CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192666 (2535079)

Formula C₂₂H₁₇ClN₂O₃

MW 392.84

InChIKey FLGRNWVSQKCHDU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 5.09

logP 5.411

PSA 64.36

MR 109.747

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.8793

PM7_Total_Energy_ev -4455.60439

PM7_Electronic_Energy_ev -33519.76474

PM7_Dipole_Debye 1.89883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 408.54

PM7_COSMO_Volue_cubic_ang 443.29

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.423588130864824

OPENEYE_Name ~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide

SMILES c1cc(cc(c1)NC(=O)Cc2cccc(c2)OC)c3nc4cc(ccc4o3)Cl

Canonical_SMILES COc1cccc(c1)CC(=O)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl

InChI 1/C22H17ClN2O3/c1-27-18-7-2-4-14(10-18)11-21(26)24-17-6-3-5-15(12-17)22-25-19-13-16(23)8-9-20(19)28-22/h2-10,12-13H,11H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H17ClN2O3/c1-27-18-7-2-4-14(10-18)11-21(26)24-17-6-3-5-15(12-17)22-25-19-13-16(23)8-9-20(19)28-22/h2-10,12-13H,11H2,1H3,(H,24,26)

AuxInfo 1/1/N:21,2,1,4,3,5,7,8,6,10,22,9,11,13,12,18,15,17,14,16,20,19,28,24,23,25,27,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d6;;;;s3d9;s4d10;s11;d5s9;s6d14;d7s10;s8d11;s12;;;s13s20;s14d19;s15s20;d20;s16s19;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;/rC:5.7871,-.3672,0;9.8034,4.8345,0;4.7871,-.3629,0;9.2984,3.9714,0;6.291,.5026,0;.868,1.5138,0;9.3033,5.7065,0;0,1.0058,0;4.7896,1.3722,0;7.7982,4.8433,0;.868,-.4978,0;4.2858,.5024,0;8.2984,3.9713,0;1.736,-.0012,0;5.7947,1.3767,0;1.736,1.0058,0;8.2982,5.7153,0;;3.2858,.5023,0;7.296,2.2407,0;6.8006,6.5856,0;7.7972,3.106,0;2.6938,-.3125,0;6.296,2.242,0;7.7947,1.3739,0;2.6938,1.3169,0;7.8006,6.5827,0;-.8653,-.5013,0;6.0359,-.801,0;10.3034,4.8324,0;4.5365,-.7956,0;9.5472,3.5376,0;6.791,.5004,0;.868,2.0138,0;9.5558,6.138,0;-.4337,1.2545,0;4.5389,1.8048,0;7.2982,4.8432,0;.8677,-.9978,0;6.7992,6.0856,0;6.802,7.0856,0;6.3006,6.587,0;7.3645,3.3566,0;8.2298,2.8554,0;6.0466,2.6754,0;

Duplicates CHEMBL5192666

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192666.sdf

Formula	C₂₂H₁₇ClN₂O₃
MW	392.84
InChIKey	FLGRNWVSQKCHDU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	5.09
logP	5.411
PSA	64.36
MR	109.747
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.8793
PM7_Total_Energy_ev	-4455.60439
PM7_Electronic_Energy_ev	-33519.76474
PM7_Dipole_Debye	1.89883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	408.54
PM7_COSMO_Volue_cubic_ang	443.29
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.423588130864824
OPENEYE_Name	~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
SMILES	c1cc(cc(c1)NC(=O)Cc2cccc(c2)OC)c3nc4cc(ccc4o3)Cl
Canonical_SMILES	COc1cccc(c1)CC(=O)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl
InChI	1/C22H17ClN2O3/c1-27-18-7-2-4-14(10-18)11-21(26)24-17-6-3-5-15(12-17)22-25-19-13-16(23)8-9-20(19)28-22/h2-10,12-13H,11H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H17ClN2O3/c1-27-18-7-2-4-14(10-18)11-21(26)24-17-6-3-5-15(12-17)22-25-19-13-16(23)8-9-20(19)28-22/h2-10,12-13H,11H2,1H3,(H,24,26)
AuxInfo	1/1/N:21,2,1,4,3,5,7,8,6,10,22,9,11,13,12,18,15,17,14,16,20,19,28,24,23,25,27,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d6;;;;s3d9;s4d10;s11;d5s9;s6d14;d7s10;s8d11;s12;;;s13s20;s14d19;s15s20;d20;s16s19;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;/rC:5.7871,-.3672,0;9.8034,4.8345,0;4.7871,-.3629,0;9.2984,3.9714,0;6.291,.5026,0;.868,1.5138,0;9.3033,5.7065,0;0,1.0058,0;4.7896,1.3722,0;7.7982,4.8433,0;.868,-.4978,0;4.2858,.5024,0;8.2984,3.9713,0;1.736,-.0012,0;5.7947,1.3767,0;1.736,1.0058,0;8.2982,5.7153,0;;3.2858,.5023,0;7.296,2.2407,0;6.8006,6.5856,0;7.7972,3.106,0;2.6938,-.3125,0;6.296,2.242,0;7.7947,1.3739,0;2.6938,1.3169,0;7.8006,6.5827,0;-.8653,-.5013,0;6.0359,-.801,0;10.3034,4.8324,0;4.5365,-.7956,0;9.5472,3.5376,0;6.791,.5004,0;.868,2.0138,0;9.5558,6.138,0;-.4337,1.2545,0;4.5389,1.8048,0;7.2982,4.8432,0;.8677,-.9978,0;6.7992,6.0856,0;6.802,7.0856,0;6.3006,6.587,0;7.3645,3.3566,0;8.2298,2.8554,0;6.0466,2.6754,0;
Duplicates	CHEMBL5192666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192666.sdf