CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07363 (6797)

Formula C₁₂H₁₄N₂O₄S₃

MW 346.43

InChIKey GUNRMHMEAWSZQE-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 4.4352

PSA 151.33

MR 80.6621

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.07157

PM7_Total_Energy_ev -3745.86746

PM7_Electronic_Energy_ev -24955.57783

PM7_Dipole_Debye 4.35812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 327.21

PM7_COSMO_Volue_cubic_ang 364.79

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.5395

PM7_Electronigativity_ev 5.5395

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.7656228064793225

OPENEYE_Name ~{N}2-(p-tolylmethyl)thiophene-2,5-disulfonamide

SMILES c1cc(ccc1C)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N

Canonical_SMILES Cc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N

InChI 1/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

AuxInfo 1/1/N:11,1,2,3,4,5,6,12,7,8,9,10,13,14,15,16,17,18,19,20,21/E:(2,3)(4,5)(15,16)(17,18)/F:m/E:m/CRV:20.6,21.6/rA:35nCCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7;s8;;s12;;;;;s9s10;s9s13d15d16;s10s14d17d18;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;/rC:5.2422,-1.4309,0;6.4049,-.1432,0;4.4961,-.7573,0;5.6589,.5304,0;;1.0015,0,0;6.1928,-1.1205,0;4.7007,.2268,0;-.3065,.9518,0;1.3133,.9518,0;6.935,-1.7907,0;3.9585,.897,0;-2.2089,1.5691,0;3.2163,1.5672,0;-1.5663,.3092,0;-.9491,2.2116,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1383,-1.92,0;6.8809,.0099,0;4.0208,-.9125,0;5.765,1.0191,0;-.2944,-.4041,0;1.2949,-.4049,0;7.2701,-1.4196,0;6.5999,-2.1618,0;7.3061,-2.1257,0;3.6234,.5259,0;4.2936,1.2681,0;-2.5803,1.2343,0;-2.313,2.0581,0;3.3209,2.0561,0;

Duplicates DB07363

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07363.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07363.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07363.sdf

Formula	C₁₂H₁₄N₂O₄S₃
MW	346.43
InChIKey	GUNRMHMEAWSZQE-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	4.4352
PSA	151.33
MR	80.6621
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.07157
PM7_Total_Energy_ev	-3745.86746
PM7_Electronic_Energy_ev	-24955.57783
PM7_Dipole_Debye	4.35812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	327.21
PM7_COSMO_Volue_cubic_ang	364.79
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.5395
PM7_Electronigativity_ev	5.5395
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.7656228064793225
OPENEYE_Name	~{N}2-(p-tolylmethyl)thiophene-2,5-disulfonamide
SMILES	c1cc(ccc1C)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N
Canonical_SMILES	Cc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N
InChI	1/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
AuxInfo	1/1/N:11,1,2,3,4,5,6,12,7,8,9,10,13,14,15,16,17,18,19,20,21/E:(2,3)(4,5)(15,16)(17,18)/F:m/E:m/CRV:20.6,21.6/rA:35nCCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7;s8;;s12;;;;;s9s10;s9s13d15d16;s10s14d17d18;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;/rC:5.2422,-1.4309,0;6.4049,-.1432,0;4.4961,-.7573,0;5.6589,.5304,0;;1.0015,0,0;6.1928,-1.1205,0;4.7007,.2268,0;-.3065,.9518,0;1.3133,.9518,0;6.935,-1.7907,0;3.9585,.897,0;-2.2089,1.5691,0;3.2163,1.5672,0;-1.5663,.3092,0;-.9491,2.2116,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1383,-1.92,0;6.8809,.0099,0;4.0208,-.9125,0;5.765,1.0191,0;-.2944,-.4041,0;1.2949,-.4049,0;7.2701,-1.4196,0;6.5999,-2.1618,0;7.3061,-2.1257,0;3.6234,.5259,0;4.2936,1.2681,0;-2.5803,1.2343,0;-2.313,2.0581,0;3.3209,2.0561,0;
Duplicates	DB07363
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07363.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07363.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07363.sdf