CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105713_p0 (5926)

Formula C₁₁H₁₆N₂O₃S₂

MW 288.38

InChIKey BAIISSWGEDKHNE-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 4.0593

PSA 121.95

MR 72.0811

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.16526

PM7_Total_Energy_ev -3176.92968

PM7_Electronic_Energy_ev -19857.07434

PM7_Dipole_Debye 3.81813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 306.39

PM7_COSMO_Volue_cubic_ang 324.66

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.760950347805229

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

SMILES c1c2cc(oc2sc1CNCC(C)C)S(=O)(=O)N

Canonical_SMILES CC(CNCc1cc2c(s1)oc(c2)S(=O)(=O)N)C

InChI 1/C11H16N2O3S2/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)16-11(8)17-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C11H16N2O3S2/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)16-11(8)17-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)

AuxInfo 1/1/N:7,8,1,2,10,9,11,3,4,6,5,12,13,14,15,16,17,18/E:(1,2)(14,15)/F:m/E:m/CRV:18.6/rA:34nCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s4;;s7s8s10;;s9s10;;;s5s6;s4s5;s6s12d14d15;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;2.7181,-1.432,0;4.0823,-1.8049,0;1.5953,.8057,0;3.0909,-.0678,0;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;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;2.4702,-.9977,0;2.9659,-1.8663,0;2.2838,-1.6798,0;3.648,-2.0527,0;4.3301,-2.2391,0;4.5165,-1.557,0;1.5928,.3057,0;1.5978,1.3057,0;3.5252,.18,0;2.6567,-.3157,0;4.0209,-.6885,0;-4.7395,1.266,0;-4.7434,.4,0;2.8474,1.2324,0;

Duplicates CHEMBL105713_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p0.sdf

Formula	C₁₁H₁₆N₂O₃S₂
MW	288.38
InChIKey	BAIISSWGEDKHNE-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	4.0593
PSA	121.95
MR	72.0811
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.16526
PM7_Total_Energy_ev	-3176.92968
PM7_Electronic_Energy_ev	-19857.07434
PM7_Dipole_Debye	3.81813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	306.39
PM7_COSMO_Volue_cubic_ang	324.66
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.760950347805229
OPENEYE_Name	5-[(isobutylamino)methyl]thieno[2,3-b]furan-2-sulfonamide
SMILES	c1c2cc(oc2sc1CNCC(C)C)S(=O)(=O)N
Canonical_SMILES	CC(CNCc1cc2c(s1)oc(c2)S(=O)(=O)N)C
InChI	1/C11H16N2O3S2/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)16-11(8)17-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C11H16N2O3S2/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)16-11(8)17-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)
AuxInfo	1/1/N:7,8,1,2,10,9,11,3,4,6,5,12,13,14,15,16,17,18/E:(1,2)(14,15)/F:m/E:m/CRV:18.6/rA:34nCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s4;;s7s8s10;;s9s10;;;s5s6;s4s5;s6s12d14d15;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;2.7181,-1.432,0;4.0823,-1.8049,0;1.5953,.8057,0;3.0909,-.0678,0;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;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;2.4702,-.9977,0;2.9659,-1.8663,0;2.2838,-1.6798,0;3.648,-2.0527,0;4.3301,-2.2391,0;4.5165,-1.557,0;1.5928,.3057,0;1.5978,1.3057,0;3.5252,.18,0;2.6567,-.3157,0;4.0209,-.6885,0;-4.7395,1.266,0;-4.7434,.4,0;2.8474,1.2324,0;
Duplicates	CHEMBL105713_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p0.sdf