CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186756 (2528629)

Formula C₂₂H₁₇ClN₂O₃

MW 392.84

InChIKey UWKMOVXANPSFTC-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 -26.54722

PM7_Total_Energy_ev -4455.60104

PM7_Electronic_Energy_ev -34307.6968

PM7_Dipole_Debye 1.85304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 396.44

PM7_COSMO_Volue_cubic_ang 446.9

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 3.3738596761757904

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

SMILES c1ccc(c(c1)CC(=O)Nc2cccc(c2)c3nc4cc(ccc4o3)Cl)OC

Canonical_SMILES COc1ccccc1CC(=O)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl

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

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

AuxInfo 1/1/N:21,1,2,3,5,4,6,8,9,7,10,22,11,13,12,18,15,14,17,16,20,19,28,24,23,25,27,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;;s2;d7;;;s4d10;d5;s11;d6s10;s7d14;d8s13;s9d11;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:9.8048,4.8323,0;9.3111,5.7019,0;5.7871,-.3672,0;4.7871,-.3629,0;9.3036,3.9669,0;6.291,.5026,0;.868,1.5138,0;8.3059,5.7063,0;0,1.0058,0;4.7896,1.3722,0;.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;7.7944,4.841,0;;3.2858,.5023,0;7.296,2.2407,0;6.2982,5.7135,0;7.7972,3.106,0;2.6938,-.3125,0;6.296,2.242,0;7.7947,1.3739,0;2.6938,1.3169,0;6.7944,4.8453,0;-.8653,-.5013,0;10.3048,4.8301,0;9.5636,6.1335,0;6.0359,-.801,0;4.5365,-.7956,0;9.5523,3.5332,0;6.791,.5004,0;.868,2.0138,0;8.0591,6.1411,0;-.4337,1.2545,0;4.5389,1.8048,0;.8677,-.9978,0;5.8641,5.4654,0;6.7323,5.9617,0;6.0501,6.1476,0;7.3645,3.3566,0;8.2298,2.8554,0;6.0466,2.6754,0;

Duplicates CHEMBL5186756

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186756.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186756.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186756.sdf

Formula	C₂₂H₁₇ClN₂O₃
MW	392.84
InChIKey	UWKMOVXANPSFTC-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	-26.54722
PM7_Total_Energy_ev	-4455.60104
PM7_Electronic_Energy_ev	-34307.6968
PM7_Dipole_Debye	1.85304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	396.44
PM7_COSMO_Volue_cubic_ang	446.9
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	3.3738596761757904
OPENEYE_Name	~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
SMILES	c1ccc(c(c1)CC(=O)Nc2cccc(c2)c3nc4cc(ccc4o3)Cl)OC
Canonical_SMILES	COc1ccccc1CC(=O)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl
InChI	1/C22H17ClN2O3/c1-27-19-8-3-2-5-14(19)12-21(26)24-17-7-4-6-15(11-17)22-25-18-13-16(23)9-10-20(18)28-22/h2-11,13H,12H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H17ClN2O3/c1-27-19-8-3-2-5-14(19)12-21(26)24-17-7-4-6-15(11-17)22-25-18-13-16(23)9-10-20(18)28-22/h2-11,13H,12H2,1H3,(H,24,26)
AuxInfo	1/1/N:21,1,2,3,5,4,6,8,9,7,10,22,11,13,12,18,15,14,17,16,20,19,28,24,23,25,27,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;;s2;d7;;;s4d10;d5;s11;d6s10;s7d14;d8s13;s9d11;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:9.8048,4.8323,0;9.3111,5.7019,0;5.7871,-.3672,0;4.7871,-.3629,0;9.3036,3.9669,0;6.291,.5026,0;.868,1.5138,0;8.3059,5.7063,0;0,1.0058,0;4.7896,1.3722,0;.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;7.7944,4.841,0;;3.2858,.5023,0;7.296,2.2407,0;6.2982,5.7135,0;7.7972,3.106,0;2.6938,-.3125,0;6.296,2.242,0;7.7947,1.3739,0;2.6938,1.3169,0;6.7944,4.8453,0;-.8653,-.5013,0;10.3048,4.8301,0;9.5636,6.1335,0;6.0359,-.801,0;4.5365,-.7956,0;9.5523,3.5332,0;6.791,.5004,0;.868,2.0138,0;8.0591,6.1411,0;-.4337,1.2545,0;4.5389,1.8048,0;.8677,-.9978,0;5.8641,5.4654,0;6.7323,5.9617,0;6.0501,6.1476,0;7.3645,3.3566,0;8.2298,2.8554,0;6.0466,2.6754,0;
Duplicates	CHEMBL5186756
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186756.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186756.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186756.sdf