CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104463 (4640)

Formula C₆H₉NO₅S₃

MW 271.32

InChIKey CFJATKCZBIERBL-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

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 -0.56

logP 2.0234

PSA 159.53

MR 54.3762

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.87744

PM7_Total_Energy_ev -3050.51183

PM7_Electronic_Energy_ev -16490.61382

PM7_Dipole_Debye 6.10611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -1.451

PM7_COSMO_Area_square_ang 246.12

PM7_COSMO_Volue_cubic_ang 262.52

PM7_Electron_Affinity_ev 1.451

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -5.543

PM7_Electronigativity_ev 5.543

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 3.7542581867057674

OPENEYE_Name 5-(2-hydroxyethylsulfonyl)thiophene-2-sulfonamide

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

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

InChI 1/C6H9NO5S3/c7-15(11,12)6-2-1-5(13-6)14(9,10)4-3-8/h1-2,8H,3-4H2,(H2,7,11,12)/f/h7H2

InChI_3D 1S/C6H9NO5S3/c7-15(11,12)6-2-1-5(13-6)14(9,10)4-3-8/h1-2,8H,3-4H2,(H2,7,11,12)

AuxInfo 1/1/N:1,2,5,6,3,4,7,12,8,9,10,11,13,14,15/E:(9,10)(11,12)/F:m/E:m/CRV:14.6,15.6/rA:24nCCCCCCNOOOOOSSSHHHHHHHHH/rB:s1;d1;d2;;s5;;;;;;s5;s3s4;s3s6d8d9;s4s7d10d11;s1;s2;s5;s5;s6;s6;s7;s7;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;-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;-4.1112,2.1863,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.3209,2.0561,0;3.5874,1.2321,0;-4.4827,1.8516,0;

Duplicates CHEMBL104463

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104463.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104463.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104463.sdf

Formula	C₆H₉NO₅S₃
MW	271.32
InChIKey	CFJATKCZBIERBL-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
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	-0.56
logP	2.0234
PSA	159.53
MR	54.3762
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.87744
PM7_Total_Energy_ev	-3050.51183
PM7_Electronic_Energy_ev	-16490.61382
PM7_Dipole_Debye	6.10611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-1.451
PM7_COSMO_Area_square_ang	246.12
PM7_COSMO_Volue_cubic_ang	262.52
PM7_Electron_Affinity_ev	1.451
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-5.543
PM7_Electronigativity_ev	5.543
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	3.7542581867057674
OPENEYE_Name	5-(2-hydroxyethylsulfonyl)thiophene-2-sulfonamide
SMILES	c1cc(sc1S(=O)(=O)CCO)S(=O)(=O)N
Canonical_SMILES	OCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N
InChI	1/C6H9NO5S3/c7-15(11,12)6-2-1-5(13-6)14(9,10)4-3-8/h1-2,8H,3-4H2,(H2,7,11,12)/f/h7H2
InChI_3D	1S/C6H9NO5S3/c7-15(11,12)6-2-1-5(13-6)14(9,10)4-3-8/h1-2,8H,3-4H2,(H2,7,11,12)
AuxInfo	1/1/N:1,2,5,6,3,4,7,12,8,9,10,11,13,14,15/E:(9,10)(11,12)/F:m/E:m/CRV:14.6,15.6/rA:24nCCCCCCNOOOOOSSSHHHHHHHHH/rB:s1;d1;d2;;s5;;;;;;s5;s3s4;s3s6d8d9;s4s7d10d11;s1;s2;s5;s5;s6;s6;s7;s7;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;-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;-4.1112,2.1863,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.3209,2.0561,0;3.5874,1.2321,0;-4.4827,1.8516,0;
Duplicates	CHEMBL104463
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104463.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104463.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104463.sdf