CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103392_m2 (3499)

Formula C₂₂H₂₀N₃O₄S₂

MW 454.54

InChIKey IVSLQVMMLQFCBJ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.9017

PSA 139.85

MR 120.593

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.00173

PM7_Total_Energy_ev -5057.8534

PM7_Electronic_Energy_ev -40425.38695

PM7_Dipole_Debye 19.3624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.293

PM7_LUMO_Energy_ev -4.957

PM7_COSMO_Area_square_ang 443.52

PM7_COSMO_Volue_cubic_ang 503.95

PM7_Electron_Affinity_ev 4.957

PM7_Ionization_Energy_ev 11.293

PM7_Energy_Gap_ev 6.336

PM7_Global_Hardness_ev 3.168

PM7_Global_Softness_ev 0.31565656565656564

PM7_Chemical_Potential_ev -8.125

PM7_Electronigativity_ev 8.125

PM7_Back_Donation_Energy_ev -0.792

PM7_Electrophilicity_ev 10.419132733585858

OPENEYE_Name (2-sulfamoyl-1,3-benzothiazol-6-yl) 2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)acetate

SMILES c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Oc3ccc4c(c3)sc(n4)S(=O)(=O)N)C

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)Oc1ccc2c(c1)sc(n2)S(=O)(=O)N

InChI 1/C22H20N3O4S2/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)29-18-8-9-19-20(12-18)30-22(24-19)31(23,27)28/h3-12H,13H2,1-2H3,(H2,23,27,28)/q+1/f/h23H2

InChI_3D 1S/C22H20N3O4S2/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)29-18-8-9-19-20(12-18)30-22(24-19)31(23,27)28/h3-12H,13H2,1-2H3,(H2,23,27,28)/q+1

AuxInfo 1/1/N:20,21,1,2,3,4,5,7,6,8,9,10,22,16,17,11,12,14,13,15,19,18,25,23,24,26,27,28,29,30,31/E:(1,2)(4,5)(6,7)(10,11)(14,15)(27,28)/F:m/E:m/CRV:25+1,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;s16;s17;s19;s13d18;d16s17s22;;d19;;;s14s19;s15s18;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s25;s25;/rC:-6.961,5.9957,0;-6.9609,4.9956,0;-6.0979,6.5007,0;-6.0889,4.4956,0;-5.2259,6.0007,0;.868,-.4978,0;;-4.3494,3.4981,0;-3.4864,5.0032,0;.868,1.5138,0;-5.217,4.9956,0;-4.3495,4.4982,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-3.4774,2.9981,0;-2.6143,4.5032,0;3.2858,.5023,0;-.8705,2.5032,0;-3.4774,1.9981,0;-1.7513,5.0083,0;-1.738,3.0007,0;2.6938,-.3125,0;-2.6054,3.4981,0;5.2858,.5024,0;-.0059,3.0058,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;-7.3947,6.2444,0;-7.3936,4.745,0;-6.1001,7.0007,0;-6.0889,3.9956,0;-4.7943,6.2533,0;.8677,-.9978,0;-.4327,-.2506,0;-4.7821,3.2475,0;-3.4886,5.5032,0;.868,2.0138,0;-3.9774,1.9981,0;-2.9774,1.9981,0;-3.4774,1.4981,0;-1.4987,4.5768,0;-2.0038,5.4399,0;-1.3198,5.2609,0;-1.4892,3.4344,0;-1.9867,2.5669,0;5.5358,.9354,0;5.5358,.0694,0;

Duplicates CHEMBL103392_m2;CHEMBL1179881

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103392_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103392_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103392_m2.sdf

Formula	C₂₂H₂₀N₃O₄S₂
MW	454.54
InChIKey	IVSLQVMMLQFCBJ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.9017
PSA	139.85
MR	120.593
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.00173
PM7_Total_Energy_ev	-5057.8534
PM7_Electronic_Energy_ev	-40425.38695
PM7_Dipole_Debye	19.3624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.293
PM7_LUMO_Energy_ev	-4.957
PM7_COSMO_Area_square_ang	443.52
PM7_COSMO_Volue_cubic_ang	503.95
PM7_Electron_Affinity_ev	4.957
PM7_Ionization_Energy_ev	11.293
PM7_Energy_Gap_ev	6.336
PM7_Global_Hardness_ev	3.168
PM7_Global_Softness_ev	0.31565656565656564
PM7_Chemical_Potential_ev	-8.125
PM7_Electronigativity_ev	8.125
PM7_Back_Donation_Energy_ev	-0.792
PM7_Electrophilicity_ev	10.419132733585858
OPENEYE_Name	(2-sulfamoyl-1,3-benzothiazol-6-yl) 2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Oc3ccc4c(c3)sc(n4)S(=O)(=O)N)C
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)Oc1ccc2c(c1)sc(n2)S(=O)(=O)N
InChI	1/C22H20N3O4S2/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)29-18-8-9-19-20(12-18)30-22(24-19)31(23,27)28/h3-12H,13H2,1-2H3,(H2,23,27,28)/q+1/f/h23H2
InChI_3D	1S/C22H20N3O4S2/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)29-18-8-9-19-20(12-18)30-22(24-19)31(23,27)28/h3-12H,13H2,1-2H3,(H2,23,27,28)/q+1
AuxInfo	1/1/N:20,21,1,2,3,4,5,7,6,8,9,10,22,16,17,11,12,14,13,15,19,18,25,23,24,26,27,28,29,30,31/E:(1,2)(4,5)(6,7)(10,11)(14,15)(27,28)/F:m/E:m/CRV:25+1,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;s16;s17;s19;s13d18;d16s17s22;;d19;;;s14s19;s15s18;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s25;s25;/rC:-6.961,5.9957,0;-6.9609,4.9956,0;-6.0979,6.5007,0;-6.0889,4.4956,0;-5.2259,6.0007,0;.868,-.4978,0;;-4.3494,3.4981,0;-3.4864,5.0032,0;.868,1.5138,0;-5.217,4.9956,0;-4.3495,4.4982,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-3.4774,2.9981,0;-2.6143,4.5032,0;3.2858,.5023,0;-.8705,2.5032,0;-3.4774,1.9981,0;-1.7513,5.0083,0;-1.738,3.0007,0;2.6938,-.3125,0;-2.6054,3.4981,0;5.2858,.5024,0;-.0059,3.0058,0;4.2857,1.5024,0;4.2859,-.4976,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;-7.3947,6.2444,0;-7.3936,4.745,0;-6.1001,7.0007,0;-6.0889,3.9956,0;-4.7943,6.2533,0;.8677,-.9978,0;-.4327,-.2506,0;-4.7821,3.2475,0;-3.4886,5.5032,0;.868,2.0138,0;-3.9774,1.9981,0;-2.9774,1.9981,0;-3.4774,1.4981,0;-1.4987,4.5768,0;-2.0038,5.4399,0;-1.3198,5.2609,0;-1.4892,3.4344,0;-1.9867,2.5669,0;5.5358,.9354,0;5.5358,.0694,0;
Duplicates	CHEMBL103392_m2;CHEMBL1179881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103392_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103392_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103392_m2.sdf