CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191486 (2533817)

Formula C₂₀H₂₁N₃O₅S

MW 415.46

InChIKey MQKXPDPJSAMWNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.9165

PSA 108.76

MR 106.279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.82047

PM7_Total_Energy_ev -4950.22272

PM7_Electronic_Energy_ev -41938.37041

PM7_Dipole_Debye 4.46143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 371.9

PM7_COSMO_Volue_cubic_ang 485.77

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 3.106802350551364

OPENEYE_Name methyl 4-[1-[3-(p-tolylsulfonyloxy)propyl]triazol-4-yl]benzoate

SMILES c1cc(ccc1c2cn(nn2)CCCOS(=O)(=O)c3ccc(cc3)C)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)c1nnn(c1)CCCOS(=O)(=O)c1ccc(cc1)C

InChI 1/C20H21N3O5S/c1-15-4-10-18(11-5-15)29(25,26)28-13-3-12-23-14-19(21-22-23)16-6-8-17(9-7-16)20(24)27-2/h4-11,14H,3,12-13H2,1-2H3

InChI_3D 1S/C20H21N3O5S/c1-15-4-10-18(11-5-15)29(25,26)28-13-3-12-23-14-19(21-22-23)16-6-8-17(9-7-16)20(24)27-2/h4-11,14H,3,12-13H2,1-2H3

AuxInfo 1/0/N:16,17,18,5,6,1,2,3,4,7,8,19,20,9,12,10,11,13,14,15,21,22,23,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;s11;s12;;;s18;s18;s14;d21;s9s19s22;d15;;;s15s17;s20;s13d25d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-1.2765,-1.6513,0;.1259,-2.673,0;-1.8684,-2.4638,0;-.4661,-3.4854,0;-4.71,3.4499,0;-4.7073,1.7149,0;-3.7048,3.4514,0;-3.7021,1.7164,0;;-.2823,-1.76,0;-1.4662,-3.3849,0;-5.2062,2.5816,0;-3.1958,2.5847,0;.3065,-.9518,0;-2.055,-4.1932,0;-6.2061,2.5801,0;-3.6382,-4.8956,0;.8042,2.5908,0;.8058,1.5908,0;-.1958,2.5893,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6495,-5.1073,0;-2.1973,3.5862,0;-2.1942,1.5862,0;-3.0494,-4.0874,0;-1.1958,2.5877,0;-2.1958,2.5862,0;-1.4786,-1.194,0;.6231,-2.7252,0;-2.3654,-2.4094,0;-.2619,-3.9419,0;-4.9613,3.8821,0;-4.9573,1.2818,0;-3.4567,3.8855,0;-3.4527,1.283,0;-.4756,.1543,0;-6.2069,3.0801,0;-6.2054,2.0801,0;-6.7061,2.5793,0;-4.0424,-4.6012,0;-3.2341,-5.19,0;-3.9327,-5.2997,0;.8035,3.0908,0;1.3042,2.5916,0;1.3058,1.5916,0;.3058,1.59,0;-.195,2.0893,0;-.1965,3.0893,0;

Duplicates CHEMBL5191486

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191486.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191486.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191486.sdf

Formula	C₂₀H₂₁N₃O₅S
MW	415.46
InChIKey	MQKXPDPJSAMWNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.9165
PSA	108.76
MR	106.279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.82047
PM7_Total_Energy_ev	-4950.22272
PM7_Electronic_Energy_ev	-41938.37041
PM7_Dipole_Debye	4.46143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	371.9
PM7_COSMO_Volue_cubic_ang	485.77
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	3.106802350551364
OPENEYE_Name	methyl 4-[1-[3-(p-tolylsulfonyloxy)propyl]triazol-4-yl]benzoate
SMILES	c1cc(ccc1c2cn(nn2)CCCOS(=O)(=O)c3ccc(cc3)C)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)c1nnn(c1)CCCOS(=O)(=O)c1ccc(cc1)C
InChI	1/C20H21N3O5S/c1-15-4-10-18(11-5-15)29(25,26)28-13-3-12-23-14-19(21-22-23)16-6-8-17(9-7-16)20(24)27-2/h4-11,14H,3,12-13H2,1-2H3
InChI_3D	1S/C20H21N3O5S/c1-15-4-10-18(11-5-15)29(25,26)28-13-3-12-23-14-19(21-22-23)16-6-8-17(9-7-16)20(24)27-2/h4-11,14H,3,12-13H2,1-2H3
AuxInfo	1/0/N:16,17,18,5,6,1,2,3,4,7,8,19,20,9,12,10,11,13,14,15,21,22,23,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;s11;s12;;;s18;s18;s14;d21;s9s19s22;d15;;;s15s17;s20;s13d25d26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-1.2765,-1.6513,0;.1259,-2.673,0;-1.8684,-2.4638,0;-.4661,-3.4854,0;-4.71,3.4499,0;-4.7073,1.7149,0;-3.7048,3.4514,0;-3.7021,1.7164,0;;-.2823,-1.76,0;-1.4662,-3.3849,0;-5.2062,2.5816,0;-3.1958,2.5847,0;.3065,-.9518,0;-2.055,-4.1932,0;-6.2061,2.5801,0;-3.6382,-4.8956,0;.8042,2.5908,0;.8058,1.5908,0;-.1958,2.5893,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.6495,-5.1073,0;-2.1973,3.5862,0;-2.1942,1.5862,0;-3.0494,-4.0874,0;-1.1958,2.5877,0;-2.1958,2.5862,0;-1.4786,-1.194,0;.6231,-2.7252,0;-2.3654,-2.4094,0;-.2619,-3.9419,0;-4.9613,3.8821,0;-4.9573,1.2818,0;-3.4567,3.8855,0;-3.4527,1.283,0;-.4756,.1543,0;-6.2069,3.0801,0;-6.2054,2.0801,0;-6.7061,2.5793,0;-4.0424,-4.6012,0;-3.2341,-5.19,0;-3.9327,-5.2997,0;.8035,3.0908,0;1.3042,2.5916,0;1.3058,1.5916,0;.3058,1.59,0;-.195,2.0893,0;-.1965,3.0893,0;
Duplicates	CHEMBL5191486
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191486.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191486.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191486.sdf