CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103524_m2 (3635)

Formula C₁₉H₂₂N₃O₅S₂

MW 436.52

InChIKey BSNWTBJRGJXKOF-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.5597

PSA 149.08

MR 110.822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.13796

PM7_Total_Energy_ev -5012.26047

PM7_Electronic_Energy_ev -40435.15453

PM7_Dipole_Debye 22.64743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.078

PM7_LUMO_Energy_ev -4.92

PM7_COSMO_Area_square_ang 416.68

PM7_COSMO_Volue_cubic_ang 485.21

PM7_Electron_Affinity_ev 4.92

PM7_Ionization_Energy_ev 11.078

PM7_Energy_Gap_ev 6.158

PM7_Global_Hardness_ev 3.079

PM7_Global_Softness_ev 0.3247807729782397

PM7_Chemical_Potential_ev -7.999

PM7_Electronigativity_ev 7.999

PM7_Back_Donation_Energy_ev -0.76975

PM7_Electrophilicity_ev 10.39038665151023

OPENEYE_Name 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate

SMILES c1cc(cc2c1nc(s2)S(=O)(=O)N)OCCOC(=O)C[n+]3c(cc(cc3C)C)C

Canonical_SMILES Cc1cc(C)[n+](c(c1)C)CC(=O)OCCOc1ccc2c(c1)sc(n2)S(=O)(=O)N

InChI 1/C19H22N3O5S2/c1-12-8-13(2)22(14(3)9-12)11-18(23)27-7-6-26-15-4-5-16-17(10-15)28-19(21-16)29(20,24)25/h4-5,8-10H,6-7,11H2,1-3H3,(H2,20,24,25)/q+1/f/h20H2

InChI_3D 1S/C19H22N3O5S2/c1-12-8-13(2)22(14(3)9-12)11-18(23)27-7-6-26-15-4-5-16-17(10-15)28-19(21-16)29(20,24)25/h4-5,8-10H,6-7,11H2,1-3H3,(H2,20,24,25)/q+1

AuxInfo 1/1/N:14,15,16,2,1,18,19,3,4,5,17,6,10,11,8,7,9,13,12,22,20,21,23,24,25,26,27,28,29/E:(2,3)(8,9)(13,14)(24,25)/F:m/E:m/CRV:22+1,29.6/rA:51nCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1;s2d5;s5d7;s3;d4;;;s6;s10;s11;s13;;s18;s7d12;d10s11s17;;d13;;;s8s18;s13s19;s9s12;s12s22d24d25;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:.868,-.4978,0;;-.8897,8.5161,0;.8453,8.5212,0;.868,1.5138,0;-.0237,9.0162,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-.8867,7.5109,0;.8483,7.516,0;3.2858,.5023,0;-.0118,5.0058,0;-.0266,10.0162,0;-1.7527,7.0109,0;1.7172,7.0212,0;-.0148,6.0058,0;-.8705,2.5032,0;-.8734,3.5032,0;2.6938,-.3125,0;-.0177,7.0058,0;5.2858,.5024,0;.8557,4.5083,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;-.8764,4.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;-1.3231,8.7655,0;1.2772,8.7731,0;.868,2.0138,0;.4734,10.0176,0;-.5266,10.0147,0;-.0281,10.5162,0;-2.0027,7.4439,0;-1.5027,6.5779,0;-2.1858,6.7609,0;1.9647,7.4556,0;1.4698,6.5867,0;2.1517,6.7737,0;.4852,6.0073,0;-.5148,6.0043,0;-1.3705,2.5018,0;-.3705,2.5047,0;-.3734,3.5047,0;-1.3734,3.5018,0;5.5358,.9354,0;5.5358,.0694,0;

Duplicates CHEMBL103524_m2;CHEMBL1179889

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103524_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103524_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103524_m2.sdf

Formula	C₁₉H₂₂N₃O₅S₂
MW	436.52
InChIKey	BSNWTBJRGJXKOF-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.5597
PSA	149.08
MR	110.822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.13796
PM7_Total_Energy_ev	-5012.26047
PM7_Electronic_Energy_ev	-40435.15453
PM7_Dipole_Debye	22.64743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.078
PM7_LUMO_Energy_ev	-4.92
PM7_COSMO_Area_square_ang	416.68
PM7_COSMO_Volue_cubic_ang	485.21
PM7_Electron_Affinity_ev	4.92
PM7_Ionization_Energy_ev	11.078
PM7_Energy_Gap_ev	6.158
PM7_Global_Hardness_ev	3.079
PM7_Global_Softness_ev	0.3247807729782397
PM7_Chemical_Potential_ev	-7.999
PM7_Electronigativity_ev	7.999
PM7_Back_Donation_Energy_ev	-0.76975
PM7_Electrophilicity_ev	10.39038665151023
OPENEYE_Name	2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetate
SMILES	c1cc(cc2c1nc(s2)S(=O)(=O)N)OCCOC(=O)C[n+]3c(cc(cc3C)C)C
Canonical_SMILES	Cc1cc(C)[n+](c(c1)C)CC(=O)OCCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
InChI	1/C19H22N3O5S2/c1-12-8-13(2)22(14(3)9-12)11-18(23)27-7-6-26-15-4-5-16-17(10-15)28-19(21-16)29(20,24)25/h4-5,8-10H,6-7,11H2,1-3H3,(H2,20,24,25)/q+1/f/h20H2
InChI_3D	1S/C19H22N3O5S2/c1-12-8-13(2)22(14(3)9-12)11-18(23)27-7-6-26-15-4-5-16-17(10-15)28-19(21-16)29(20,24)25/h4-5,8-10H,6-7,11H2,1-3H3,(H2,20,24,25)/q+1
AuxInfo	1/1/N:14,15,16,2,1,18,19,3,4,5,17,6,10,11,8,7,9,13,12,22,20,21,23,24,25,26,27,28,29/E:(2,3)(8,9)(13,14)(24,25)/F:m/E:m/CRV:22+1,29.6/rA:51nCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1;s2d5;s5d7;s3;d4;;;s6;s10;s11;s13;;s18;s7d12;d10s11s17;;d13;;;s8s18;s13s19;s9s12;s12s22d24d25;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;/rC:.868,-.4978,0;;-.8897,8.5161,0;.8453,8.5212,0;.868,1.5138,0;-.0237,9.0162,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-.8867,7.5109,0;.8483,7.516,0;3.2858,.5023,0;-.0118,5.0058,0;-.0266,10.0162,0;-1.7527,7.0109,0;1.7172,7.0212,0;-.0148,6.0058,0;-.8705,2.5032,0;-.8734,3.5032,0;2.6938,-.3125,0;-.0177,7.0058,0;5.2858,.5024,0;.8557,4.5083,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;-.8764,4.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;-1.3231,8.7655,0;1.2772,8.7731,0;.868,2.0138,0;.4734,10.0176,0;-.5266,10.0147,0;-.0281,10.5162,0;-2.0027,7.4439,0;-1.5027,6.5779,0;-2.1858,6.7609,0;1.9647,7.4556,0;1.4698,6.5867,0;2.1517,6.7737,0;.4852,6.0073,0;-.5148,6.0043,0;-1.3705,2.5018,0;-.3705,2.5047,0;-.3734,3.5047,0;-1.3734,3.5018,0;5.5358,.9354,0;5.5358,.0694,0;
Duplicates	CHEMBL103524_m2;CHEMBL1179889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103524_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103524_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103524_m2.sdf