CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02986 (3272)

Formula C₉H₁₀N₂O₄S₄

MW 338.43

InChIKey STOTVDLYLKWVJB-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

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 1.28

logP 4.1883

PSA 179.57

MR 73.5731

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.0504

PM7_Total_Energy_ev -3499.72172

PM7_Electronic_Energy_ev -22925.50521

PM7_Dipole_Debye 4.42966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 273.45

PM7_COSMO_Volue_cubic_ang 334.93

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.468233106404438

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

SMILES c1cc(sc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N

Canonical_SMILES O=S(=O)(c1ccc(s1)S(=O)(=O)N)NCc1cccs1

InChI 1/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)/f/h10H2

InChI_3D 1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,13,14,15,16,17,18,19/E:(12,13)(14,15)/F:m/E:m/CRV:18.6,19.6/rA:29nCCCCCCCCCNNOOOOSSSSHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;s6;;s9;;;;;s5s6;s7s8;s7s10d12d13;s8s11d14d15;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;/rC:;1.0015,0,0;5.5094,-1.1791,0;4.5956,-.7692,0;-.3065,.9518,0;1.3133,.9518,0;6.1786,-.4362,0;4.7007,.2268,0;2.2648,1.2595,0;8.167,-.6516,0;3.2163,1.5672,0;7.0651,-1.5381,0;7.2805,.4503,0;4.6287,1.6392,0;3.2883,.1548,0;.5008,1.5426,0;5.6838,.4333,0;7.1728,-.5439,0;3.9585,.897,0;-.2944,-.4041,0;1.2949,-.4049,0;5.6126,-1.6684,0;4.1622,-1.0185,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;8.3689,-1.109,0;8.4622,-.248,0;3.3209,2.0561,0;

Duplicates DB02986

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02986.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02986.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02986.sdf

Formula	C₉H₁₀N₂O₄S₄
MW	338.43
InChIKey	STOTVDLYLKWVJB-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
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	1.28
logP	4.1883
PSA	179.57
MR	73.5731
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.0504
PM7_Total_Energy_ev	-3499.72172
PM7_Electronic_Energy_ev	-22925.50521
PM7_Dipole_Debye	4.42966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	273.45
PM7_COSMO_Volue_cubic_ang	334.93
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.468233106404438
OPENEYE_Name	~{N}2-(2-thienylmethyl)thiophene-2,5-disulfonamide
SMILES	c1cc(sc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N
Canonical_SMILES	O=S(=O)(c1ccc(s1)S(=O)(=O)N)NCc1cccs1
InChI	1/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)/f/h10H2
InChI_3D	1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,13,14,15,16,17,18,19/E:(12,13)(14,15)/F:m/E:m/CRV:18.6,19.6/rA:29nCCCCCCCCCNNOOOOSSSSHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;s6;;s9;;;;;s5s6;s7s8;s7s10d12d13;s8s11d14d15;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;/rC:;1.0015,0,0;5.5094,-1.1791,0;4.5956,-.7692,0;-.3065,.9518,0;1.3133,.9518,0;6.1786,-.4362,0;4.7007,.2268,0;2.2648,1.2595,0;8.167,-.6516,0;3.2163,1.5672,0;7.0651,-1.5381,0;7.2805,.4503,0;4.6287,1.6392,0;3.2883,.1548,0;.5008,1.5426,0;5.6838,.4333,0;7.1728,-.5439,0;3.9585,.897,0;-.2944,-.4041,0;1.2949,-.4049,0;5.6126,-1.6684,0;4.1622,-1.0185,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;8.3689,-1.109,0;8.4622,-.248,0;3.3209,2.0561,0;
Duplicates	DB02986
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02986.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02986.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02986.sdf