CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103143_p0 (3247)

Formula C₁₃H₂₀N₂O₅S₂

MW 348.43

InChIKey HWQCNWBSWWQGFL-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 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 3.0176

PSA 131.62

MR 83.9594

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.72352

PM7_Total_Energy_ev -4065.99271

PM7_Electronic_Energy_ev -28035.53503

PM7_Dipole_Debye 4.17587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 362.66

PM7_COSMO_Volue_cubic_ang 392.24

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 2.7369126513244635

OPENEYE_Name 5-[[bis(2-methoxyethyl)amino]methyl]thieno[2,3-b]furan-2-sulfonamide

SMILES c1c2cc(oc2sc1CN(CCOC)CCOC)S(=O)(=O)N

Canonical_SMILES COCCN(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)/f/h14H2

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)

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:42nCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHH/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;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;4.5779,-2.6734,0;4.6126,4.2547,0;1.5953,.8057,0;3.0909,-.0678,0;3.0996,1.6642,0;3.5866,-.9363,0;3.6039,2.5277,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;4.0823,-1.8049,0;4.1083,3.3912,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;4.1437,-2.9212,0;5.0122,-2.4255,0;4.8257,-3.1076,0;5.0443,4.0026,0;4.1808,4.5069,0;4.8647,4.6865,0;1.5928,.3057,0;1.5978,1.3057,0;3.5252,.18,0;2.6567,-.3157,0;2.6678,1.9164,0;3.5314,1.412,0;3.1523,-1.1842,0;4.0209,-.6885,0;4.0357,2.2756,0;3.1722,2.7799,0;-4.7395,1.266,0;-4.7434,.4,0;

Duplicates CHEMBL103143_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p0.sdf

Formula	C₁₃H₂₀N₂O₅S₂
MW	348.43
InChIKey	HWQCNWBSWWQGFL-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	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	3.0176
PSA	131.62
MR	83.9594
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.72352
PM7_Total_Energy_ev	-4065.99271
PM7_Electronic_Energy_ev	-28035.53503
PM7_Dipole_Debye	4.17587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	362.66
PM7_COSMO_Volue_cubic_ang	392.24
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	2.7369126513244635
OPENEYE_Name	5-[[bis(2-methoxyethyl)amino]methyl]thieno[2,3-b]furan-2-sulfonamide
SMILES	c1c2cc(oc2sc1CN(CCOC)CCOC)S(=O)(=O)N
Canonical_SMILES	COCCN(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)/f/h14H2
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)
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:42nCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHH/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;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;4.5779,-2.6734,0;4.6126,4.2547,0;1.5953,.8057,0;3.0909,-.0678,0;3.0996,1.6642,0;3.5866,-.9363,0;3.6039,2.5277,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;4.0823,-1.8049,0;4.1083,3.3912,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;4.1437,-2.9212,0;5.0122,-2.4255,0;4.8257,-3.1076,0;5.0443,4.0026,0;4.1808,4.5069,0;4.8647,4.6865,0;1.5928,.3057,0;1.5978,1.3057,0;3.5252,.18,0;2.6567,-.3157,0;2.6678,1.9164,0;3.5314,1.412,0;3.1523,-1.1842,0;4.0209,-.6885,0;4.0357,2.2756,0;3.1722,2.7799,0;-4.7395,1.266,0;-4.7434,.4,0;
Duplicates	CHEMBL103143_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103143_p0.sdf