CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105080_p7 (5278)

Formula C₁₁H₁₅N₂O₄S₂

MW 303.37

InChIKey VZTQPJTYOQZQSD-KVQHYHCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 2.9071

PSA 123.59

MR 76.0241

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.73706

PM7_Total_Energy_ev -3451.57575

PM7_Electronic_Energy_ev -22274.45581

PM7_Dipole_Debye 14.81995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.176

PM7_LUMO_Energy_ev -4.447

PM7_COSMO_Area_square_ang 294.6

PM7_COSMO_Volue_cubic_ang 323.11

PM7_Electron_Affinity_ev 4.447

PM7_Ionization_Energy_ev 12.176

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -8.3115

PM7_Electronigativity_ev 8.3115

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 8.937900407555958

OPENEYE_Name 5-(morpholin-4-ium-4-ylmethyl)thieno[2,3-b]furan-2-sulfonamide

SMILES c1c2cc(oc2sc1C[NH+]3CCOCC3)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1cc2c(o1)sc(c2)C[NH+]1CCOCC1

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)/p+1/fC11H15N2O4S2/h13H,12H2/q+1

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)/p+1

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:34nCCCCCCCCCCCN+NOOOOSSHHHHHHHHHHHHHHH/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;s12;/rC:2.3889,-3.5815,0;3.6147,-5.0428,0;3.2413,-4.115,0;2.6331,-2.6058,0;4.0083,-3.4733,0;4.6124,-4.9745,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;.8675,-.4975,0;5.8958,-6.5085,0;4.4872,-6.3832,0;6.0211,-5.0998,0;4.8557,-4.0044,0;.8675,1.5129,0;3.6363,-2.5367,0;5.2541,-5.7415,0;1.9252,-3.7684,0;3.3492,-5.4665,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;5.7242,-6.9781,0;6.3884,-6.4223,0;.5465,-.8808,0;

Duplicates CHEMBL105080_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p7.sdf

Formula	C₁₁H₁₅N₂O₄S₂
MW	303.37
InChIKey	VZTQPJTYOQZQSD-KVQHYHCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	2.9071
PSA	123.59
MR	76.0241
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.73706
PM7_Total_Energy_ev	-3451.57575
PM7_Electronic_Energy_ev	-22274.45581
PM7_Dipole_Debye	14.81995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.176
PM7_LUMO_Energy_ev	-4.447
PM7_COSMO_Area_square_ang	294.6
PM7_COSMO_Volue_cubic_ang	323.11
PM7_Electron_Affinity_ev	4.447
PM7_Ionization_Energy_ev	12.176
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-8.3115
PM7_Electronigativity_ev	8.3115
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	8.937900407555958
OPENEYE_Name	5-(morpholin-4-ium-4-ylmethyl)thieno[2,3-b]furan-2-sulfonamide
SMILES	c1c2cc(oc2sc1C[NH+]3CCOCC3)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1cc2c(o1)sc(c2)C[NH+]1CCOCC1
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)/p+1/fC11H15N2O4S2/h13H,12H2/q+1
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)/p+1
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:34nCCCCCCCCCCCN+NOOOOSSHHHHHHHHHHHHHHH/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;s12;/rC:2.3889,-3.5815,0;3.6147,-5.0428,0;3.2413,-4.115,0;2.6331,-2.6058,0;4.0083,-3.4733,0;4.6124,-4.9745,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;.8675,-.4975,0;5.8958,-6.5085,0;4.4872,-6.3832,0;6.0211,-5.0998,0;4.8557,-4.0044,0;.8675,1.5129,0;3.6363,-2.5367,0;5.2541,-5.7415,0;1.9252,-3.7684,0;3.3492,-5.4665,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;5.7242,-6.9781,0;6.3884,-6.4223,0;.5465,-.8808,0;
Duplicates	CHEMBL105080_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105080_p7.sdf