CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103271_p0 (3373)

Formula C₁₁H₁₆N₂O₄S₂

MW 304.38

InChIKey ZRQOUZWNXZFZQK-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 3.4398

PSA 131.18

MR 73.1661

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.71679

PM7_Total_Energy_ev -3471.68655

PM7_Electronic_Energy_ev -21291.08868

PM7_Dipole_Debye 2.63143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 323.46

PM7_COSMO_Volue_cubic_ang 333.92

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.8110906118776247

OPENEYE_Name 5-[(2-ethoxyethylamino)methyl]thieno[2,3-b]furan-2-sulfonamide

SMILES c1c2cc(oc2sc1CNCCOCC)S(=O)(=O)N

Canonical_SMILES CCOCCNCc1cc2c(s1)oc(c2)S(=O)(=O)N

InChI 1/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)

AuxInfo 1/1/N:7,10,9,11,1,2,8,3,4,6,5,12,13,14,15,17,16,18,19/E:(14,15)/F:m/E:m/CRV:19.6/rA:35nCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;;s7;s9;;s8s9;;;s5s6;s10s11;s4s5;s6s12d14d15;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;5.0736,-3.5419,0;1.5953,.8057,0;3.0909,-.0678,0;4.5779,-2.6734,0;3.5866,-.9363,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;4.0823,-1.8049,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;5.5078,-3.2941,0;4.6393,-3.7897,0;5.3214,-3.9762,0;1.5928,.3057,0;1.5978,1.3057,0;3.5252,.18,0;2.6567,-.3157,0;4.1437,-2.9212,0;5.0122,-2.4255,0;4.0209,-.6885,0;3.1523,-1.1842,0;-4.7395,1.266,0;-4.7434,.4,0;2.8474,1.2324,0;

Duplicates CHEMBL103271_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103271_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103271_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103271_p0.sdf

Formula	C₁₁H₁₆N₂O₄S₂
MW	304.38
InChIKey	ZRQOUZWNXZFZQK-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	3.4398
PSA	131.18
MR	73.1661
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.71679
PM7_Total_Energy_ev	-3471.68655
PM7_Electronic_Energy_ev	-21291.08868
PM7_Dipole_Debye	2.63143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	323.46
PM7_COSMO_Volue_cubic_ang	333.92
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.8110906118776247
OPENEYE_Name	5-[(2-ethoxyethylamino)methyl]thieno[2,3-b]furan-2-sulfonamide
SMILES	c1c2cc(oc2sc1CNCCOCC)S(=O)(=O)N
Canonical_SMILES	CCOCCNCc1cc2c(s1)oc(c2)S(=O)(=O)N
InChI	1/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)
AuxInfo	1/1/N:7,10,9,11,1,2,8,3,4,6,5,12,13,14,15,17,16,18,19/E:(14,15)/F:m/E:m/CRV:19.6/rA:35nCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;;s7;s9;;s8s9;;;s5s6;s10s11;s4s5;s6s12d14d15;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;5.0736,-3.5419,0;1.5953,.8057,0;3.0909,-.0678,0;4.5779,-2.6734,0;3.5866,-.9363,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;4.0823,-1.8049,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;5.5078,-3.2941,0;4.6393,-3.7897,0;5.3214,-3.9762,0;1.5928,.3057,0;1.5978,1.3057,0;3.5252,.18,0;2.6567,-.3157,0;4.1437,-2.9212,0;5.0122,-2.4255,0;4.0209,-.6885,0;3.1523,-1.1842,0;-4.7395,1.266,0;-4.7434,.4,0;2.8474,1.2324,0;
Duplicates	CHEMBL103271_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103271_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103271_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103271_p0.sdf