CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00311 (283)

Formula C₉H₁₀N₂O₃S₂

MW 258.31

InChIKey OUZWUKMCLIBBOG-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

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 1.51

logP 3.1235

PSA 118.9

MR 61.9134

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.83291

PM7_Total_Energy_ev -2851.3818

PM7_Electronic_Energy_ev -16264.18049

PM7_Dipole_Debye 3.79064

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 257.35

PM7_COSMO_Volue_cubic_ang 266.66

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 3.423895265970985

OPENEYE_Name 6-ethoxy-1,3-benzothiazole-2-sulfonamide

SMILES c1cc(cc2c1nc(s2)S(=O)(=O)N)OCC

Canonical_SMILES CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N

InChI 1/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)/f/h10H2

InChI_3D 1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)

AuxInfo 1/1/N:8,9,2,1,3,5,4,6,7,11,10,12,13,14,15,16/E:(12,13)/F:m/E:m/CRV:16.6/rA:26nCCCCCCCCCNNOOOSSHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s8;s4d7;;;;s5s9;s6s7;s7s11d12d13;s1;s2;s3;s8;s8;s8;s9;s9;s11;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-2.5966,.4981,0;-1.732,1.0007,0;2.6938,-.3125,0;5.2858,.5024,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-2.8479,.9304,0;-2.3453,.0659,0;-3.0289,.2468,0;-1.9833,1.433,0;-1.4808,.5684,0;5.5358,.9354,0;5.5358,.0694,0;

Duplicates DB00311

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00311.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00311.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00311.sdf

Formula	C₉H₁₀N₂O₃S₂
MW	258.31
InChIKey	OUZWUKMCLIBBOG-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
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	1.51
logP	3.1235
PSA	118.9
MR	61.9134
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.83291
PM7_Total_Energy_ev	-2851.3818
PM7_Electronic_Energy_ev	-16264.18049
PM7_Dipole_Debye	3.79064
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	257.35
PM7_COSMO_Volue_cubic_ang	266.66
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	3.423895265970985
OPENEYE_Name	6-ethoxy-1,3-benzothiazole-2-sulfonamide
SMILES	c1cc(cc2c1nc(s2)S(=O)(=O)N)OCC
Canonical_SMILES	CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
InChI	1/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)/f/h10H2
InChI_3D	1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
AuxInfo	1/1/N:8,9,2,1,3,5,4,6,7,11,10,12,13,14,15,16/E:(12,13)/F:m/E:m/CRV:16.6/rA:26nCCCCCCCCCNNOOOSSHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s8;s4d7;;;;s5s9;s6s7;s7s11d12d13;s1;s2;s3;s8;s8;s8;s9;s9;s11;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-2.5966,.4981,0;-1.732,1.0007,0;2.6938,-.3125,0;5.2858,.5024,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-2.8479,.9304,0;-2.3453,.0659,0;-3.0289,.2468,0;-1.9833,1.433,0;-1.4808,.5684,0;5.5358,.9354,0;5.5358,.0694,0;
Duplicates	DB00311
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00311.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00311.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00311.sdf