CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104621 (4800)

Formula C₈H₁₃NO₅S₃

MW 299.37

InChIKey WJGJBTRPKNBZBW-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 2.8036

PSA 159.53

MR 63.9902

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.56236

PM7_Total_Energy_ev -3350.37281

PM7_Electronic_Energy_ev -19491.62067

PM7_Dipole_Debye 4.25291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev -1.551

PM7_COSMO_Area_square_ang 287.85

PM7_COSMO_Volue_cubic_ang 308.45

PM7_Electron_Affinity_ev 1.551

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -5.6395

PM7_Electronigativity_ev 5.6395

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 3.8894411458970284

OPENEYE_Name 5-(4-hydroxybutylsulfonyl)thiophene-2-sulfonamide

SMILES c1cc(sc1S(=O)(=O)CCCCO)S(=O)(=O)N

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

InChI 1/C8H13NO5S3/c9-17(13,14)8-4-3-7(15-8)16(11,12)6-2-1-5-10/h3-4,10H,1-2,5-6H2,(H2,9,13,14)/f/h9H2

InChI_3D 1S/C8H13NO5S3/c9-17(13,14)8-4-3-7(15-8)16(11,12)6-2-1-5-10/h3-4,10H,1-2,5-6H2,(H2,9,13,14)

AuxInfo 1/1/N:5,6,1,2,7,8,3,4,9,14,10,11,12,13,15,16,17/E:(11,12)(13,14)/F:m/E:m/CRV:16.6,17.6/rA:30nCCCCCCCCNOOOOOSSSHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;s6;;;;;;s7;s3s4;s3s8d10d11;s4s9d12d13;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.1112,2.1863,0;-3.1601,1.8777,0;-5.0624,2.4949,0;-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;-6.0136,2.8036,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-5.2167,2.0193,0;-4.9081,2.9705,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.3209,2.0561,0;3.5874,1.2321,0;-6.385,2.4688,0;

Duplicates CHEMBL104621

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104621.sdf

Formula	C₈H₁₃NO₅S₃
MW	299.37
InChIKey	WJGJBTRPKNBZBW-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	2.8036
PSA	159.53
MR	63.9902
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.56236
PM7_Total_Energy_ev	-3350.37281
PM7_Electronic_Energy_ev	-19491.62067
PM7_Dipole_Debye	4.25291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	-1.551
PM7_COSMO_Area_square_ang	287.85
PM7_COSMO_Volue_cubic_ang	308.45
PM7_Electron_Affinity_ev	1.551
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-5.6395
PM7_Electronigativity_ev	5.6395
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	3.8894411458970284
OPENEYE_Name	5-(4-hydroxybutylsulfonyl)thiophene-2-sulfonamide
SMILES	c1cc(sc1S(=O)(=O)CCCCO)S(=O)(=O)N
Canonical_SMILES	OCCCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N
InChI	1/C8H13NO5S3/c9-17(13,14)8-4-3-7(15-8)16(11,12)6-2-1-5-10/h3-4,10H,1-2,5-6H2,(H2,9,13,14)/f/h9H2
InChI_3D	1S/C8H13NO5S3/c9-17(13,14)8-4-3-7(15-8)16(11,12)6-2-1-5-10/h3-4,10H,1-2,5-6H2,(H2,9,13,14)
AuxInfo	1/1/N:5,6,1,2,7,8,3,4,9,14,10,11,12,13,15,16,17/E:(11,12)(13,14)/F:m/E:m/CRV:16.6,17.6/rA:30nCCCCCCCCNOOOOOSSSHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;s6;;;;;;s7;s3s4;s3s8d10d11;s4s9d12d13;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.1112,2.1863,0;-3.1601,1.8777,0;-5.0624,2.4949,0;-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;-6.0136,2.8036,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-5.2167,2.0193,0;-4.9081,2.9705,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.3209,2.0561,0;3.5874,1.2321,0;-6.385,2.4688,0;
Duplicates	CHEMBL104621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104621.sdf