CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104282 (4435)

Formula C₁₈H₁₄N₄O₂S

MW 350.39

InChIKey FRTOGMHPMXMYQI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.6853

PSA 101.31

MR 96.8777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.70193

PM7_Total_Energy_ev -3908.97747

PM7_Electronic_Energy_ev -27776.83651

PM7_Dipole_Debye 7.05904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 357.4

PM7_COSMO_Volue_cubic_ang 389.38

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 6.862

PM7_Global_Hardness_ev 3.431

PM7_Global_Softness_ev 0.29146021568055963

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -0.85775

PM7_Electrophilicity_ev 3.8038299329641503

OPENEYE_Name ~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-5-phenyl-1,3,4-thiadiazol-2-amine

SMILES c1ccc(cc1)c2nnc(s2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES COc1cc(ccc1c1cnco1)Nc1nnc(s1)c1ccccc1

InChI 1/C18H14N4O2S/c1-23-15-9-13(7-8-14(15)16-10-19-11-24-16)20-18-22-21-17(25-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H14N4O2S/c1-23-15-9-13(7-8-14(15)16-10-19-11-24-16)20-18-22-21-17(25-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,22)

AuxInfo 1/1/N:18,1,2,3,4,5,7,6,8,9,10,11,13,12,14,15,16,17,19,22,20,21,24,23,25/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6;s7d8;s8d12;d9s12;s11;;;s9d10;d16;d17s20;s13s17;s10s15;s14s18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s22;/rC:-2.9656,7.5225,0;-3.9597,7.4143,0;-2.3701,6.7191,0;-4.3625,6.4933,0;-2.7729,5.7981,0;-2.0024,.5855,0;-2.9537,.8941,0;-2.4229,2.546,0;;1.3131,.9519,0;-3.7712,5.6805,0;-1.2577,1.2606,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.1719,4.7643,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-5.1499,4.5486,0;-5.2494,3.5521,0;-4.1202,2.1754,0;.5007,1.5426,0;-.7232,2.9159,0;-3.6647,3.8971,0;-2.7652,7.9806,0;-4.2557,7.8173,0;-1.8733,6.7753,0;-4.8596,6.4392,0;-2.4752,5.3964,0;-1.8976,.0966,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;

Duplicates CHEMBL104282

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104282.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104282.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104282.sdf

Formula	C₁₈H₁₄N₄O₂S
MW	350.39
InChIKey	FRTOGMHPMXMYQI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.6853
PSA	101.31
MR	96.8777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.70193
PM7_Total_Energy_ev	-3908.97747
PM7_Electronic_Energy_ev	-27776.83651
PM7_Dipole_Debye	7.05904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	357.4
PM7_COSMO_Volue_cubic_ang	389.38
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	6.862
PM7_Global_Hardness_ev	3.431
PM7_Global_Softness_ev	0.29146021568055963
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-0.85775
PM7_Electrophilicity_ev	3.8038299329641503
OPENEYE_Name	~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-5-phenyl-1,3,4-thiadiazol-2-amine
SMILES	c1ccc(cc1)c2nnc(s2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	COc1cc(ccc1c1cnco1)Nc1nnc(s1)c1ccccc1
InChI	1/C18H14N4O2S/c1-23-15-9-13(7-8-14(15)16-10-19-11-24-16)20-18-22-21-17(25-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H14N4O2S/c1-23-15-9-13(7-8-14(15)16-10-19-11-24-16)20-18-22-21-17(25-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,22)
AuxInfo	1/1/N:18,1,2,3,4,5,7,6,8,9,10,11,13,12,14,15,16,17,19,22,20,21,24,23,25/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6;s7d8;s8d12;d9s12;s11;;;s9d10;d16;d17s20;s13s17;s10s15;s14s18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s22;/rC:-2.9656,7.5225,0;-3.9597,7.4143,0;-2.3701,6.7191,0;-4.3625,6.4933,0;-2.7729,5.7981,0;-2.0024,.5855,0;-2.9537,.8941,0;-2.4229,2.546,0;;1.3131,.9519,0;-3.7712,5.6805,0;-1.2577,1.2606,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.1719,4.7643,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-5.1499,4.5486,0;-5.2494,3.5521,0;-4.1202,2.1754,0;.5007,1.5426,0;-.7232,2.9159,0;-3.6647,3.8971,0;-2.7652,7.9806,0;-4.2557,7.8173,0;-1.8733,6.7753,0;-4.8596,6.4392,0;-2.4752,5.3964,0;-1.8976,.0966,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;
Duplicates	CHEMBL104282
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104282.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104282.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104282.sdf