CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103143_p7 (3248)

Formula C₁₃H₂₁N₂O₅S₂

MW 349.44

InChIKey HWQCNWBSWWQGFL-AJECSYBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.6005

PSA 132.82

MR 85.2171

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.09275

PM7_Total_Energy_ev -4073.02673

PM7_Electronic_Energy_ev -28479.88569

PM7_Dipole_Debye 12.98956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.108

PM7_LUMO_Energy_ev -4.364

PM7_COSMO_Area_square_ang 364.36

PM7_COSMO_Volue_cubic_ang 396.49

PM7_Electron_Affinity_ev 4.364

PM7_Ionization_Energy_ev 12.108

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -8.236

PM7_Electronigativity_ev 8.236

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 8.75925826446281

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

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

Canonical_SMILES COCC[NH+](Cc1cc2c(s1)oc(c2)S(=O)(=O)N)CCOC

InChI 1/C13H20N2O5S2/c1-18-5-3-15(4-6-19-2)9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)/p+1/fC13H21N2O5S2/h15H,14H2/q+1

InChI_3D 1S/C13H20N2O5S2/c1-18-5-3-15(4-6-19-2)9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)/p+1

AuxInfo 1/1/N:7,8,10,11,12,13,1,2,9,3,4,6,5,14,15,16,17,19,20,18,21,22/E:(1,2)(3,4)(5,6)(16,17)(18,19)/F:m/E:m/CRV:22.6/rA:43nCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s4;;;s10;s11;;s9s10s11;;;s5s6;s7s12;s8s13;s4s5;s6s14d16d17;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;2.5753,-3.1993,0;2.6153,4.8006,0;1.5953,.8057,0;2.5903,-.1993,0;2.6003,1.8007,0;2.5853,-1.1993,0;2.6053,2.8007,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;2.5803,-2.1993,0;2.6103,3.8007,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;2.0753,-3.1968,0;3.0753,-3.2018,0;2.5728,-3.6993,0;2.1153,4.8031,0;3.1153,4.7981,0;2.6178,5.3006,0;1.5928,.3057,0;1.5978,1.3057,0;3.0903,-.2018,0;2.0903,-.1968,0;2.1003,1.8032,0;3.1003,1.7982,0;3.0853,-1.2018,0;2.0853,-1.1968,0;2.1053,2.8032,0;3.1053,2.7982,0;-4.7395,1.266,0;-4.7434,.4,0;3.0953,.7982,0;

Duplicates CHEMBL103143_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p7.sdf

Formula	C₁₃H₂₁N₂O₅S₂
MW	349.44
InChIKey	HWQCNWBSWWQGFL-AJECSYBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.6005
PSA	132.82
MR	85.2171
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.09275
PM7_Total_Energy_ev	-4073.02673
PM7_Electronic_Energy_ev	-28479.88569
PM7_Dipole_Debye	12.98956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.108
PM7_LUMO_Energy_ev	-4.364
PM7_COSMO_Area_square_ang	364.36
PM7_COSMO_Volue_cubic_ang	396.49
PM7_Electron_Affinity_ev	4.364
PM7_Ionization_Energy_ev	12.108
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-8.236
PM7_Electronigativity_ev	8.236
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	8.75925826446281
OPENEYE_Name	bis(2-methoxyethyl)-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium
SMILES	c1c2cc(oc2sc1C[NH+](CCOC)CCOC)S(=O)(=O)N
Canonical_SMILES	COCC[NH+](Cc1cc2c(s1)oc(c2)S(=O)(=O)N)CCOC
InChI	1/C13H20N2O5S2/c1-18-5-3-15(4-6-19-2)9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)/p+1/fC13H21N2O5S2/h15H,14H2/q+1
InChI_3D	1S/C13H20N2O5S2/c1-18-5-3-15(4-6-19-2)9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)/p+1
AuxInfo	1/1/N:7,8,10,11,12,13,1,2,9,3,4,6,5,14,15,16,17,19,20,18,21,22/E:(1,2)(3,4)(5,6)(16,17)(18,19)/F:m/E:m/CRV:22.6/rA:43nCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s4;;;s10;s11;;s9s10s11;;;s5s6;s7s12;s8s13;s4s5;s6s14d16d17;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;2.5753,-3.1993,0;2.6153,4.8006,0;1.5953,.8057,0;2.5903,-.1993,0;2.6003,1.8007,0;2.5853,-1.1993,0;2.6053,2.8007,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;2.5803,-2.1993,0;2.6103,3.8007,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;2.0753,-3.1968,0;3.0753,-3.2018,0;2.5728,-3.6993,0;2.1153,4.8031,0;3.1153,4.7981,0;2.6178,5.3006,0;1.5928,.3057,0;1.5978,1.3057,0;3.0903,-.2018,0;2.0903,-.1968,0;2.1003,1.8032,0;3.1003,1.7982,0;3.0853,-1.2018,0;2.0853,-1.1968,0;2.1053,2.8032,0;3.1053,2.7982,0;-4.7395,1.266,0;-4.7434,.4,0;3.0953,.7982,0;
Duplicates	CHEMBL103143_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p7.sdf