CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06844 (6158)

Formula C₂₁H₁₅N₅O₃S₂

MW 449.5

InChIKey MBXKBJLIESPLIK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.5771

PSA 150.03

MR 121.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.43346

PM7_Total_Energy_ev -4948.6362

PM7_Electronic_Energy_ev -40167.52805

PM7_Dipole_Debye 7.97258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -2.874

PM7_COSMO_Area_square_ang 405.85

PM7_COSMO_Volue_cubic_ang 483.32

PM7_Electron_Affinity_ev 2.874

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 5.849

PM7_Global_Hardness_ev 2.9245

PM7_Global_Softness_ev 0.3419387929560609

PM7_Chemical_Potential_ev -5.7985

PM7_Electronigativity_ev 5.7985

PM7_Back_Donation_Energy_ev -0.731125

PM7_Electrophilicity_ev 5.748436014703368

OPENEYE_Name 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-~{N}-(2-pyridyl)benzenesulfonamide

SMILES c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)NCC3=c4c5c(ccc4=NC3=O)ncs5

Canonical_SMILES O=C1N=c2c(=C1CNc1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1scnc1cc2

InChI 1/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)/f/h26H

InChI_3D 1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)

AuxInfo 1/1/N:1,2,7,3,4,5,6,16,15,8,21,9,10,11,18,19,12,14,17,13,20,22,25,23,24,26,27,28,29,30,31/E:(4,5)(6,7)(28,29)/F:m/E:m/CRV:31.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;;d12;d7;s12;d15;s13;d17;s16s17;s18;s18;d8s14;d9s12;d19s20;s10s21;s14;d20;;;s9s13;s11s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s21;s21;s25;s26;/rC:-4.3585,-2.8941,0;-4.1562,-1.9147,0;1.6919,-3.6588,0;1.1559,-2.0087,0;.7359,-3.9693,0;.1999,-2.3192,0;-3.6153,-3.5632,0;-3.2011,-1.6013,0;;1.8971,-2.68,0;-.015,-3.3011,0;1.077,1.2078,0;1.5812,.3442,0;-2.6602,-3.2499,0;1.584,2.0818,0;2.5923,2.0818,0;2.5895,.3345,0;3.2641,-.4148,0;3.0937,1.2078,0;4.1854,-.0047,0;3.0561,-1.3929,0;-2.4483,-2.2673,0;.0999,.9951,0;4.0799,.9981,0;2.8481,-2.3711,0;-1.9171,-3.919,0;5.0514,-.5047,0;-.6571,-4.5612,0;-1.275,-2.659,0;.9156,-.4022,0;-.9661,-3.6101,0;-4.8336,-3.05,0;-4.5293,-1.5818,0;2.064,-3.9928,0;1.2606,-1.5197,0;.6334,-4.4587,0;-.1707,-1.9835,0;-3.7186,-4.0525,0;-3.1,-1.1117,0;-.4318,-.2521,0;1.3344,2.5151,0;2.8429,2.5145,0;3.5452,-1.4969,0;2.5671,-1.2889,0;3.2197,-2.7057,0;-2.0211,-4.4081,0;

Duplicates DB06844

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06844.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06844.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06844.sdf

Formula	C₂₁H₁₅N₅O₃S₂
MW	449.5
InChIKey	MBXKBJLIESPLIK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.5771
PSA	150.03
MR	121.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.43346
PM7_Total_Energy_ev	-4948.6362
PM7_Electronic_Energy_ev	-40167.52805
PM7_Dipole_Debye	7.97258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-2.874
PM7_COSMO_Area_square_ang	405.85
PM7_COSMO_Volue_cubic_ang	483.32
PM7_Electron_Affinity_ev	2.874
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	5.849
PM7_Global_Hardness_ev	2.9245
PM7_Global_Softness_ev	0.3419387929560609
PM7_Chemical_Potential_ev	-5.7985
PM7_Electronigativity_ev	5.7985
PM7_Back_Donation_Energy_ev	-0.731125
PM7_Electrophilicity_ev	5.748436014703368
OPENEYE_Name	4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-~{N}-(2-pyridyl)benzenesulfonamide
SMILES	c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)NCC3=c4c5c(ccc4=NC3=O)ncs5
Canonical_SMILES	O=C1N=c2c(=C1CNc1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1scnc1cc2
InChI	1/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)/f/h26H
InChI_3D	1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
AuxInfo	1/1/N:1,2,7,3,4,5,6,16,15,8,21,9,10,11,18,19,12,14,17,13,20,22,25,23,24,26,27,28,29,30,31/E:(4,5)(6,7)(28,29)/F:m/E:m/CRV:31.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;;d12;d7;s12;d15;s13;d17;s16s17;s18;s18;d8s14;d9s12;d19s20;s10s21;s14;d20;;;s9s13;s11s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s21;s21;s25;s26;/rC:-4.3585,-2.8941,0;-4.1562,-1.9147,0;1.6919,-3.6588,0;1.1559,-2.0087,0;.7359,-3.9693,0;.1999,-2.3192,0;-3.6153,-3.5632,0;-3.2011,-1.6013,0;;1.8971,-2.68,0;-.015,-3.3011,0;1.077,1.2078,0;1.5812,.3442,0;-2.6602,-3.2499,0;1.584,2.0818,0;2.5923,2.0818,0;2.5895,.3345,0;3.2641,-.4148,0;3.0937,1.2078,0;4.1854,-.0047,0;3.0561,-1.3929,0;-2.4483,-2.2673,0;.0999,.9951,0;4.0799,.9981,0;2.8481,-2.3711,0;-1.9171,-3.919,0;5.0514,-.5047,0;-.6571,-4.5612,0;-1.275,-2.659,0;.9156,-.4022,0;-.9661,-3.6101,0;-4.8336,-3.05,0;-4.5293,-1.5818,0;2.064,-3.9928,0;1.2606,-1.5197,0;.6334,-4.4587,0;-.1707,-1.9835,0;-3.7186,-4.0525,0;-3.1,-1.1117,0;-.4318,-.2521,0;1.3344,2.5151,0;2.8429,2.5145,0;3.5452,-1.4969,0;2.5671,-1.2889,0;3.2197,-2.7057,0;-2.0211,-4.4081,0;
Duplicates	DB06844
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06844.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06844.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06844.sdf