CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105713_p7 (5927)

Formula C₁₁H₁₇N₂O₃S₂

MW 289.39

InChIKey BAIISSWGEDKHNE-INYPSKLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.6422

PSA 126.53

MR 73.3388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.24152

PM7_Total_Energy_ev -3184.1154

PM7_Electronic_Energy_ev -20227.57984

PM7_Dipole_Debye 16.33858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.144

PM7_LUMO_Energy_ev -4.387

PM7_COSMO_Area_square_ang 306.16

PM7_COSMO_Volue_cubic_ang 325.7

PM7_Electron_Affinity_ev 4.387

PM7_Ionization_Energy_ev 12.144

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -8.2655

PM7_Electronigativity_ev 8.2655

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 8.807334053113317

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

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

Canonical_SMILES CC(C[NH2+]Cc1cc2c(s1)oc(c2)S(=O)(=O)N)C

InChI 1/C11H16N2O3S2/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)16-11(8)17-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)/p+1/fC11H17N2O3S2/h13H,12H2/q+1

InChI_3D 1S/C11H16N2O3S2/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)16-11(8)17-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)/p+1

AuxInfo 1/1/N:7,8,1,2,10,9,11,3,4,6,5,12,13,14,15,16,17,18/E:(1,2)(14,15)/F:m/E:m/CRV:18.6/rA:35nCCCCCCCCCCCNN+OOOSSHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s4;;s7s8s10;;s9s10;;;s5s6;s4s5;s6s12d14d15;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;4.6003,1.7907,0;5.5952,.7857,0;1.5953,.8057,0;3.5953,.7957,0;4.5952,.7907,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;4.1003,1.7932,0;5.1002,1.7882,0;4.6028,2.2907,0;5.5977,1.2857,0;5.5927,.2857,0;6.0952,.7832,0;1.5978,1.3057,0;1.5928,.3057,0;3.5928,.2957,0;3.5978,1.2957,0;4.5927,.2907,0;-4.7395,1.266,0;-4.7434,.4,0;2.5978,1.3007,0;2.5928,.3007,0;

Duplicates CHEMBL105713_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p7.sdf

Formula	C₁₁H₁₇N₂O₃S₂
MW	289.39
InChIKey	BAIISSWGEDKHNE-INYPSKLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.6422
PSA	126.53
MR	73.3388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.24152
PM7_Total_Energy_ev	-3184.1154
PM7_Electronic_Energy_ev	-20227.57984
PM7_Dipole_Debye	16.33858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.144
PM7_LUMO_Energy_ev	-4.387
PM7_COSMO_Area_square_ang	306.16
PM7_COSMO_Volue_cubic_ang	325.7
PM7_Electron_Affinity_ev	4.387
PM7_Ionization_Energy_ev	12.144
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-8.2655
PM7_Electronigativity_ev	8.2655
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	8.807334053113317
OPENEYE_Name	isobutyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium
SMILES	c1c2cc(oc2sc1C[NH2+]CC(C)C)S(=O)(=O)N
Canonical_SMILES	CC(C[NH2+]Cc1cc2c(s1)oc(c2)S(=O)(=O)N)C
InChI	1/C11H16N2O3S2/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)16-11(8)17-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)/p+1/fC11H17N2O3S2/h13H,12H2/q+1
InChI_3D	1S/C11H16N2O3S2/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)16-11(8)17-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)/p+1
AuxInfo	1/1/N:7,8,1,2,10,9,11,3,4,6,5,12,13,14,15,16,17,18/E:(1,2)(14,15)/F:m/E:m/CRV:18.6/rA:35nCCCCCCCCCCCNN+OOOSSHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s4;;s7s8s10;;s9s10;;;s5s6;s4s5;s6s12d14d15;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;4.6003,1.7907,0;5.5952,.7857,0;1.5953,.8057,0;3.5953,.7957,0;4.5952,.7907,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;4.1003,1.7932,0;5.1002,1.7882,0;4.6028,2.2907,0;5.5977,1.2857,0;5.5927,.2857,0;6.0952,.7832,0;1.5978,1.3057,0;1.5928,.3057,0;3.5928,.2957,0;3.5978,1.2957,0;4.5927,.2907,0;-4.7395,1.266,0;-4.7434,.4,0;2.5978,1.3007,0;2.5928,.3007,0;
Duplicates	CHEMBL105713_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105713_p7.sdf