CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101792_p7 (1927)

Formula C₁₃H₂₁N₂O₅S₂

MW 349.44

InChIKey SKURXRXOSRKSPF-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 10

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.0393

PSA 144.99

MR 85.1228

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.24475

PM7_Total_Energy_ev -4073.35738

PM7_Electronic_Energy_ev -26739.82955

PM7_Dipole_Debye 11.1115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.845

PM7_LUMO_Energy_ev -4.384

PM7_COSMO_Area_square_ang 376.94

PM7_COSMO_Volue_cubic_ang 392.24

PM7_Electron_Affinity_ev 4.384

PM7_Ionization_Energy_ev 11.845

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -8.1145

PM7_Electronigativity_ev 8.1145

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 8.825239277576733

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

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

Canonical_SMILES COCCOCCC[NH2+]Cc1cc2c(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)/p+1/fC13H21N2O5S2/h15H,14H2/q+1

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)/p+1

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:43nCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;4.6253,6.7906,0;1.5953,.8057,0;4.5952,.7907,0;3.5953,.7957,0;4.6003,1.7907,0;4.6153,4.7906,0;4.6103,3.7906,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;4.6203,5.7906,0;4.6053,2.7907,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;4.1253,6.7931,0;5.1253,6.7881,0;4.6278,7.2906,0;1.5978,1.3057,0;1.5928,.3057,0;5.0952,.7882,0;4.5927,.2907,0;3.5928,.2957,0;3.5978,1.2957,0;4.1003,1.7932,0;5.1002,1.7882,0;4.1153,4.7931,0;5.1153,4.7881,0;5.1103,3.7881,0;4.1103,3.7931,0;-4.7395,1.266,0;-4.7434,.4,0;2.5978,1.3007,0;2.5928,.3007,0;

Duplicates CHEMBL101792_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p7.sdf

Formula	C₁₃H₂₁N₂O₅S₂
MW	349.44
InChIKey	SKURXRXOSRKSPF-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	10
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.0393
PSA	144.99
MR	85.1228
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.24475
PM7_Total_Energy_ev	-4073.35738
PM7_Electronic_Energy_ev	-26739.82955
PM7_Dipole_Debye	11.1115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.845
PM7_LUMO_Energy_ev	-4.384
PM7_COSMO_Area_square_ang	376.94
PM7_COSMO_Volue_cubic_ang	392.24
PM7_Electron_Affinity_ev	4.384
PM7_Ionization_Energy_ev	11.845
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-8.1145
PM7_Electronigativity_ev	8.1145
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	8.825239277576733
OPENEYE_Name	3-(2-methoxyethoxy)propyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium
SMILES	c1c2cc(oc2sc1C[NH2+]CCCOCCOC)S(=O)(=O)N
Canonical_SMILES	COCCOCCC[NH2+]Cc1cc2c(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)/p+1/fC13H21N2O5S2/h15H,14H2/q+1
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)/p+1
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:43nCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;4.6253,6.7906,0;1.5953,.8057,0;4.5952,.7907,0;3.5953,.7957,0;4.6003,1.7907,0;4.6153,4.7906,0;4.6103,3.7906,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;4.6203,5.7906,0;4.6053,2.7907,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;4.1253,6.7931,0;5.1253,6.7881,0;4.6278,7.2906,0;1.5978,1.3057,0;1.5928,.3057,0;5.0952,.7882,0;4.5927,.2907,0;3.5928,.2957,0;3.5978,1.2957,0;4.1003,1.7932,0;5.1002,1.7882,0;4.1153,4.7931,0;5.1153,4.7881,0;5.1103,3.7881,0;4.1103,3.7931,0;-4.7395,1.266,0;-4.7434,.4,0;2.5978,1.3007,0;2.5928,.3007,0;
Duplicates	CHEMBL101792_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101792_p7.sdf