CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03294 (3571)

Formula C₈H₈N₂O₃S₂

MW 244.28

InChIKey DFPYCCVFXMWMJM-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.0285

PSA 118.78

MR 58.3414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.28247

PM7_Total_Energy_ev -2701.90544

PM7_Electronic_Energy_ev -15094.90115

PM7_Dipole_Debye 5.7596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 232.53

PM7_COSMO_Volue_cubic_ang 247.24

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.3113336351441984

OPENEYE_Name 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide

SMILES c1cc(cc2c1n(sc2=O)C)S(=O)(=O)N

Canonical_SMILES O=c1sn(c2c1cc(cc2)S(=O)(=O)N)C

InChI 1/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)/f/h9H2

InChI_3D 1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)

AuxInfo 1/1/N:8,2,1,3,6,4,5,7,10,9,11,12,13,14,15/E:(12,13)/F:m/E:m/CRV:15.6/rA:23cCCCCCCCCNNOOOSSHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s5s8;;d7;;;s7s9;s6s10d12d13;s1;s2;s3;s8;s8;s8;s10;s10;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;2.6938,-.3126,0;3.003,2.2679,0;2.6939,1.3169,0;-1.7306,-1.0025,0;3.0027,-1.2637,0;-.3641,-1.3666,0;-1.3666,.3641,0;3.2858,.5021,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.5275,2.4225,0;3.4785,2.1134,0;3.1576,2.7434,0;-1.7299,-1.5025,0;-2.164,-.7531,0;

Duplicates DB03294

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03294.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03294.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03294.sdf

Formula	C₈H₈N₂O₃S₂
MW	244.28
InChIKey	DFPYCCVFXMWMJM-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.0285
PSA	118.78
MR	58.3414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.28247
PM7_Total_Energy_ev	-2701.90544
PM7_Electronic_Energy_ev	-15094.90115
PM7_Dipole_Debye	5.7596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	232.53
PM7_COSMO_Volue_cubic_ang	247.24
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.3113336351441984
OPENEYE_Name	1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
SMILES	c1cc(cc2c1n(sc2=O)C)S(=O)(=O)N
Canonical_SMILES	O=c1sn(c2c1cc(cc2)S(=O)(=O)N)C
InChI	1/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)/f/h9H2
InChI_3D	1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)
AuxInfo	1/1/N:8,2,1,3,6,4,5,7,10,9,11,12,13,14,15/E:(12,13)/F:m/E:m/CRV:15.6/rA:23cCCCCCCCCNNOOOSSHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s5s8;;d7;;;s7s9;s6s10d12d13;s1;s2;s3;s8;s8;s8;s10;s10;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;2.6938,-.3126,0;3.003,2.2679,0;2.6939,1.3169,0;-1.7306,-1.0025,0;3.0027,-1.2637,0;-.3641,-1.3666,0;-1.3666,.3641,0;3.2858,.5021,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.5275,2.4225,0;3.4785,2.1134,0;3.1576,2.7434,0;-1.7299,-1.5025,0;-2.164,-.7531,0;
Duplicates	DB03294
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03294.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03294.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03294.sdf