CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100456_m2 (476)

Formula C₂₄H₂₄N₃O₄S₂

MW 482.59

InChIKey RDSADKNUIYUYDN-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

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 4.81

logP 5.4097

PSA 139.85

MR 130.207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.95999

PM7_Total_Energy_ev -5357.76064

PM7_Electronic_Energy_ev -45590.53873

PM7_Dipole_Debye 18.52499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.261

PM7_LUMO_Energy_ev -4.853

PM7_COSMO_Area_square_ang 478.64

PM7_COSMO_Volue_cubic_ang 549.76

PM7_Electron_Affinity_ev 4.853

PM7_Ionization_Energy_ev 11.261

PM7_Energy_Gap_ev 6.408

PM7_Global_Hardness_ev 3.204

PM7_Global_Softness_ev 0.3121098626716604

PM7_Chemical_Potential_ev -8.057

PM7_Electronigativity_ev 8.057

PM7_Back_Donation_Energy_ev -0.801

PM7_Electrophilicity_ev 10.13034472534332

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

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

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)Oc1ccc2c(c1)sc(n2)S(=O)(=O)N)CC)c1ccccc1

InChI 1/C24H24N3O4S2/c1-3-18-12-17(16-8-6-5-7-9-16)13-19(4-2)27(18)15-23(28)31-20-10-11-21-22(14-20)32-24(26-21)33(25,29)30/h5-14H,3-4,15H2,1-2H3,(H2,25,29,30)/q+1/f/h25H2

InChI_3D 1S/C24H24N3O4S2/c1-3-18-12-17(16-8-6-5-7-9-16)13-19(4-2)27(18)15-23(28)31-20-10-11-21-22(14-20)32-24(26-21)33(25,29)30/h5-14H,3-4,15H2,1-2H3,(H2,25,29,30)/q+1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,7,6,8,9,10,24,11,12,16,17,14,13,15,19,18,27,25,26,28,29,30,31,32,33/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(29,30)/F:m/E:m/CRV:27+1,33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;;s16s20;s17s21;s19;s13d18;d16s17s24;;d19;;;s14s19;s15s18;s18s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;/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,.9981,0;-.8882,5.5134,0;-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;-2.9774,.9981,0;-3.9774,.9981,0;-3.4774,.4981,0;-.6357,5.0819,0;-1.1408,5.945,0;-.4567,5.766,0;-2.9774,1.9981,0;-3.9774,1.9981,0;-1.4987,4.5768,0;-2.0038,5.4399,0;-1.4892,3.4344,0;-1.9867,2.5669,0;5.5358,.9354,0;5.5358,.0694,0;

Duplicates CHEMBL100456_m2;CHEMBL1179797

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100456_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100456_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100456_m2.sdf

Formula	C₂₄H₂₄N₃O₄S₂
MW	482.59
InChIKey	RDSADKNUIYUYDN-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
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	4.81
logP	5.4097
PSA	139.85
MR	130.207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.95999
PM7_Total_Energy_ev	-5357.76064
PM7_Electronic_Energy_ev	-45590.53873
PM7_Dipole_Debye	18.52499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.261
PM7_LUMO_Energy_ev	-4.853
PM7_COSMO_Area_square_ang	478.64
PM7_COSMO_Volue_cubic_ang	549.76
PM7_Electron_Affinity_ev	4.853
PM7_Ionization_Energy_ev	11.261
PM7_Energy_Gap_ev	6.408
PM7_Global_Hardness_ev	3.204
PM7_Global_Softness_ev	0.3121098626716604
PM7_Chemical_Potential_ev	-8.057
PM7_Electronigativity_ev	8.057
PM7_Back_Donation_Energy_ev	-0.801
PM7_Electrophilicity_ev	10.13034472534332
OPENEYE_Name	(2-sulfamoyl-1,3-benzothiazol-6-yl) 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Oc3ccc4c(c3)sc(n4)S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)Oc1ccc2c(c1)sc(n2)S(=O)(=O)N)CC)c1ccccc1
InChI	1/C24H24N3O4S2/c1-3-18-12-17(16-8-6-5-7-9-16)13-19(4-2)27(18)15-23(28)31-20-10-11-21-22(14-20)32-24(26-21)33(25,29)30/h5-14H,3-4,15H2,1-2H3,(H2,25,29,30)/q+1/f/h25H2
InChI_3D	1S/C24H24N3O4S2/c1-3-18-12-17(16-8-6-5-7-9-16)13-19(4-2)27(18)15-23(28)31-20-10-11-21-22(14-20)32-24(26-21)33(25,29)30/h5-14H,3-4,15H2,1-2H3,(H2,25,29,30)/q+1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,7,6,8,9,10,24,11,12,16,17,14,13,15,19,18,27,25,26,28,29,30,31,32,33/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(29,30)/F:m/E:m/CRV:27+1,33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;;s16s20;s17s21;s19;s13d18;d16s17s24;;d19;;;s14s19;s15s18;s18s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;/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,.9981,0;-.8882,5.5134,0;-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;-2.9774,.9981,0;-3.9774,.9981,0;-3.4774,.4981,0;-.6357,5.0819,0;-1.1408,5.945,0;-.4567,5.766,0;-2.9774,1.9981,0;-3.9774,1.9981,0;-1.4987,4.5768,0;-2.0038,5.4399,0;-1.4892,3.4344,0;-1.9867,2.5669,0;5.5358,.9354,0;5.5358,.0694,0;
Duplicates	CHEMBL100456_m2;CHEMBL1179797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100456_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100456_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100456_m2.sdf