CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06147 (5668)

Formula C₉H₉N₃O₂S₂

MW 255.31

InChIKey JNMRHUJNCSQMMB-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 3.2611

PSA 121.7

MR 63.6321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.34252

PM7_Total_Energy_ev -2728.62931

PM7_Electronic_Energy_ev -16509.93393

PM7_Dipole_Debye 8.65486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 238.54

PM7_COSMO_Volue_cubic_ang 270.73

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.3231595886922194

OPENEYE_Name 4-amino-~{N}-thiazol-2-yl-benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2nccs2

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nccs1

InChI 1/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)/f/h12H

InChI_3D 1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14,15,16/E:(1,2)(3,4)(13,14)/F:m/E:m/CRV:16.6/rA:25nCCCCCCCCCNNNOOSSHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s5d9;s7;s9;;;s6s9;s8s12d13d14;s1;s2;s3;s4;s5;s6;s11;s11;s12;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;;-.3065,.9519,0;3.1036,5.1813,0;2.683,3.2154,0;1.3131,.9519,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2944,-.4041,0;-.7821,1.1062,0;2.9417,6.4942,0;3.7885,6.3131,0;2.6357,.9246,0;

Duplicates DB06147

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06147.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06147.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06147.sdf

Formula	C₉H₉N₃O₂S₂
MW	255.31
InChIKey	JNMRHUJNCSQMMB-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	3.2611
PSA	121.7
MR	63.6321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.34252
PM7_Total_Energy_ev	-2728.62931
PM7_Electronic_Energy_ev	-16509.93393
PM7_Dipole_Debye	8.65486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	238.54
PM7_COSMO_Volue_cubic_ang	270.73
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.3231595886922194
OPENEYE_Name	4-amino-~{N}-thiazol-2-yl-benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2nccs2
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
InChI	1/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)/f/h12H
InChI_3D	1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14,15,16/E:(1,2)(3,4)(13,14)/F:m/E:m/CRV:16.6/rA:25nCCCCCCCCCNNNOOSSHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s5d9;s7;s9;;;s6s9;s8s12d13d14;s1;s2;s3;s4;s5;s6;s11;s11;s12;/rC:3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;;-.3065,.9519,0;3.1036,5.1813,0;2.683,3.2154,0;1.3131,.9519,0;1.0014,0,0;3.3128,6.1592,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.5007,1.5426,0;2.4738,2.2375,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2944,-.4041,0;-.7821,1.1062,0;2.9417,6.4942,0;3.7885,6.3131,0;2.6357,.9246,0;
Duplicates	DB06147
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06147.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06147.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06147.sdf