CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187405 (2529314)

Formula C₂₁H₁₆FN₅O₃S

MW 437.45

InChIKey GTFZUGIDPWUBAZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

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 3.67

logP 4.1451

PSA 128.33

MR 112.765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.37348

PM7_Total_Energy_ev -5252.03571

PM7_Electronic_Energy_ev -43534.07004

PM7_Dipole_Debye 6.49387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 387.07

PM7_COSMO_Volue_cubic_ang 489.26

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.164471902017291

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

SMILES c1cc(ccc1c2nnc(o2)SCC(=O)Nc3nccc(n3)c4ccc(cc4)F)OC

Canonical_SMILES COc1ccc(cc1)c1nnc(o1)SCC(=O)Nc1nccc(n1)c1ccc(cc1)F

InChI 1/C21H16FN5O3S/c1-29-16-8-4-14(5-9-16)19-26-27-21(30-19)31-12-18(28)25-20-23-11-10-17(24-20)13-2-6-15(22)7-3-13/h2-11H,12H2,1H3,(H,23,24,25,28)/f/h25H

InChI_3D 1S/C21H16FN5O3S/c1-29-16-8-4-14(5-9-16)19-26-27-21(30-19)31-12-18(28)25-20-23-11-10-17(24-20)13-2-6-15(22)7-3-13/h2-11H,12H2,1H3,(H,23,24,25,28)

AuxInfo 1/1/N:20,3,4,1,2,7,8,5,6,9,10,21,11,12,14,13,15,19,16,17,18,30,22,23,26,24,25,27,29,28,31/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s3d4;s1d2;s5d6;s7d8;s9s11;s12;;;;;s19;s10d17;d15s17;d16;d18s24;s17s19;d19;s16s18;s13s20;s14;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s26;/rC:8.1913,3.6658,0;8.3646,1.9394,0;1.7349,-1.9951,0;-.0001,-1.9951,0;9.1915,3.7661,0;9.3648,2.0398,0;1.7349,-3.0003,0;-.0001,-3.0003,0;;0,1.0051,0;.8674,-1.4976,0;7.783,2.7529,0;9.7833,2.9537,0;.8674,-3.508,0;.8674,-.4976,0;6.788,2.6531,0;1.7348,1.0051,0;5.2047,2.9951,0;2.6052,2.5026,0;11.1893,3.9651,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;6.2822,1.7886,0;5.3033,2,0;2.6023,1.5026,0;1.7406,3.0051,0;6.1185,3.4021,0;10.7783,3.0535,0;.8674,-4.508,0;4.3401,3.4976,0;7.8988,4.0712,0;8.1584,1.4839,0;2.1675,-1.7445,0;-.4328,-1.7445,0;9.3957,4.2226,0;9.6556,1.6331,0;2.1686,-3.249,0;-.4339,-3.249,0;-.4327,-.2506,0;-.4337,1.2538,0;10.7335,4.1707,0;11.6451,3.7596,0;11.3949,4.4209,0;3.2239,3.4338,0;3.7214,2.5664,0;3.0346,1.2513,0;

Duplicates CHEMBL5187405

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187405.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187405.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187405.sdf

Formula	C₂₁H₁₆FN₅O₃S
MW	437.45
InChIKey	GTFZUGIDPWUBAZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
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	3.67
logP	4.1451
PSA	128.33
MR	112.765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.37348
PM7_Total_Energy_ev	-5252.03571
PM7_Electronic_Energy_ev	-43534.07004
PM7_Dipole_Debye	6.49387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	387.07
PM7_COSMO_Volue_cubic_ang	489.26
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.164471902017291
OPENEYE_Name	~{N}-[4-(4-fluorophenyl)pyrimidin-2-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILES	c1cc(ccc1c2nnc(o2)SCC(=O)Nc3nccc(n3)c4ccc(cc4)F)OC
Canonical_SMILES	COc1ccc(cc1)c1nnc(o1)SCC(=O)Nc1nccc(n1)c1ccc(cc1)F
InChI	1/C21H16FN5O3S/c1-29-16-8-4-14(5-9-16)19-26-27-21(30-19)31-12-18(28)25-20-23-11-10-17(24-20)13-2-6-15(22)7-3-13/h2-11H,12H2,1H3,(H,23,24,25,28)/f/h25H
InChI_3D	1S/C21H16FN5O3S/c1-29-16-8-4-14(5-9-16)19-26-27-21(30-19)31-12-18(28)25-20-23-11-10-17(24-20)13-2-6-15(22)7-3-13/h2-11H,12H2,1H3,(H,23,24,25,28)
AuxInfo	1/1/N:20,3,4,1,2,7,8,5,6,9,10,21,11,12,14,13,15,19,16,17,18,30,22,23,26,24,25,27,29,28,31/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s3d4;s1d2;s5d6;s7d8;s9s11;s12;;;;;s19;s10d17;d15s17;d16;d18s24;s17s19;d19;s16s18;s13s20;s14;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s26;/rC:8.1913,3.6658,0;8.3646,1.9394,0;1.7349,-1.9951,0;-.0001,-1.9951,0;9.1915,3.7661,0;9.3648,2.0398,0;1.7349,-3.0003,0;-.0001,-3.0003,0;;0,1.0051,0;.8674,-1.4976,0;7.783,2.7529,0;9.7833,2.9537,0;.8674,-3.508,0;.8674,-.4976,0;6.788,2.6531,0;1.7348,1.0051,0;5.2047,2.9951,0;2.6052,2.5026,0;11.1893,3.9651,0;3.4726,3.0001,0;.8674,1.5126,0;1.7348,0,0;6.2822,1.7886,0;5.3033,2,0;2.6023,1.5026,0;1.7406,3.0051,0;6.1185,3.4021,0;10.7783,3.0535,0;.8674,-4.508,0;4.3401,3.4976,0;7.8988,4.0712,0;8.1584,1.4839,0;2.1675,-1.7445,0;-.4328,-1.7445,0;9.3957,4.2226,0;9.6556,1.6331,0;2.1686,-3.249,0;-.4339,-3.249,0;-.4327,-.2506,0;-.4337,1.2538,0;10.7335,4.1707,0;11.6451,3.7596,0;11.3949,4.4209,0;3.2239,3.4338,0;3.7214,2.5664,0;3.0346,1.2513,0;
Duplicates	CHEMBL5187405
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187405.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187405.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187405.sdf