CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190882 (2533142)

Formula C₂₀H₂₀N₂O₆S

MW 416.45

InChIKey COGAAAYEXBCZIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

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 3.2

logP 4.2505

PSA 116.97

MR 104.259

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.24175

PM7_Total_Energy_ev -5046.05542

PM7_Electronic_Energy_ev -42418.57762

PM7_Dipole_Debye 4.48183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.898

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 367.31

PM7_COSMO_Volue_cubic_ang 483.03

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 9.898

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -5.6305

PM7_Electronigativity_ev 5.6305

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 3.714414792032806

OPENEYE_Name methyl 4-[5-[3-(p-tolylsulfonyloxy)propyl]-1,3,4-oxadiazol-2-yl]benzoate

SMILES c1cc(ccc1c2nnc(o2)CCCOS(=O)(=O)c3ccc(cc3)C)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)c1nnc(o1)CCCOS(=O)(=O)c1ccc(cc1)C

InChI 1/C20H20N2O6S/c1-14-5-11-17(12-6-14)29(24,25)27-13-3-4-18-21-22-19(28-18)15-7-9-16(10-8-15)20(23)26-2/h5-12H,3-4,13H2,1-2H3

InChI_3D 1S/C20H20N2O6S/c1-14-5-11-17(12-6-14)29(24,25)27-13-3-4-18-21-22-19(28-18)15-7-9-16(10-8-15)20(23)26-2/h5-12H,3-4,13H2,1-2H3

AuxInfo 1/0/N:16,17,19,18,5,6,1,2,3,4,7,8,20,11,9,10,12,14,13,15,22,21,23,24,25,27,28,26,29/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;s11;;s14;s18;s19;d13;d14s21;d15;;;s13s14;s15s17;s20;s12d24d25s28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;.2642,6.2359,0;-1.3861,6.7713,0;-.046,5.2797,0;-1.6963,5.8152,0;.9515,.3077,0;2.8644,.9263,0;-.4074,6.9768,0;-1.0279,5.0645,0;;-1.6198,0,0;3.8159,1.2339,0;-.0988,7.928,0;3.2829,2.882,0;-2.571,.3086,0;-2.2624,1.2598,0;-1.9537,2.211,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.5581,.5638,0;-.3853,3.8047,0;-2.2877,4.422,0;-.8125,.5908,0;4.0251,2.2118,0;-1.6451,3.1622,0;-1.3365,4.1134,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;.7531,6.3407,0;-1.7203,7.1432,0;.2898,4.9093,0;-2.1857,5.7125,0;-.5744,8.0823,0;.3768,7.7737,0;.0555,8.4036,0;3.618,3.2531,0;2.9478,2.5109,0;2.9118,3.217,0;-3.0466,.4629,0;-2.7253,-.167,0;-2.738,1.4141,0;-1.7868,1.1055,0;-2.4293,2.3653,0;-1.4781,2.0567,0;

Duplicates CHEMBL5190882

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190882.sdf

Formula	C₂₀H₂₀N₂O₆S
MW	416.45
InChIKey	COGAAAYEXBCZIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
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	3.2
logP	4.2505
PSA	116.97
MR	104.259
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.24175
PM7_Total_Energy_ev	-5046.05542
PM7_Electronic_Energy_ev	-42418.57762
PM7_Dipole_Debye	4.48183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.898
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	367.31
PM7_COSMO_Volue_cubic_ang	483.03
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	9.898
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-5.6305
PM7_Electronigativity_ev	5.6305
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	3.714414792032806
OPENEYE_Name	methyl 4-[5-[3-(p-tolylsulfonyloxy)propyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILES	c1cc(ccc1c2nnc(o2)CCCOS(=O)(=O)c3ccc(cc3)C)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)c1nnc(o1)CCCOS(=O)(=O)c1ccc(cc1)C
InChI	1/C20H20N2O6S/c1-14-5-11-17(12-6-14)29(24,25)27-13-3-4-18-21-22-19(28-18)15-7-9-16(10-8-15)20(23)26-2/h5-12H,3-4,13H2,1-2H3
InChI_3D	1S/C20H20N2O6S/c1-14-5-11-17(12-6-14)29(24,25)27-13-3-4-18-21-22-19(28-18)15-7-9-16(10-8-15)20(23)26-2/h5-12H,3-4,13H2,1-2H3
AuxInfo	1/0/N:16,17,19,18,5,6,1,2,3,4,7,8,20,11,9,10,12,14,13,15,22,21,23,24,25,27,28,26,29/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;s11;;s14;s18;s19;d13;d14s21;d15;;;s13s14;s15s17;s20;s12d24d25s28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;.2642,6.2359,0;-1.3861,6.7713,0;-.046,5.2797,0;-1.6963,5.8152,0;.9515,.3077,0;2.8644,.9263,0;-.4074,6.9768,0;-1.0279,5.0645,0;;-1.6198,0,0;3.8159,1.2339,0;-.0988,7.928,0;3.2829,2.882,0;-2.571,.3086,0;-2.2624,1.2598,0;-1.9537,2.211,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.5581,.5638,0;-.3853,3.8047,0;-2.2877,4.422,0;-.8125,.5908,0;4.0251,2.2118,0;-1.6451,3.1622,0;-1.3365,4.1134,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;.7531,6.3407,0;-1.7203,7.1432,0;.2898,4.9093,0;-2.1857,5.7125,0;-.5744,8.0823,0;.3768,7.7737,0;.0555,8.4036,0;3.618,3.2531,0;2.9478,2.5109,0;2.9118,3.217,0;-3.0466,.4629,0;-2.7253,-.167,0;-2.738,1.4141,0;-1.7868,1.1055,0;-2.4293,2.3653,0;-1.4781,2.0567,0;
Duplicates	CHEMBL5190882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190882.sdf