CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190626 (2532870)

Formula C₂₃H₂₂N₆O₂S

MW 446.53

InChIKey FZWMIFKHMSICRH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.3718

PSA 122.34

MR 125.488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.52074

PM7_Total_Energy_ev -5004.37083

PM7_Electronic_Energy_ev -45303.20895

PM7_Dipole_Debye 11.62991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 414.92

PM7_COSMO_Volue_cubic_ang 528.36

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 2.7296766202463845

OPENEYE_Name 2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-~{N}-[4-(p-tolyl)pyrimidin-2-yl]acetamide

SMILES c1cc(ccc1c2ccnc(n2)NC(=O)CSc3nnc(o3)c4ccc(cc4)N(C)C)C

Canonical_SMILES O=C(Nc1nccc(n1)c1ccc(cc1)C)CSc1nnc(o1)c1ccc(cc1)N(C)C

InChI 1/C23H22N6O2S/c1-15-4-6-16(7-5-15)19-12-13-24-22(25-19)26-20(30)14-32-23-28-27-21(31-23)17-8-10-18(11-9-17)29(2)3/h4-13H,14H2,1-3H3,(H,24,25,26,30)/f/h26H

InChI_3D 1S/C23H22N6O2S/c1-15-4-6-16(7-5-15)19-12-13-24-22(25-19)26-20(30)14-32-23-28-27-21(31-23)17-8-10-18(11-9-17)29(2)3/h4-13H,14H2,1-3H3,(H,24,25,26,30)

AuxInfo 1/1/N:20,21,22,5,6,1,2,3,4,7,8,9,10,23,13,11,12,14,15,19,16,17,18,24,25,28,26,27,29,30,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s1d2;s3d4;s5d6;s7d8;s9s11;s12;;;;s13;;;s19;s10d17;d15s17;d16;d18s26;s17s19;s14s21s22;d19;s16s18;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;6.4301,6.7367,0;5.0276,7.7581,0;1.7349,-3.0003,0;-.0001,-3.0003,0;7.0218,7.5493,0;5.6193,8.5707,0;;0,1.0051,0;.8674,-1.4976,0;5.436,6.8452,0;.8674,-3.508,0;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;.8674,-4.508,0;8.2025,9.1732,0;6.8023,10.1928,0;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;7.2081,9.2788,0;1.7406,3.0051,0;5.1558,5.0808,0;4.3401,3.4976,0;2.1675,-1.7445,0;-.4328,-1.7445,0;6.6323,6.2795,0;4.5303,7.8101,0;2.1686,-3.249,0;-.4339,-3.249,0;7.5189,7.4951,0;5.4151,9.027,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,-4.508,0;.3674,-4.508,0;.8674,-5.008,0;8.1497,8.676,0;8.2553,9.6704,0;8.6997,9.1204,0;7.2593,10.3957,0;6.3453,9.9899,0;6.5995,10.6498,0;3.7214,2.5664,0;3.2239,3.4338,0;3.0346,1.2513,0;

Duplicates CHEMBL5190626

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190626.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190626.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190626.sdf

Formula	C₂₃H₂₂N₆O₂S
MW	446.53
InChIKey	FZWMIFKHMSICRH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.3718
PSA	122.34
MR	125.488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.52074
PM7_Total_Energy_ev	-5004.37083
PM7_Electronic_Energy_ev	-45303.20895
PM7_Dipole_Debye	11.62991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	414.92
PM7_COSMO_Volue_cubic_ang	528.36
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	2.7296766202463845
OPENEYE_Name	2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-~{N}-[4-(p-tolyl)pyrimidin-2-yl]acetamide
SMILES	c1cc(ccc1c2ccnc(n2)NC(=O)CSc3nnc(o3)c4ccc(cc4)N(C)C)C
Canonical_SMILES	O=C(Nc1nccc(n1)c1ccc(cc1)C)CSc1nnc(o1)c1ccc(cc1)N(C)C
InChI	1/C23H22N6O2S/c1-15-4-6-16(7-5-15)19-12-13-24-22(25-19)26-20(30)14-32-23-28-27-21(31-23)17-8-10-18(11-9-17)29(2)3/h4-13H,14H2,1-3H3,(H,24,25,26,30)/f/h26H
InChI_3D	1S/C23H22N6O2S/c1-15-4-6-16(7-5-15)19-12-13-24-22(25-19)26-20(30)14-32-23-28-27-21(31-23)17-8-10-18(11-9-17)29(2)3/h4-13H,14H2,1-3H3,(H,24,25,26,30)
AuxInfo	1/1/N:20,21,22,5,6,1,2,3,4,7,8,9,10,23,13,11,12,14,15,19,16,17,18,24,25,28,26,27,29,30,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s1d2;s3d4;s5d6;s7d8;s9s11;s12;;;;s13;;;s19;s10d17;d15s17;d16;d18s26;s17s19;s14s21s22;d19;s16s18;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;6.4301,6.7367,0;5.0276,7.7581,0;1.7349,-3.0003,0;-.0001,-3.0003,0;7.0218,7.5493,0;5.6193,8.5707,0;;0,1.0051,0;.8674,-1.4976,0;5.436,6.8452,0;.8674,-3.508,0;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;.8674,-4.508,0;8.2025,9.1732,0;6.8023,10.1928,0;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;7.2081,9.2788,0;1.7406,3.0051,0;5.1558,5.0808,0;4.3401,3.4976,0;2.1675,-1.7445,0;-.4328,-1.7445,0;6.6323,6.2795,0;4.5303,7.8101,0;2.1686,-3.249,0;-.4339,-3.249,0;7.5189,7.4951,0;5.4151,9.027,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,-4.508,0;.3674,-4.508,0;.8674,-5.008,0;8.1497,8.676,0;8.2553,9.6704,0;8.6997,9.1204,0;7.2593,10.3957,0;6.3453,9.9899,0;6.5995,10.6498,0;3.7214,2.5664,0;3.2239,3.4338,0;3.0346,1.2513,0;
Duplicates	CHEMBL5190626
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190626.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190626.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190626.sdf