CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103255_p7 (3357)

Formula C₁₅H₂₅N₂O₆S₂

MW 393.49

InChIKey QPHBYATYQZEDRC-KGYZYAGENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.6171

PSA 142.05

MR 95.9161

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.07619

PM7_Total_Energy_ev -4667.70952

PM7_Electronic_Energy_ev -34750.19821

PM7_Dipole_Debye 12.7818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.01

PM7_LUMO_Energy_ev -4.26

PM7_COSMO_Area_square_ang 417.75

PM7_COSMO_Volue_cubic_ang 452.57

PM7_Electron_Affinity_ev 4.26

PM7_Ionization_Energy_ev 12.01

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -8.135

PM7_Electronigativity_ev 8.135

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 8.539125806451613

OPENEYE_Name (~{R})-2-(2-methoxyethoxy)ethyl-(2-methoxyethyl)-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium

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

Canonical_SMILES COCCOCC[N@H+](Cc1cc2c(s1)oc(c2)S(=O)(=O)N)CCOC

InChI 1/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)/p+1/fC15H25N2O6S2/h17H,16H2/q+1

InChI_3D 1S/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)/p+1

AuxInfo 1/1/N:7,8,10,11,12,13,14,15,1,2,9,3,4,6,5,16,17,18,19,21,22,23,20,24,25/E:(18,19)/F:m/E:m/CRV:25.6/rA:50cCCCCCCCCCCCCCCCNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s4;;;s10;s11;;s14;;s9s10s11;;;s5s6;s7s12;s8s14;s13s15;s4s5;s6s16d18d19;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;2.6153,4.8006,0;2.5602,-6.1992,0;1.5953,.8057,0;2.6003,1.8007,0;2.5903,-.1993,0;2.6053,2.8007,0;2.5853,-1.1993,0;2.5703,-4.1992,0;2.5753,-3.1993,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;2.6103,3.8007,0;2.5652,-5.1992,0;2.5803,-2.1993,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;2.1153,4.8031,0;3.1153,4.7981,0;2.6178,5.3006,0;3.0602,-6.2017,0;2.0602,-6.1967,0;2.5577,-6.6992,0;1.5978,1.3057,0;1.5928,.3057,0;3.1003,1.7982,0;2.1003,1.8032,0;2.0903,-.1968,0;3.0903,-.2018,0;2.1053,2.8032,0;3.1053,2.7982,0;3.0853,-1.2018,0;2.0853,-1.1968,0;3.0702,-4.2017,0;2.0703,-4.1967,0;2.0753,-3.1968,0;3.0752,-3.2018,0;-4.7395,1.266,0;-4.7434,.4,0;3.0953,.7982,0;

Duplicates CHEMBL103255_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p7.sdf

Formula	C₁₅H₂₅N₂O₆S₂
MW	393.49
InChIKey	QPHBYATYQZEDRC-KGYZYAGENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.6171
PSA	142.05
MR	95.9161
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.07619
PM7_Total_Energy_ev	-4667.70952
PM7_Electronic_Energy_ev	-34750.19821
PM7_Dipole_Debye	12.7818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.01
PM7_LUMO_Energy_ev	-4.26
PM7_COSMO_Area_square_ang	417.75
PM7_COSMO_Volue_cubic_ang	452.57
PM7_Electron_Affinity_ev	4.26
PM7_Ionization_Energy_ev	12.01
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-8.135
PM7_Electronigativity_ev	8.135
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	8.539125806451613
OPENEYE_Name	(~{R})-2-(2-methoxyethoxy)ethyl-(2-methoxyethyl)-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium
SMILES	c1c2cc(oc2sc1C[NH+](CCOC)CCOCCOC)S(=O)(=O)N
Canonical_SMILES	COCCOCC[N@H+](Cc1cc2c(s1)oc(c2)S(=O)(=O)N)CCOC
InChI	1/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)/p+1/fC15H25N2O6S2/h17H,16H2/q+1
InChI_3D	1S/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)/p+1
AuxInfo	1/1/N:7,8,10,11,12,13,14,15,1,2,9,3,4,6,5,16,17,18,19,21,22,23,20,24,25/E:(18,19)/F:m/E:m/CRV:25.6/rA:50cCCCCCCCCCCCCCCCNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s4;;;s10;s11;;s14;;s9s10s11;;;s5s6;s7s12;s8s14;s13s15;s4s5;s6s16d18d19;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;2.6153,4.8006,0;2.5602,-6.1992,0;1.5953,.8057,0;2.6003,1.8007,0;2.5903,-.1993,0;2.6053,2.8007,0;2.5853,-1.1993,0;2.5703,-4.1992,0;2.5753,-3.1993,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;2.6103,3.8007,0;2.5652,-5.1992,0;2.5803,-2.1993,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;2.1153,4.8031,0;3.1153,4.7981,0;2.6178,5.3006,0;3.0602,-6.2017,0;2.0602,-6.1967,0;2.5577,-6.6992,0;1.5978,1.3057,0;1.5928,.3057,0;3.1003,1.7982,0;2.1003,1.8032,0;2.0903,-.1968,0;3.0903,-.2018,0;2.1053,2.8032,0;3.1053,2.7982,0;3.0853,-1.2018,0;2.0853,-1.1968,0;3.0702,-4.2017,0;2.0703,-4.1967,0;2.0753,-3.1968,0;3.0752,-3.2018,0;-4.7395,1.266,0;-4.7434,.4,0;3.0953,.7982,0;
Duplicates	CHEMBL103255_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p7.sdf