CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103478_m2 (3581)

Formula C₂₆H₂₈N₃O₄S₂

MW 510.65

InChIKey NWDHGOTTZZCWHZ-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

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 2

XLogP3 0

XLogP 5.65

logP 6.5317

PSA 139.85

MR 139.821

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.85036

PM7_Total_Energy_ev -5657.60611

PM7_Electronic_Energy_ev -51327.17776

PM7_Dipole_Debye 17.47791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.256

PM7_LUMO_Energy_ev -4.765

PM7_COSMO_Area_square_ang 504.63

PM7_COSMO_Volue_cubic_ang 596.59

PM7_Electron_Affinity_ev 4.765

PM7_Ionization_Energy_ev 11.256

PM7_Energy_Gap_ev 6.491

PM7_Global_Hardness_ev 3.2455

PM7_Global_Softness_ev 0.30811893390848866

PM7_Chemical_Potential_ev -8.0105

PM7_Electronigativity_ev 8.0105

PM7_Back_Donation_Energy_ev -0.811375

PM7_Electrophilicity_ev 9.885704860576183

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

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

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

InChI 1/C26H28N3O4S2/c1-16(2)22-12-19(18-8-6-5-7-9-18)13-23(17(3)4)29(22)15-25(30)33-20-10-11-21-24(14-20)34-26(28-21)35(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2,27,31,32)/q+1/f/h27H2

InChI_3D 1S/C26H28N3O4S2/c1-16(2)22-12-19(18-8-6-5-7-9-18)13-23(17(3)4)29(22)15-25(30)33-20-10-11-21-24(14-20)34-26(28-21)35(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2,27,31,32)/q+1

AuxInfo 1/1/N:20,21,22,23,1,2,3,4,5,7,6,8,9,10,24,25,26,11,12,14,13,16,17,15,19,18,29,27,28,30,31,32,33,34,35/E:(1,2,3,4)(6,7)(8,9)(12,13)(16,17)(22,23)(31,32)/F:m/E:m/CRV:29+1,35.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;;;;s19;s16s20s21;s17s22s23;s13d18;d16s17s24;;d19;;;s14s19;s15s18;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s29;/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;-4.4774,1.2481,0;-3.4774,.2481,0;-1.6091,6.2502,0;-.2409,5.8923,0;-1.738,3.0007,0;-3.4774,1.2481,0;-1.104,5.3872,0;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;-4.4774,1.7481,0;-4.4774,.7481,0;-4.9774,1.2481,0;-3.9774,.2481,0;-2.9774,.2481,0;-3.4774,-.2519,0;-1.1776,6.5028,0;-2.0406,5.9977,0;-1.8617,6.6817,0;.0116,5.4607,0;-.4935,6.3238,0;.1906,6.1448,0;-1.4892,3.4344,0;-1.9867,2.5669,0;-2.9774,1.2481,0;-.8514,4.9556,0;5.5358,.9354,0;5.5358,.0694,0;

Duplicates CHEMBL103478_m2;CHEMBL1179887

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103478_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103478_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103478_m2.sdf

Formula	C₂₆H₂₈N₃O₄S₂
MW	510.65
InChIKey	NWDHGOTTZZCWHZ-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
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	2
XLogP3	0
XLogP	5.65
logP	6.5317
PSA	139.85
MR	139.821
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.85036
PM7_Total_Energy_ev	-5657.60611
PM7_Electronic_Energy_ev	-51327.17776
PM7_Dipole_Debye	17.47791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.256
PM7_LUMO_Energy_ev	-4.765
PM7_COSMO_Area_square_ang	504.63
PM7_COSMO_Volue_cubic_ang	596.59
PM7_Electron_Affinity_ev	4.765
PM7_Ionization_Energy_ev	11.256
PM7_Energy_Gap_ev	6.491
PM7_Global_Hardness_ev	3.2455
PM7_Global_Softness_ev	0.30811893390848866
PM7_Chemical_Potential_ev	-8.0105
PM7_Electronigativity_ev	8.0105
PM7_Back_Donation_Energy_ev	-0.811375
PM7_Electrophilicity_ev	9.885704860576183
OPENEYE_Name	(2-sulfamoyl-1,3-benzothiazol-6-yl) 2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Oc3ccc4c(c3)sc(n4)S(=O)(=O)N)C(C)C
Canonical_SMILES	O=C(C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C)Oc1ccc2c(c1)sc(n2)S(=O)(=O)N
InChI	1/C26H28N3O4S2/c1-16(2)22-12-19(18-8-6-5-7-9-18)13-23(17(3)4)29(22)15-25(30)33-20-10-11-21-24(14-20)34-26(28-21)35(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2,27,31,32)/q+1/f/h27H2
InChI_3D	1S/C26H28N3O4S2/c1-16(2)22-12-19(18-8-6-5-7-9-18)13-23(17(3)4)29(22)15-25(30)33-20-10-11-21-24(14-20)34-26(28-21)35(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2,27,31,32)/q+1
AuxInfo	1/1/N:20,21,22,23,1,2,3,4,5,7,6,8,9,10,24,25,26,11,12,14,13,16,17,15,19,18,29,27,28,30,31,32,33,34,35/E:(1,2,3,4)(6,7)(8,9)(12,13)(16,17)(22,23)(31,32)/F:m/E:m/CRV:29+1,35.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;;;;s19;s16s20s21;s17s22s23;s13d18;d16s17s24;;d19;;;s14s19;s15s18;s18s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s29;/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;-4.4774,1.2481,0;-3.4774,.2481,0;-1.6091,6.2502,0;-.2409,5.8923,0;-1.738,3.0007,0;-3.4774,1.2481,0;-1.104,5.3872,0;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;-4.4774,1.7481,0;-4.4774,.7481,0;-4.9774,1.2481,0;-3.9774,.2481,0;-2.9774,.2481,0;-3.4774,-.2519,0;-1.1776,6.5028,0;-2.0406,5.9977,0;-1.8617,6.6817,0;.0116,5.4607,0;-.4935,6.3238,0;.1906,6.1448,0;-1.4892,3.4344,0;-1.9867,2.5669,0;-2.9774,1.2481,0;-.8514,4.9556,0;5.5358,.9354,0;5.5358,.0694,0;
Duplicates	CHEMBL103478_m2;CHEMBL1179887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103478_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103478_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103478_m2.sdf