CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189293 (2531354)

Formula C₂₃H₂₁N₅O₅S

MW 479.51

InChIKey FZDLSMULIUBIIM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.0232

PSA 146.79

MR 125.791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.70279

PM7_Total_Energy_ev -5689.19546

PM7_Electronic_Energy_ev -52186.13179

PM7_Dipole_Debye 8.30149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 426.06

PM7_COSMO_Volue_cubic_ang 549.55

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 3.3179969527679023

OPENEYE_Name ~{N}-(4-phenylpyrimidin-2-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

SMILES c1ccc(cc1)c2ccnc(n2)NC(=O)CSc3nnc(o3)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nnc(o1)SCC(=O)Nc1nccc(n1)c1ccccc1

InChI 1/C23H21N5O5S/c1-30-17-11-15(12-18(31-2)20(17)32-3)21-27-28-23(33-21)34-13-19(29)26-22-24-10-9-16(25-22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,24,25,26,29)/f/h26H

InChI_3D 1S/C23H21N5O5S/c1-30-17-11-15(12-18(31-2)20(17)32-3)21-27-28-23(33-21)34-13-19(29)26-22-24-10-9-16(25-22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,24,25,26,29)

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,9,7,8,23,10,11,15,12,13,19,14,16,17,18,24,25,28,26,27,29,31,32,33,30,34/E:(1,2)(5,6)(7,8)(11,12)(17,18)(30,31)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s8;s7;d8;d12s13;s6s10;s11;;;;;;;s19;s9d17;d15s17;d16;d18s26;s17s19;d19;s16s18;s12s20;s13s21;s14s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;;6.4301,6.7367,0;5.0276,7.7581,0;0,1.0051,0;.8674,-1.4976,0;5.436,6.8452,0;7.0218,7.5493,0;5.6193,8.5707,0;6.6194,8.4704,0;.8674,-.4976,0;4.8473,6.0369,0;1.7348,1.0051,0;4.343,4.4976,0;2.6052,2.5026,0;8.419,6.5256,0;4.2161,9.5861,0;8.2025,9.1732,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;3.8458,6.0369,0;3.5339,5.0852,0;2.6023,1.5026,0;1.7406,3.0051,0;5.1558,5.0808,0;8.0159,7.4408,0;5.2109,9.4834,0;7.2081,9.2788,0;4.3401,3.4976,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4327,-.2506,0;6.6323,6.2795,0;4.5303,7.8101,0;-.4337,1.2538,0;7.9614,6.3241,0;8.6205,6.068,0;8.8766,6.7272,0;4.1648,9.0887,0;4.2675,10.0835,0;3.7188,9.6374,0;8.1497,8.676,0;8.2553,9.6704,0;8.6997,9.1204,0;3.2239,3.4338,0;3.7214,2.5664,0;3.0346,1.2513,0;

Duplicates CHEMBL5189293

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189293.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189293.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189293.sdf

Formula	C₂₃H₂₁N₅O₅S
MW	479.51
InChIKey	FZDLSMULIUBIIM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.0232
PSA	146.79
MR	125.791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.70279
PM7_Total_Energy_ev	-5689.19546
PM7_Electronic_Energy_ev	-52186.13179
PM7_Dipole_Debye	8.30149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	426.06
PM7_COSMO_Volue_cubic_ang	549.55
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	3.3179969527679023
OPENEYE_Name	~{N}-(4-phenylpyrimidin-2-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILES	c1ccc(cc1)c2ccnc(n2)NC(=O)CSc3nnc(o3)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nnc(o1)SCC(=O)Nc1nccc(n1)c1ccccc1
InChI	1/C23H21N5O5S/c1-30-17-11-15(12-18(31-2)20(17)32-3)21-27-28-23(33-21)34-13-19(29)26-22-24-10-9-16(25-22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,24,25,26,29)/f/h26H
InChI_3D	1S/C23H21N5O5S/c1-30-17-11-15(12-18(31-2)20(17)32-3)21-27-28-23(33-21)34-13-19(29)26-22-24-10-9-16(25-22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,24,25,26,29)
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,9,7,8,23,10,11,15,12,13,19,14,16,17,18,24,25,28,26,27,29,31,32,33,30,34/E:(1,2)(5,6)(7,8)(11,12)(17,18)(30,31)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d4s5;d7s8;s7;d8;d12s13;s6s10;s11;;;;;;;s19;s9d17;d15s17;d16;d18s26;s17s19;d19;s16s18;s12s20;s13s21;s14s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;;6.4301,6.7367,0;5.0276,7.7581,0;0,1.0051,0;.8674,-1.4976,0;5.436,6.8452,0;7.0218,7.5493,0;5.6193,8.5707,0;6.6194,8.4704,0;.8674,-.4976,0;4.8473,6.0369,0;1.7348,1.0051,0;4.343,4.4976,0;2.6052,2.5026,0;8.419,6.5256,0;4.2161,9.5861,0;8.2025,9.1732,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;3.8458,6.0369,0;3.5339,5.0852,0;2.6023,1.5026,0;1.7406,3.0051,0;5.1558,5.0808,0;8.0159,7.4408,0;5.2109,9.4834,0;7.2081,9.2788,0;4.3401,3.4976,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.4327,-.2506,0;6.6323,6.2795,0;4.5303,7.8101,0;-.4337,1.2538,0;7.9614,6.3241,0;8.6205,6.068,0;8.8766,6.7272,0;4.1648,9.0887,0;4.2675,10.0835,0;3.7188,9.6374,0;8.1497,8.676,0;8.2553,9.6704,0;8.6997,9.1204,0;3.2239,3.4338,0;3.7214,2.5664,0;3.0346,1.2513,0;
Duplicates	CHEMBL5189293
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189293.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189293.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189293.sdf