;s4d8;s5d6;s8d10;s8;d14;;s9;d7s10;s14;s11s15;s12w19;s16;s15;;;s7s13;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s20;s22;s23;/rC:2.4281,-4.3396,0;4.1251,-4.7005,0;1.584,2.0818,0;2.5923,2.0818,0;2.6371,-3.3564,0;4.3342,-3.7173,0;;2.5895,.3345,0;3.1731,-5.0067,0;1.077,1.2078,0;3.0937,1.2078,0;3.5912,-3.0402,0;1.5812,.3442,0;3.2641,-.4148,0;4.1854,-.0047,0;3.2923,-8.6103,0;2.9651,-5.9848,0;.0999,.9951,0;3.0561,-1.3929,0;4.0799,.9981,0;3.7992,-2.0621,0;2.5492,-7.9411,0;5.0514,-.5047,0;3.7353,-7.1709,0;1.779,-6.755,0;.9156,-.4022,0;2.7572,-6.963,0;1.9528,-4.4948,0;4.4962,-5.0356,0;1.3344,2.5151,0;2.8429,2.5145,0;2.2646,-3.0229,0;4.8102,-3.5642,0;-.4318,-.2521,0;2.9577,-8.9818,0;3.6269,-8.2387,0;3.6638,-8.9449,0;3.4542,-6.0888,0;2.4761,-5.8808,0;4.4515,1.3327,0;2.0737,-8.0956,0;5.4844,-.2547,0;

Duplicates DB08123_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08123_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08123_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08123_t1.sdf

Formula	C₁₇H₁₅N₅O₃S₂
MW	401.46
InChIKey	DGGPZPWZNMDOFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	5.4195
PSA	156.42
MR	105.656
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.40917
PM7_Total_Energy_ev	-4457.62141
PM7_Electronic_Energy_ev	-33382.28851
PM7_Dipole_Debye	5.15014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	377.46
PM7_COSMO_Volue_cubic_ang	429.24
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	2.828767659462309
OPENEYE_Name	1-[4-[(~{E})-(7-hydroxy-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)azo]phenyl]-~{N}-methyl-methanesulfonamide
SMILES	c1cc(ccc1CS(=O)(=O)NC)N=Nc2c3c(ccc4c3scn4)[nH]c2O
Canonical_SMILES	CNS(=O)(=O)Cc1ccc(cc1)/N=N/c1c(O)[nH]c2c1c1scnc1cc2
InChI	1/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,20,23H,8H2,1H3
InChI_3D	1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,20,23H,8H2,1H3/b22-21+
AuxInfo	1/0/N:16,1,2,5,6,4,3,17,7,9,12,11,10,8,14,13,15,22,18,20,21,19,23,24,25,26,27/E:(2,3)(4,5)(24,25)/CRV:27.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s1d2;s3;s4d8;s5d6;s8d10;s8;d14;;s9;d7s10;s14;s11s15;s12w19;s16;s15;;;s7s13;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s20;s22;s23;/rC:2.4281,-4.3396,0;4.1251,-4.7005,0;1.584,2.0818,0;2.5923,2.0818,0;2.6371,-3.3564,0;4.3342,-3.7173,0;;2.5895,.3345,0;3.1731,-5.0067,0;1.077,1.2078,0;3.0937,1.2078,0;3.5912,-3.0402,0;1.5812,.3442,0;3.2641,-.4148,0;4.1854,-.0047,0;3.2923,-8.6103,0;2.9651,-5.9848,0;.0999,.9951,0;3.0561,-1.3929,0;4.0799,.9981,0;3.7992,-2.0621,0;2.5492,-7.9411,0;5.0514,-.5047,0;3.7353,-7.1709,0;1.779,-6.755,0;.9156,-.4022,0;2.7572,-6.963,0;1.9528,-4.4948,0;4.4962,-5.0356,0;1.3344,2.5151,0;2.8429,2.5145,0;2.2646,-3.0229,0;4.8102,-3.5642,0;-.4318,-.2521,0;2.9577,-8.9818,0;3.6269,-8.2387,0;3.6638,-8.9449,0;3.4542,-6.0888,0;2.4761,-5.8808,0;4.4515,1.3327,0;2.0737,-8.0956,0;5.4844,-.2547,0;
Duplicates	DB08123_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08123_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08123_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08123_t1.sdf