CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187874 (2529813)

Formula C₁₉H₂₁N₃O₂

MW 323.39

InChIKey KZOMOGCKRDNLMQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

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 4.51

logP 4.8593

PSA 60.18

MR 95.0397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.59545

PM7_Total_Energy_ev -3764.76117

PM7_Electronic_Energy_ev -27691.04649

PM7_Dipole_Debye 4.76741

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 360.51

PM7_COSMO_Volue_cubic_ang 398.13

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 2.7871059375792946

OPENEYE_Name 5-(4-~{tert}-butylphenyl)-~{N}-(3-methoxyphenyl)-1,3,4-oxadiazol-2-amine

SMILES c1cc(cc(c1)OC)Nc2nnc(o2)c3ccc(cc3)C(C)(C)C

Canonical_SMILES COc1cccc(c1)Nc1nnc(o1)c1ccc(cc1)C(C)(C)C

InChI 1/C19H21N3O2/c1-19(2,3)14-10-8-13(9-11-14)17-21-22-18(24-17)20-15-6-5-7-16(12-15)23-4/h5-12H,1-4H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H21N3O2/c1-19(2,3)14-10-8-13(9-11-14)17-21-22-18(24-17)20-15-6-5-7-16(12-15)23-4/h5-12H,1-4H3,(H,20,22)

AuxInfo 1/1/N:15,16,17,18,1,6,7,2,3,4,5,8,9,10,11,12,13,14,19,22,20,21,24,23/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s9;;;;;;s10s15s16s17;d13;d14s20;s11s14;s13s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:-5.0113,-.7198,0;1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-4.2655,-.0536,0;-4.8033,-1.7032,0;-3.1059,-1.3443,0;.9515,.3077,0;2.8644,.9263,0;-3.3139,-.3608,0;-3.8496,-2.0205,0;;-1.6198,0,0;4.1235,.2824,0;3.5082,2.1854,0;4.7673,1.5416,0;-4.3865,-3.6672,0;3.8159,1.2339,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;-3.6427,-2.9988,0;-5.4865,-.5641,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.369,.4356,0;-5.1762,-2.0363,0;-2.6301,-1.4979,0;3.6478,.1286,0;4.5993,.4363,0;4.2774,-.1933,0;3.9839,2.3393,0;3.0324,2.0316,0;3.3543,2.6612,0;4.9212,1.0659,0;4.6135,2.0174,0;5.2431,1.6955,0;-4.7207,-3.2953,0;-4.0523,-4.0391,0;-4.7584,-4.0014,0;-2.6751,.7977,0;

Duplicates CHEMBL5187874

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187874.sdf

Formula	C₁₉H₂₁N₃O₂
MW	323.39
InChIKey	KZOMOGCKRDNLMQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
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	4.51
logP	4.8593
PSA	60.18
MR	95.0397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.59545
PM7_Total_Energy_ev	-3764.76117
PM7_Electronic_Energy_ev	-27691.04649
PM7_Dipole_Debye	4.76741
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	360.51
PM7_COSMO_Volue_cubic_ang	398.13
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	2.7871059375792946
OPENEYE_Name	5-(4-~{tert}-butylphenyl)-~{N}-(3-methoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILES	c1cc(cc(c1)OC)Nc2nnc(o2)c3ccc(cc3)C(C)(C)C
Canonical_SMILES	COc1cccc(c1)Nc1nnc(o1)c1ccc(cc1)C(C)(C)C
InChI	1/C19H21N3O2/c1-19(2,3)14-10-8-13(9-11-14)17-21-22-18(24-17)20-15-6-5-7-16(12-15)23-4/h5-12H,1-4H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H21N3O2/c1-19(2,3)14-10-8-13(9-11-14)17-21-22-18(24-17)20-15-6-5-7-16(12-15)23-4/h5-12H,1-4H3,(H,20,22)
AuxInfo	1/1/N:15,16,17,18,1,6,7,2,3,4,5,8,9,10,11,12,13,14,19,22,20,21,24,23/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s9;;;;;;s10s15s16s17;d13;d14s20;s11s14;s13s14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:-5.0113,-.7198,0;1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-4.2655,-.0536,0;-4.8033,-1.7032,0;-3.1059,-1.3443,0;.9515,.3077,0;2.8644,.9263,0;-3.3139,-.3608,0;-3.8496,-2.0205,0;;-1.6198,0,0;4.1235,.2824,0;3.5082,2.1854,0;4.7673,1.5416,0;-4.3865,-3.6672,0;3.8159,1.2339,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;-3.6427,-2.9988,0;-5.4865,-.5641,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.369,.4356,0;-5.1762,-2.0363,0;-2.6301,-1.4979,0;3.6478,.1286,0;4.5993,.4363,0;4.2774,-.1933,0;3.9839,2.3393,0;3.0324,2.0316,0;3.3543,2.6612,0;4.9212,1.0659,0;4.6135,2.0174,0;5.2431,1.6955,0;-4.7207,-3.2953,0;-4.0523,-4.0391,0;-4.7584,-4.0014,0;-2.6751,.7977,0;
Duplicates	CHEMBL5187874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187874.sdf