CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188821 (2530816)

Formula C₂₁H₁₈N₄O₃S₂

MW 438.52

InChIKey JLYDKBZSKNRECE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.0489

PSA 134.89

MR 119.518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.54406

PM7_Total_Energy_ev -4803.7612

PM7_Electronic_Energy_ev -39148.93203

PM7_Dipole_Debye 3.64012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.371

PM7_COSMO_Area_square_ang 409.25

PM7_COSMO_Volue_cubic_ang 493.95

PM7_Electron_Affinity_ev 1.371

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.4998685628742514

OPENEYE_Name [4-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-morpholino-methanone

SMILES c1ccc2c(c1)nc(s2)SCc3nc(on3)c4ccc(cc4)C(=O)N5CCOCC5

Canonical_SMILES O=C(c1ccc(cc1)c1onc(n1)CSc1nc2c(s1)cccc2)N1CCOCC1

InChI 1/C21H18N4O3S2/c26-20(25-9-11-27-12-10-25)15-7-5-14(6-8-15)19-23-18(24-28-19)13-29-21-22-16-3-1-2-4-17(16)30-21/h1-8H,9-13H2

InChI_3D 1S/C21H18N4O3S2/c26-20(25-9-11-27-12-10-25)15-7-5-14(6-8-15)19-23-18(24-28-19)13-29-21-22-16-3-1-2-4-17(16)30-21/h1-8H,9-13H2

AuxInfo 1/0/N:1,2,7,8,3,4,5,6,17,18,19,20,21,9,10,11,12,14,13,16,15,22,23,24,25,26,28,27,30,29/E:(5,6)(7,8)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;;s10;;;s17;s18;s14;s11d15;d13s14;d14;s16s17s18;d16;s13s24;s19s20;s12s15;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;0,1.0058,0;4.5996,5.2138,0;6.3248,5.3981,0;4.4928,6.2134,0;6.218,6.3976,0;.868,-.4978,0;.868,1.5138,0;5.515,4.8113,0;5.3015,6.8103,0;1.736,-.0012,0;1.736,1.0058,0;5.6212,3.8169,0;5.2857,2.2345,0;3.2858,.5023,0;5.1157,8.5504,0;3.3951,8.3641,0;4.0981,9.9503,0;2.4761,8.7714,0;3.1791,10.3576,0;4.7857,1.3684,0;2.6938,-.3125,0;4.8772,3.1489,0;6.2819,2.338,0;4.2014,8.9556,0;5.9237,9.1396,0;6.4899,3.3208,0;2.3635,9.7703,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.196,4.9187,0;6.7816,5.1948,0;4.0351,6.4146,0;6.6229,6.691,0;.8677,-.9978,0;.868,2.0138,0;3.756,8.0181,0;3.1166,7.9489,0;4.2187,10.4355,0;4.5969,9.9153,0;2.3569,8.2859,0;1.9771,8.8035,0;2.8203,10.7058,0;3.4589,10.7721,0;5.2188,1.1184,0;4.3527,1.6184,0;

Duplicates CHEMBL5188821

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188821.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188821.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188821.sdf

Formula	C₂₁H₁₈N₄O₃S₂
MW	438.52
InChIKey	JLYDKBZSKNRECE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.0489
PSA	134.89
MR	119.518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.54406
PM7_Total_Energy_ev	-4803.7612
PM7_Electronic_Energy_ev	-39148.93203
PM7_Dipole_Debye	3.64012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.371
PM7_COSMO_Area_square_ang	409.25
PM7_COSMO_Volue_cubic_ang	493.95
PM7_Electron_Affinity_ev	1.371
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.4998685628742514
OPENEYE_Name	[4-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]-morpholino-methanone
SMILES	c1ccc2c(c1)nc(s2)SCc3nc(on3)c4ccc(cc4)C(=O)N5CCOCC5
Canonical_SMILES	O=C(c1ccc(cc1)c1onc(n1)CSc1nc2c(s1)cccc2)N1CCOCC1
InChI	1/C21H18N4O3S2/c26-20(25-9-11-27-12-10-25)15-7-5-14(6-8-15)19-23-18(24-28-19)13-29-21-22-16-3-1-2-4-17(16)30-21/h1-8H,9-13H2
InChI_3D	1S/C21H18N4O3S2/c26-20(25-9-11-27-12-10-25)15-7-5-14(6-8-15)19-23-18(24-28-19)13-29-21-22-16-3-1-2-4-17(16)30-21/h1-8H,9-13H2
AuxInfo	1/0/N:1,2,7,8,3,4,5,6,17,18,19,20,21,9,10,11,12,14,13,16,15,22,23,24,25,26,28,27,30,29/E:(5,6)(7,8)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;;s10;;;s17;s18;s14;s11d15;d13s14;d14;s16s17s18;d16;s13s24;s19s20;s12s15;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;0,1.0058,0;4.5996,5.2138,0;6.3248,5.3981,0;4.4928,6.2134,0;6.218,6.3976,0;.868,-.4978,0;.868,1.5138,0;5.515,4.8113,0;5.3015,6.8103,0;1.736,-.0012,0;1.736,1.0058,0;5.6212,3.8169,0;5.2857,2.2345,0;3.2858,.5023,0;5.1157,8.5504,0;3.3951,8.3641,0;4.0981,9.9503,0;2.4761,8.7714,0;3.1791,10.3576,0;4.7857,1.3684,0;2.6938,-.3125,0;4.8772,3.1489,0;6.2819,2.338,0;4.2014,8.9556,0;5.9237,9.1396,0;6.4899,3.3208,0;2.3635,9.7703,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.196,4.9187,0;6.7816,5.1948,0;4.0351,6.4146,0;6.6229,6.691,0;.8677,-.9978,0;.868,2.0138,0;3.756,8.0181,0;3.1166,7.9489,0;4.2187,10.4355,0;4.5969,9.9153,0;2.3569,8.2859,0;1.9771,8.8035,0;2.8203,10.7058,0;3.4589,10.7721,0;5.2188,1.1184,0;4.3527,1.6184,0;
Duplicates	CHEMBL5188821
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188821.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188821.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188821.sdf