CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190464 (2532690)

Formula C₂₃H₂₀N₂O₂

MW 356.42

InChIKey GZIZZJRGVGTFIZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.3658

PSA 55.13

MR 108.177

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.02518

PM7_Total_Energy_ev -4057.44831

PM7_Electronic_Energy_ev -31280.47295

PM7_Dipole_Debye 3.5015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 394.82

PM7_COSMO_Volue_cubic_ang 428.83

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.080525872856964

OPENEYE_Name ~{N}-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(p-tolyl)acetamide

SMILES c1cc(cc(c1)NC(=O)Cc2ccc(cc2)C)c3nc4cc(ccc4o3)C

Canonical_SMILES O=C(Cc1ccc(cc1)C)Nc1cccc(c1)c1oc2c(n1)cc(cc2)C

InChI 1/C23H20N2O2/c1-15-6-9-17(10-7-15)13-22(26)24-19-5-3-4-18(14-19)23-25-20-12-16(2)8-11-21(20)27-23/h3-12,14H,13H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H20N2O2/c1-15-6-9-17(10-7-15)13-22(26)24-19-5-3-4-18(14-19)23-25-20-12-16(2)8-11-21(20)27-23/h3-12,14H,13H2,1-2H3,(H,24,26)

AuxInfo 1/1/N:21,22,1,2,8,3,4,7,5,6,9,11,23,10,13,15,14,12,17,16,18,20,19,25,24,26,27/E:(6,7)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;d7;;;s2d10;s3d4;s5d6;s7d11;s11;d8s10;s9d16;s12;;s13;s15;s14s20;s16d19;s17s20;d20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:5.787,1.3721,0;4.787,1.3677,0;9.8078,-3.8403,0;8.3066,-4.7101,0;9.3039,-2.9705,0;7.8027,-3.8403,0;0,1.0058,0;6.291,.5024,0;.868,1.5138,0;4.7897,-.3674,0;.868,-.4978,0;4.2858,.5024,0;9.3066,-4.7057,0;8.2988,-2.9661,0;;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.2962,-1.2356,0;9.8079,-5.5709,0;-.8653,-.5013,0;7.7975,-2.1009,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;6.0358,1.8059,0;4.5364,1.8003,0;10.3078,-3.8403,0;8.0579,-5.1438,0;9.5545,-2.5379,0;7.3027,-3.8425,0;-.4337,1.2545,0;6.791,.5046,0;.868,2.0138,0;4.5391,-.8001,0;.8677,-.9978,0;9.3753,-5.8216,0;10.2405,-5.3203,0;10.0586,-6.0036,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.2301,-1.8502,0;7.3648,-2.3515,0;6.0468,-1.6705,0;

Duplicates CHEMBL5190464

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190464.sdf

Formula	C₂₃H₂₀N₂O₂
MW	356.42
InChIKey	GZIZZJRGVGTFIZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.3658
PSA	55.13
MR	108.177
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.02518
PM7_Total_Energy_ev	-4057.44831
PM7_Electronic_Energy_ev	-31280.47295
PM7_Dipole_Debye	3.5015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	394.82
PM7_COSMO_Volue_cubic_ang	428.83
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.080525872856964
OPENEYE_Name	~{N}-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(p-tolyl)acetamide
SMILES	c1cc(cc(c1)NC(=O)Cc2ccc(cc2)C)c3nc4cc(ccc4o3)C
Canonical_SMILES	O=C(Cc1ccc(cc1)C)Nc1cccc(c1)c1oc2c(n1)cc(cc2)C
InChI	1/C23H20N2O2/c1-15-6-9-17(10-7-15)13-22(26)24-19-5-3-4-18(14-19)23-25-20-12-16(2)8-11-21(20)27-23/h3-12,14H,13H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H20N2O2/c1-15-6-9-17(10-7-15)13-22(26)24-19-5-3-4-18(14-19)23-25-20-12-16(2)8-11-21(20)27-23/h3-12,14H,13H2,1-2H3,(H,24,26)
AuxInfo	1/1/N:21,22,1,2,8,3,4,7,5,6,9,11,23,10,13,15,14,12,17,16,18,20,19,25,24,26,27/E:(6,7)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;d7;;;s2d10;s3d4;s5d6;s7d11;s11;d8s10;s9d16;s12;;s13;s15;s14s20;s16d19;s17s20;d20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:5.787,1.3721,0;4.787,1.3677,0;9.8078,-3.8403,0;8.3066,-4.7101,0;9.3039,-2.9705,0;7.8027,-3.8403,0;0,1.0058,0;6.291,.5024,0;.868,1.5138,0;4.7897,-.3674,0;.868,-.4978,0;4.2858,.5024,0;9.3066,-4.7057,0;8.2988,-2.9661,0;;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.2962,-1.2356,0;9.8079,-5.5709,0;-.8653,-.5013,0;7.7975,-2.1009,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;6.0358,1.8059,0;4.5364,1.8003,0;10.3078,-3.8403,0;8.0579,-5.1438,0;9.5545,-2.5379,0;7.3027,-3.8425,0;-.4337,1.2545,0;6.791,.5046,0;.868,2.0138,0;4.5391,-.8001,0;.8677,-.9978,0;9.3753,-5.8216,0;10.2405,-5.3203,0;10.0586,-6.0036,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;8.2301,-1.8502,0;7.3648,-2.3515,0;6.0468,-1.6705,0;
Duplicates	CHEMBL5190464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190464.sdf