CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101792_p0 (1926)

Formula C₁₃H₂₀N₂O₅S₂

MW 348.43

InChIKey SKURXRXOSRKSPF-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 3.4564

PSA 140.41

MR 83.8651

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.59244

PM7_Total_Energy_ev -4066.19018

PM7_Electronic_Energy_ev -26277.76086

PM7_Dipole_Debye 6.18593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 375.61

PM7_COSMO_Volue_cubic_ang 389.31

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.917502297460701

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

SMILES c1c2cc(oc2sc1CNCCCOCCOC)S(=O)(=O)N

Canonical_SMILES COCCOCCCNCc1cc2c(s1)oc(c2)S(=O)(=O)N

InChI 1/C13H20N2O5S2/c1-18-5-6-19-4-2-3-15-9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8,15H,2-6,9H2,1H3,(H2,14,16,17)/f/h14H2

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

AuxInfo 1/1/N:7,9,10,11,12,13,1,2,8,3,4,6,5,14,15,16,17,19,20,18,21,22/E:(16,17)/F:m/E:m/CRV:22.6/rA:42nCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;;s9;s9;;s12;;s8s10;;;s5s6;s7s12;s11s13;s4s5;s6s14d16d17;s1;s2;s7;s7;s7;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;6.5606,-6.1474,0;1.5953,.8057,0;3.5866,-.9363,0;3.0909,-.0678,0;4.0823,-1.8049,0;5.5692,-4.4104,0;5.0736,-3.5419,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;6.0649,-5.2789,0;4.5779,-2.6734,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;6.1263,-6.3953,0;6.9948,-5.8996,0;6.8084,-6.5817,0;1.5928,.3057,0;1.5978,1.3057,0;3.1523,-1.1842,0;4.0209,-.6885,0;3.5252,.18,0;2.6567,-.3157,0;3.648,-2.0527,0;4.5165,-1.557,0;5.135,-4.6582,0;6.0035,-4.1626,0;5.5078,-3.2941,0;4.6393,-3.7897,0;-4.7395,1.266,0;-4.7434,.4,0;2.8474,1.2324,0;

Duplicates CHEMBL101792_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p0.sdf

Formula	C₁₃H₂₀N₂O₅S₂
MW	348.43
InChIKey	SKURXRXOSRKSPF-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	3.4564
PSA	140.41
MR	83.8651
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.59244
PM7_Total_Energy_ev	-4066.19018
PM7_Electronic_Energy_ev	-26277.76086
PM7_Dipole_Debye	6.18593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	375.61
PM7_COSMO_Volue_cubic_ang	389.31
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.917502297460701
OPENEYE_Name	5-[[3-(2-methoxyethoxy)propylamino]methyl]thieno[2,3-b]furan-2-sulfonamide
SMILES	c1c2cc(oc2sc1CNCCCOCCOC)S(=O)(=O)N
Canonical_SMILES	COCCOCCCNCc1cc2c(s1)oc(c2)S(=O)(=O)N
InChI	1/C13H20N2O5S2/c1-18-5-6-19-4-2-3-15-9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8,15H,2-6,9H2,1H3,(H2,14,16,17)/f/h14H2
InChI_3D	1S/C13H20N2O5S2/c1-18-5-6-19-4-2-3-15-9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8,15H,2-6,9H2,1H3,(H2,14,16,17)
AuxInfo	1/1/N:7,9,10,11,12,13,1,2,8,3,4,6,5,14,15,16,17,19,20,18,21,22/E:(16,17)/F:m/E:m/CRV:22.6/rA:42nCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;;s9;s9;;s12;;s8s10;;;s5s6;s7s12;s11s13;s4s5;s6s14d16d17;s1;s2;s7;s7;s7;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;6.5606,-6.1474,0;1.5953,.8057,0;3.5866,-.9363,0;3.0909,-.0678,0;4.0823,-1.8049,0;5.5692,-4.4104,0;5.0736,-3.5419,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;6.0649,-5.2789,0;4.5779,-2.6734,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;6.1263,-6.3953,0;6.9948,-5.8996,0;6.8084,-6.5817,0;1.5928,.3057,0;1.5978,1.3057,0;3.1523,-1.1842,0;4.0209,-.6885,0;3.5252,.18,0;2.6567,-.3157,0;3.648,-2.0527,0;4.5165,-1.557,0;5.135,-4.6582,0;6.0035,-4.1626,0;5.5078,-3.2941,0;4.6393,-3.7897,0;-4.7395,1.266,0;-4.7434,.4,0;2.8474,1.2324,0;
Duplicates	CHEMBL101792_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p0.sdf