CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103621_p0 (3732)

Formula C₉H₁₂N₂O₃S₂

MW 260.33

InChIKey QFENMVVNIJTSNC-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 4

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 1.22

logP 3.4232

PSA 121.95

MR 62.4671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.71163

PM7_Total_Energy_ev -2877.0023

PM7_Electronic_Energy_ev -16626.96846

PM7_Dipole_Debye 3.77295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 269.49

PM7_COSMO_Volue_cubic_ang 277.24

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 2.767615719083603

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

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

Canonical_SMILES CCNCc1cc2c(s1)oc(c2)S(=O)(=O)N

InChI 1/C9H12N2O3S2/c1-2-11-5-7-3-6-4-8(16(10,12)13)14-9(6)15-7/h3-4,11H,2,5H2,1H3,(H2,10,12,13)/f/h10H2

InChI_3D 1S/C9H12N2O3S2/c1-2-11-5-7-3-6-4-8(16(10,12)13)14-9(6)15-7/h3-4,11H,2,5H2,1H3,(H2,10,12,13)

AuxInfo 1/1/N:7,9,1,2,8,3,4,6,5,10,11,12,13,14,15,16/E:(12,13)/F:m/E:m/CRV:16.6/rA:28nCCCCCCCCCNNOOOSSHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;s7;;s8s9;;;s5s6;s4s5;s6s10d12d13;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;3.5866,-.9363,0;1.5953,.8057,0;3.0909,-.0678,0;-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;3.1523,-1.1842,0;4.0209,-.6885,0;3.8344,-1.3706,0;1.5928,.3057,0;1.5978,1.3057,0;3.5252,.18,0;2.6567,-.3157,0;-4.7395,1.266,0;-4.7434,.4,0;2.8474,1.2324,0;

Duplicates CHEMBL103621_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p0.sdf

Formula	C₉H₁₂N₂O₃S₂
MW	260.33
InChIKey	QFENMVVNIJTSNC-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	4
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	1.22
logP	3.4232
PSA	121.95
MR	62.4671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.71163
PM7_Total_Energy_ev	-2877.0023
PM7_Electronic_Energy_ev	-16626.96846
PM7_Dipole_Debye	3.77295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	269.49
PM7_COSMO_Volue_cubic_ang	277.24
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	2.767615719083603
OPENEYE_Name	5-(ethylaminomethyl)thieno[2,3-b]furan-2-sulfonamide
SMILES	c1c2cc(oc2sc1CNCC)S(=O)(=O)N
Canonical_SMILES	CCNCc1cc2c(s1)oc(c2)S(=O)(=O)N
InChI	1/C9H12N2O3S2/c1-2-11-5-7-3-6-4-8(16(10,12)13)14-9(6)15-7/h3-4,11H,2,5H2,1H3,(H2,10,12,13)/f/h10H2
InChI_3D	1S/C9H12N2O3S2/c1-2-11-5-7-3-6-4-8(16(10,12)13)14-9(6)15-7/h3-4,11H,2,5H2,1H3,(H2,10,12,13)
AuxInfo	1/1/N:7,9,1,2,8,3,4,6,5,10,11,12,13,14,15,16/E:(12,13)/F:m/E:m/CRV:16.6/rA:28nCCCCCCCCCNNOOOSSHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;s7;;s8s9;;;s5s6;s4s5;s6s10d12d13;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;3.5866,-.9363,0;1.5953,.8057,0;3.0909,-.0678,0;-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;3.1523,-1.1842,0;4.0209,-.6885,0;3.8344,-1.3706,0;1.5928,.3057,0;1.5978,1.3057,0;3.5252,.18,0;2.6567,-.3157,0;-4.7395,1.266,0;-4.7434,.4,0;2.8474,1.2324,0;
Duplicates	CHEMBL103621_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p0.sdf