CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03526 (3807)

Formula C₁₂H₁₄N₂O₅S₃

MW 362.43

InChIKey LRRAIRJIZOLGPR-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 4.1354

PSA 160.56

MR 82.1881

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.56717

PM7_Total_Energy_ev -4040.7762

PM7_Electronic_Energy_ev -27019.54475

PM7_Dipole_Debye 4.75097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 337.88

PM7_COSMO_Volue_cubic_ang 377.22

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 3.6180897903081446

OPENEYE_Name ~{N}2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide

SMILES c1cc(ccc1CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N)OC

Canonical_SMILES COc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N

InChI 1/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

AuxInfo 1/1/N:11,1,2,3,4,5,6,12,7,8,9,10,13,14,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(15,16)(17,18)/F:m/E:m/CRV:21.6,22.6/rA:36nCCCCCCCCCCCCNNOOOOOSSSHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s7;;s12;;;;;s8s11;s9s10;s9s13d15d16;s10s14d17d18;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;/rC:5.6513,.5373,0;4.4886,-.7505,0;6.3974,-.1364,0;5.2346,-1.4241,0;;1.0015,0,0;4.7007,.2268,0;6.1928,-1.1205,0;-.3065,.9518,0;1.3133,.9518,0;7.8865,-1.483,0;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;6.935,-1.7907,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.7552,1.0264,0;4.0126,-.9036,0;6.8727,.0189,0;5.1285,-1.9127,0;-.2944,-.4041,0;1.2949,-.4049,0;7.7327,-1.0072,0;8.0404,-1.9587,0;8.3623,-1.3291,0;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 DB03526

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03526.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03526.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03526.sdf

Formula	C₁₂H₁₄N₂O₅S₃
MW	362.43
InChIKey	LRRAIRJIZOLGPR-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	4.1354
PSA	160.56
MR	82.1881
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.56717
PM7_Total_Energy_ev	-4040.7762
PM7_Electronic_Energy_ev	-27019.54475
PM7_Dipole_Debye	4.75097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	337.88
PM7_COSMO_Volue_cubic_ang	377.22
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	3.6180897903081446
OPENEYE_Name	~{N}2-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide
SMILES	c1cc(ccc1CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N)OC
Canonical_SMILES	COc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N
InChI	1/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
AuxInfo	1/1/N:11,1,2,3,4,5,6,12,7,8,9,10,13,14,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(15,16)(17,18)/F:m/E:m/CRV:21.6,22.6/rA:36nCCCCCCCCCCCCNNOOOOOSSSHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s7;;s12;;;;;s8s11;s9s10;s9s13d15d16;s10s14d17d18;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;/rC:5.6513,.5373,0;4.4886,-.7505,0;6.3974,-.1364,0;5.2346,-1.4241,0;;1.0015,0,0;4.7007,.2268,0;6.1928,-1.1205,0;-.3065,.9518,0;1.3133,.9518,0;7.8865,-1.483,0;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;6.935,-1.7907,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.7552,1.0264,0;4.0126,-.9036,0;6.8727,.0189,0;5.1285,-1.9127,0;-.2944,-.4041,0;1.2949,-.4049,0;7.7327,-1.0072,0;8.0404,-1.9587,0;8.3623,-1.3291,0;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	DB03526
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03526.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03526.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03526.sdf