CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104739 (4930)

Formula C₁₉H₁₅N₃O₂S

MW 349.41

InChIKey FFOZYVABYOGJIU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 5.2903

PSA 88.42

MR 99.0827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.86395

PM7_Total_Energy_ev -3859.80829

PM7_Electronic_Energy_ev -28500.34001

PM7_Dipole_Debye 5.17914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 355.01

PM7_COSMO_Volue_cubic_ang 398.88

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 3.079962897042716

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

SMILES c1ccc(cc1)c2csc(n2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES COc1cc(ccc1c1cnco1)Nc1scc(n1)c1ccccc1

InChI 1/C19H15N3O2S/c1-23-17-9-14(7-8-15(17)18-10-20-12-24-18)21-19-22-16(11-25-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H15N3O2S/c1-23-17-9-14(7-8-15(17)18-10-20-12-24-18)21-19-22-16(11-25-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,22)

AuxInfo 1/1/N:19,1,2,3,4,5,7,6,8,9,10,11,12,14,13,16,15,17,18,20,22,21,24,23,25/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;s6;s7d8;s8d13;d10s12;d9s13;;;s9d11;s16d18;s14s18;s11s17;s15s19;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;/rC:-2.9593,7.5222,0;-3.9536,7.4158,0;-2.3653,6.7177,0;-4.3581,6.4955,0;-2.7697,5.7975,0;-2.0024,.5855,0;-2.9537,.8941,0;-2.4229,2.546,0;;-5.1474,4.5523,0;1.3131,.9519,0;-3.7682,5.6817,0;-1.2577,1.2606,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-4.1706,4.7662,0;-.3065,.9519,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-3.6669,3.9007,0;-4.1202,2.1754,0;.5007,1.5426,0;-.7232,2.9159,0;-5.252,3.5576,0;-2.7581,7.9799,0;-4.2489,7.8193,0;-1.8684,6.7731,0;-4.8553,6.4424,0;-2.4727,5.3952,0;-1.8976,.0966,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;-5.52,4.8858,0;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 CHEMBL104739

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104739.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104739.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104739.sdf

Formula	C₁₉H₁₅N₃O₂S
MW	349.41
InChIKey	FFOZYVABYOGJIU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	5.2903
PSA	88.42
MR	99.0827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.86395
PM7_Total_Energy_ev	-3859.80829
PM7_Electronic_Energy_ev	-28500.34001
PM7_Dipole_Debye	5.17914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	355.01
PM7_COSMO_Volue_cubic_ang	398.88
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	3.079962897042716
OPENEYE_Name	~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-4-phenyl-thiazol-2-amine
SMILES	c1ccc(cc1)c2csc(n2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	COc1cc(ccc1c1cnco1)Nc1scc(n1)c1ccccc1
InChI	1/C19H15N3O2S/c1-23-17-9-14(7-8-15(17)18-10-20-12-24-18)21-19-22-16(11-25-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H15N3O2S/c1-23-17-9-14(7-8-15(17)18-10-20-12-24-18)21-19-22-16(11-25-19)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,22)
AuxInfo	1/1/N:19,1,2,3,4,5,7,6,8,9,10,11,12,14,13,16,15,17,18,20,22,21,24,23,25/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;s6;s7d8;s8d13;d10s12;d9s13;;;s9d11;s16d18;s14s18;s11s17;s15s19;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;/rC:-2.9593,7.5222,0;-3.9536,7.4158,0;-2.3653,6.7177,0;-4.3581,6.4955,0;-2.7697,5.7975,0;-2.0024,.5855,0;-2.9537,.8941,0;-2.4229,2.546,0;;-5.1474,4.5523,0;1.3131,.9519,0;-3.7682,5.6817,0;-1.2577,1.2606,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-4.1706,4.7662,0;-.3065,.9519,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-3.6669,3.9007,0;-4.1202,2.1754,0;.5007,1.5426,0;-.7232,2.9159,0;-5.252,3.5576,0;-2.7581,7.9799,0;-4.2489,7.8193,0;-1.8684,6.7731,0;-4.8553,6.4424,0;-2.4727,5.3952,0;-1.8976,.0966,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;-5.52,4.8858,0;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	CHEMBL104739
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104739.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104739.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104739.sdf