CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104822 (5023)

Formula C₂₂H₁₈N₂O₂

MW 342.4

InChIKey ZQQLNCSCNNENMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.8338

PSA 47.29

MR 103.411

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.50984

PM7_Total_Energy_ev -3906.18681

PM7_Electronic_Energy_ev -30026.28306

PM7_Dipole_Debye 4.87934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 367.59

PM7_COSMO_Volue_cubic_ang 415.7

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 2.58818281535649

OPENEYE_Name 3-methoxy-4-oxazol-5-yl-~{N}-(3-phenylphenyl)aniline

SMILES c1ccc(cc1)c2cccc(c2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES COc1cc(ccc1c1cnco1)Nc1cccc(c1)c1ccccc1

InChI 1/C22H18N2O2/c1-25-21-13-19(10-11-20(21)22-14-23-15-26-22)24-18-9-5-8-17(12-18)16-6-3-2-4-7-16/h2-15,24H,1H3

InChI_3D 1S/C22H18N2O2/c1-25-21-13-19(10-11-20(21)22-14-23-15-26-22)24-18-9-5-8-17(12-18)16-6-3-2-4-7-16/h2-15,24H,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,9,10,8,11,12,13,14,15,16,18,19,17,20,21,23,24,26,25/E:(3,4)(6,7)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;;;d5s6;s7d11s15;s8;d9s11;s10d12;s12d17;d13s17;;s13d14;s18s19;s14s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s24;/rC:-9.9869,1.5348,0;-9.7757,.5573,0;-9.2499,2.2107,0;-5.951,-.6614,0;-8.8178,.2526,0;-8.2919,1.906,0;-6.9026,-.3542,0;-2.0024,.5855,0;-5.2072,.0148,0;-2.9537,.8941,0;-6.3743,1.2986,0;-2.4229,2.546,0;;1.3131,.9519,0;-8.071,.9255,0;-7.1181,.6224,0;-1.2577,1.2606,0;-5.4151,.9982,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-.9344,3.8933,0;1.0014,0,0;-4.1202,2.1754,0;.5007,1.5426,0;-.7232,2.9159,0;-10.4634,1.6863,0;-10.1457,.221,0;-9.3576,2.699,0;-5.8454,-1.1501,0;-8.7122,-.2361,0;-7.9235,2.244,0;-7.2726,-.6905,0;-1.8976,.0966,0;-4.7314,-.1388,0;-3.3241,.5583,0;-6.482,1.7868,0;-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;-4.2265,2.664,0;

Duplicates CHEMBL104822

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104822.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104822.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104822.sdf

Formula	C₂₂H₁₈N₂O₂
MW	342.4
InChIKey	ZQQLNCSCNNENMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.8338
PSA	47.29
MR	103.411
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.50984
PM7_Total_Energy_ev	-3906.18681
PM7_Electronic_Energy_ev	-30026.28306
PM7_Dipole_Debye	4.87934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	367.59
PM7_COSMO_Volue_cubic_ang	415.7
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	2.58818281535649
OPENEYE_Name	3-methoxy-4-oxazol-5-yl-~{N}-(3-phenylphenyl)aniline
SMILES	c1ccc(cc1)c2cccc(c2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	COc1cc(ccc1c1cnco1)Nc1cccc(c1)c1ccccc1
InChI	1/C22H18N2O2/c1-25-21-13-19(10-11-20(21)22-14-23-15-26-22)24-18-9-5-8-17(12-18)16-6-3-2-4-7-16/h2-15,24H,1H3
InChI_3D	1S/C22H18N2O2/c1-25-21-13-19(10-11-20(21)22-14-23-15-26-22)24-18-9-5-8-17(12-18)16-6-3-2-4-7-16/h2-15,24H,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,9,10,8,11,12,13,14,15,16,18,19,17,20,21,23,24,26,25/E:(3,4)(6,7)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;;;;d5s6;s7d11s15;s8;d9s11;s10d12;s12d17;d13s17;;s13d14;s18s19;s14s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s24;/rC:-9.9869,1.5348,0;-9.7757,.5573,0;-9.2499,2.2107,0;-5.951,-.6614,0;-8.8178,.2526,0;-8.2919,1.906,0;-6.9026,-.3542,0;-2.0024,.5855,0;-5.2072,.0148,0;-2.9537,.8941,0;-6.3743,1.2986,0;-2.4229,2.546,0;;1.3131,.9519,0;-8.071,.9255,0;-7.1181,.6224,0;-1.2577,1.2606,0;-5.4151,.9982,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-.9344,3.8933,0;1.0014,0,0;-4.1202,2.1754,0;.5007,1.5426,0;-.7232,2.9159,0;-10.4634,1.6863,0;-10.1457,.221,0;-9.3576,2.699,0;-5.8454,-1.1501,0;-8.7122,-.2361,0;-7.9235,2.244,0;-7.2726,-.6905,0;-1.8976,.0966,0;-4.7314,-.1388,0;-3.3241,.5583,0;-6.482,1.7868,0;-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;-4.2265,2.664,0;
Duplicates	CHEMBL104822
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104822.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104822.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104822.sdf