CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105080_p0 (5277)

Formula C₁₁H₁₄N₂O₄S₂

MW 302.36

InChIKey VZTQPJTYOQZQSD-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 2.6929

PSA 122.39

MR 75.0614

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.26287

PM7_Total_Energy_ev -3444.54723

PM7_Electronic_Energy_ev -21881.09706

PM7_Dipole_Debye 3.54291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 294.27

PM7_COSMO_Volue_cubic_ang 320.7

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.7749802765473484

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

SMILES c1c2cc(oc2sc1CN3CCOCC3)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1cc2c(o1)sc(c2)CN1CCOCC1

InChI 1/C11H14N2O4S2/c12-19(14,15)10-6-8-5-9(18-11(8)17-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C11H14N2O4S2/c12-19(14,15)10-6-8-5-9(18-11(8)17-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)

AuxInfo 1/1/N:7,8,9,10,1,2,11,3,4,6,5,13,12,14,15,17,16,18,19/E:(1,2)(3,4)(14,15)/F:m/E:m/CRV:19.6/rA:33nCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s7;s8;s4;s7s8s11;;;;s5s6;s9s10;s4s5;s6s13d14d15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:.0538,-3.0887,0;.0554,-4.9961,0;.3648,-4.045,0;.8675,-2.4975,0;1.3649,-4.0455,0;.8642,-5.5843,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;.8632,-7.5843,0;-.1363,-6.5839,0;1.8637,-6.5848,0;1.6735,-4.9968,0;.8675,1.5129,0;1.681,-3.0886,0;.8637,-6.5843,0;-.4217,-2.9343,0;-.4202,-5.1504,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;.4301,-7.8341,0;1.2961,-7.8345,0;

Duplicates CHEMBL105080_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p0.sdf

Formula	C₁₁H₁₄N₂O₄S₂
MW	302.36
InChIKey	VZTQPJTYOQZQSD-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	2.6929
PSA	122.39
MR	75.0614
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.26287
PM7_Total_Energy_ev	-3444.54723
PM7_Electronic_Energy_ev	-21881.09706
PM7_Dipole_Debye	3.54291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	294.27
PM7_COSMO_Volue_cubic_ang	320.7
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.7749802765473484
OPENEYE_Name	5-(morpholinomethyl)thieno[2,3-b]furan-2-sulfonamide
SMILES	c1c2cc(oc2sc1CN3CCOCC3)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1cc2c(o1)sc(c2)CN1CCOCC1
InChI	1/C11H14N2O4S2/c12-19(14,15)10-6-8-5-9(18-11(8)17-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C11H14N2O4S2/c12-19(14,15)10-6-8-5-9(18-11(8)17-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
AuxInfo	1/1/N:7,8,9,10,1,2,11,3,4,6,5,13,12,14,15,17,16,18,19/E:(1,2)(3,4)(14,15)/F:m/E:m/CRV:19.6/rA:33nCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s7;s8;s4;s7s8s11;;;;s5s6;s9s10;s4s5;s6s13d14d15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:.0538,-3.0887,0;.0554,-4.9961,0;.3648,-4.045,0;.8675,-2.4975,0;1.3649,-4.0455,0;.8642,-5.5843,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;.8632,-7.5843,0;-.1363,-6.5839,0;1.8637,-6.5848,0;1.6735,-4.9968,0;.8675,1.5129,0;1.681,-3.0886,0;.8637,-6.5843,0;-.4217,-2.9343,0;-.4202,-5.1504,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;.4301,-7.8341,0;1.2961,-7.8345,0;
Duplicates	CHEMBL105080_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p0.sdf