CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100906_m2 (956)

Formula C₂₄H₂₄N₃O₅S₂

MW 498.59

InChIKey QOPZRTKUPLJDOO-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

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 4.06

logP 4.9183

PSA 149.08

MR 131.292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.49302

PM7_Total_Energy_ev -5652.87084

PM7_Electronic_Energy_ev -54030.45071

PM7_Dipole_Debye 15.48136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.341

PM7_LUMO_Energy_ev -4.799

PM7_COSMO_Area_square_ang 407.79

PM7_COSMO_Volue_cubic_ang 569.9

PM7_Electron_Affinity_ev 4.799

PM7_Ionization_Energy_ev 11.341

PM7_Energy_Gap_ev 6.542

PM7_Global_Hardness_ev 3.271

PM7_Global_Softness_ev 0.3057169061449098

PM7_Chemical_Potential_ev -8.07

PM7_Electronigativity_ev 8.07

PM7_Back_Donation_Energy_ev -0.81775

PM7_Electrophilicity_ev 9.95489147049832

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

SMILES c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)OCCOc3ccc4c(c3)sc(n4)S(=O)(=O)N)C

Canonical_SMILES O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)OCCOc1ccc2c(c1)sc(n2)S(=O)(=O)N

InChI 1/C24H24N3O5S2/c1-16-12-19(18-6-4-3-5-7-18)13-17(2)27(16)15-23(28)32-11-10-31-20-8-9-21-22(14-20)33-24(26-21)34(25,29)30/h3-9,12-14H,10-11,15H2,1-2H3,(H2,25,29,30)/q+1/f/h25H2

InChI_3D 1S/C24H24N3O5S2/c1-16-12-19(18-6-4-3-5-7-18)13-17(2)27(16)15-23(28)32-11-10-31-20-8-9-21-22(14-20)33-24(26-21)34(25,29)30/h3-9,12-14H,10-11,15H2,1-2H3,(H2,25,29,30)/q+1

AuxInfo 1/1/N:20,21,1,2,3,4,5,7,6,23,24,8,9,10,22,16,17,11,12,14,13,15,19,18,27,25,26,28,29,30,31,32,33,34/E:(1,2)(4,5)(6,7)(12,13)(16,17)(29,30)/F:m/E:m/CRV:27+1,34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;s16;s17;s19;;s23;s13d18;d16s17s22;;d19;;;s14s23;s19s24;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:-.0326,12.0266,0;-.8986,11.5265,0;.8364,11.5316,0;-.8956,10.5213,0;.8394,10.5264,0;.868,-.4978,0;;-.8897,8.5161,0;.8453,8.5212,0;.868,1.5138,0;-.0266,10.0162,0;-.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;-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;-.034,12.5266,0;-1.332,11.7758,0;1.2683,11.7835,0;-1.3286,10.2713,0;1.2739,10.279,0;.8677,-.9978,0;-.4327,-.2506,0;-1.3231,8.7655,0;1.2772,8.7731,0;.868,2.0138,0;-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 CHEMBL100906_m2;CHEMBL1179808

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100906_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100906_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100906_m2.sdf

Formula	C₂₄H₂₄N₃O₅S₂
MW	498.59
InChIKey	QOPZRTKUPLJDOO-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
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	4.06
logP	4.9183
PSA	149.08
MR	131.292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.49302
PM7_Total_Energy_ev	-5652.87084
PM7_Electronic_Energy_ev	-54030.45071
PM7_Dipole_Debye	15.48136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.341
PM7_LUMO_Energy_ev	-4.799
PM7_COSMO_Area_square_ang	407.79
PM7_COSMO_Volue_cubic_ang	569.9
PM7_Electron_Affinity_ev	4.799
PM7_Ionization_Energy_ev	11.341
PM7_Energy_Gap_ev	6.542
PM7_Global_Hardness_ev	3.271
PM7_Global_Softness_ev	0.3057169061449098
PM7_Chemical_Potential_ev	-8.07
PM7_Electronigativity_ev	8.07
PM7_Back_Donation_Energy_ev	-0.81775
PM7_Electrophilicity_ev	9.95489147049832
OPENEYE_Name	2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)acetate
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)OCCOc3ccc4c(c3)sc(n4)S(=O)(=O)N)C
Canonical_SMILES	O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)OCCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
InChI	1/C24H24N3O5S2/c1-16-12-19(18-6-4-3-5-7-18)13-17(2)27(16)15-23(28)32-11-10-31-20-8-9-21-22(14-20)33-24(26-21)34(25,29)30/h3-9,12-14H,10-11,15H2,1-2H3,(H2,25,29,30)/q+1/f/h25H2
InChI_3D	1S/C24H24N3O5S2/c1-16-12-19(18-6-4-3-5-7-18)13-17(2)27(16)15-23(28)32-11-10-31-20-8-9-21-22(14-20)33-24(26-21)34(25,29)30/h3-9,12-14H,10-11,15H2,1-2H3,(H2,25,29,30)/q+1
AuxInfo	1/1/N:20,21,1,2,3,4,5,7,6,23,24,8,9,10,22,16,17,11,12,14,13,15,19,18,27,25,26,28,29,30,31,32,33,34/E:(1,2)(4,5)(6,7)(12,13)(16,17)(29,30)/F:m/E:m/CRV:27+1,34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;s16;s17;s19;;s23;s13d18;d16s17s22;;d19;;;s14s23;s19s24;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:-.0326,12.0266,0;-.8986,11.5265,0;.8364,11.5316,0;-.8956,10.5213,0;.8394,10.5264,0;.868,-.4978,0;;-.8897,8.5161,0;.8453,8.5212,0;.868,1.5138,0;-.0266,10.0162,0;-.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;-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;-.034,12.5266,0;-1.332,11.7758,0;1.2683,11.7835,0;-1.3286,10.2713,0;1.2739,10.279,0;.8677,-.9978,0;-.4327,-.2506,0;-1.3231,8.7655,0;1.2772,8.7731,0;.868,2.0138,0;-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	CHEMBL100906_m2;CHEMBL1179808
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100906_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100906_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100906_m2.sdf