CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104051 (4176)

Formula C₁₈H₁₄N₄O₃

MW 334.33

InChIKey ZMSUGHXUIUMWET-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 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 4.2168

PSA 86.21

MR 91.2667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.89989

PM7_Total_Energy_ev -4026.67497

PM7_Electronic_Energy_ev -28253.08547

PM7_Dipole_Debye 6.99432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 348.66

PM7_COSMO_Volue_cubic_ang 377.62

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.293870407320765

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

SMILES c1ccc(cc1)c2nc(no2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES COc1cc(ccc1c1cnco1)Nc1noc(n1)c1ccccc1

InChI 1/C18H14N4O3/c1-23-15-9-13(7-8-14(15)16-10-19-11-24-16)20-18-21-17(25-22-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H14N4O3/c1-23-15-9-13(7-8-14(15)16-10-19-11-24-16)20-18-21-17(25-22-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,22)

AuxInfo 1/1/N:18,1,2,3,4,5,7,6,8,9,10,11,13,12,14,15,16,17,19,22,20,21,25,23,24/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6;s7d8;s8d12;d9s12;s11;;;s9d10;d16s17;d17;s13s17;s10s15;s16s21;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s22;/rC:-2.9549,7.516,0;-3.9495,7.4112,0;-2.3622,6.7106,0;-4.3554,6.4917,0;-2.7682,5.791,0;-2.0024,.5855,0;-2.9537,.8941,0;-2.4229,2.546,0;;1.3131,.9519,0;-3.7668,5.6769,0;-1.2577,1.2606,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.1707,4.762,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-3.6653,3.8992,0;-5.2502,3.5544,0;-4.1202,2.1754,0;.5007,1.5426,0;-5.1492,4.5539,0;-.7232,2.9159,0;-2.753,7.9735,0;-4.244,7.8152,0;-1.8652,6.7651,0;-4.8526,6.4393,0;-2.4718,5.3883,0;-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 CHEMBL104051

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104051.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104051.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104051.sdf

Formula	C₁₈H₁₄N₄O₃
MW	334.33
InChIKey	ZMSUGHXUIUMWET-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	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	4.2168
PSA	86.21
MR	91.2667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.89989
PM7_Total_Energy_ev	-4026.67497
PM7_Electronic_Energy_ev	-28253.08547
PM7_Dipole_Debye	6.99432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	348.66
PM7_COSMO_Volue_cubic_ang	377.62
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.293870407320765
OPENEYE_Name	~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-5-phenyl-1,2,4-oxadiazol-3-amine
SMILES	c1ccc(cc1)c2nc(no2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	COc1cc(ccc1c1cnco1)Nc1noc(n1)c1ccccc1
InChI	1/C18H14N4O3/c1-23-15-9-13(7-8-14(15)16-10-19-11-24-16)20-18-21-17(25-22-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H14N4O3/c1-23-15-9-13(7-8-14(15)16-10-19-11-24-16)20-18-21-17(25-22-18)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,22)
AuxInfo	1/1/N:18,1,2,3,4,5,7,6,8,9,10,11,13,12,14,15,16,17,19,22,20,21,25,23,24/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;s6;s7d8;s8d12;d9s12;s11;;;s9d10;d16s17;d17;s13s17;s10s15;s16s21;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s22;/rC:-2.9549,7.516,0;-3.9495,7.4112,0;-2.3622,6.7106,0;-4.3554,6.4917,0;-2.7682,5.791,0;-2.0024,.5855,0;-2.9537,.8941,0;-2.4229,2.546,0;;1.3131,.9519,0;-3.7668,5.6769,0;-1.2577,1.2606,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.1707,4.762,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-3.6653,3.8992,0;-5.2502,3.5544,0;-4.1202,2.1754,0;.5007,1.5426,0;-5.1492,4.5539,0;-.7232,2.9159,0;-2.753,7.9735,0;-4.244,7.8152,0;-1.8652,6.7651,0;-4.8526,6.4393,0;-2.4718,5.3883,0;-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	CHEMBL104051
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104051.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104051.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104051.sdf