CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103621_p7 (3733)

Formula C₉H₁₃N₂O₃S₂

MW 261.33

InChIKey QFENMVVNIJTSNC-GRNNDCAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.0061

PSA 126.53

MR 63.7248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.69733

PM7_Total_Energy_ev -2884.10429

PM7_Electronic_Energy_ev -16950.03292

PM7_Dipole_Debye 19.06508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.189

PM7_LUMO_Energy_ev -4.46

PM7_COSMO_Area_square_ang 270.87

PM7_COSMO_Volue_cubic_ang 279.58

PM7_Electron_Affinity_ev 4.46

PM7_Ionization_Energy_ev 12.189

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -8.3245

PM7_Electronigativity_ev 8.3245

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 8.965881776426446

OPENEYE_Name ethyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium

SMILES c1c2cc(oc2sc1C[NH2+]CC)S(=O)(=O)N

Canonical_SMILES CC[NH2+]Cc1cc2c(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)/p+1/fC9H13N2O3S2/h11H,10H2/q+1

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)/p+1

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:29nCCCCCCCCCNN+OOOSSHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;s7;;s8s9;;;s5s6;s4s5;s6s10d12d13;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;4.5952,.7907,0;1.5953,.8057,0;3.5953,.7957,0;-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;4.5978,1.2907,0;4.5927,.2907,0;5.0952,.7882,0;1.5978,1.3057,0;1.5928,.3057,0;3.5978,1.2957,0;3.5928,.2957,0;-4.7395,1.266,0;-4.7434,.4,0;2.5928,.3007,0;2.5978,1.3007,0;

Duplicates CHEMBL103621_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p7.sdf

Formula	C₉H₁₃N₂O₃S₂
MW	261.33
InChIKey	QFENMVVNIJTSNC-GRNNDCAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.0061
PSA	126.53
MR	63.7248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.69733
PM7_Total_Energy_ev	-2884.10429
PM7_Electronic_Energy_ev	-16950.03292
PM7_Dipole_Debye	19.06508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.189
PM7_LUMO_Energy_ev	-4.46
PM7_COSMO_Area_square_ang	270.87
PM7_COSMO_Volue_cubic_ang	279.58
PM7_Electron_Affinity_ev	4.46
PM7_Ionization_Energy_ev	12.189
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-8.3245
PM7_Electronigativity_ev	8.3245
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	8.965881776426446
OPENEYE_Name	ethyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium
SMILES	c1c2cc(oc2sc1C[NH2+]CC)S(=O)(=O)N
Canonical_SMILES	CC[NH2+]Cc1cc2c(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)/p+1/fC9H13N2O3S2/h11H,10H2/q+1
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)/p+1
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:29nCCCCCCCCCNN+OOOSSHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;s7;;s8s9;;;s5s6;s4s5;s6s10d12d13;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;4.5952,.7907,0;1.5953,.8057,0;3.5953,.7957,0;-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;4.5978,1.2907,0;4.5927,.2907,0;5.0952,.7882,0;1.5978,1.3057,0;1.5928,.3057,0;3.5978,1.2957,0;3.5928,.2957,0;-4.7395,1.266,0;-4.7434,.4,0;2.5928,.3007,0;2.5978,1.3007,0;
Duplicates	CHEMBL103621_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103621_p7.sdf