CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198913 (2541866)

Formula C₂₂H₁₈N₂O₃

MW 358.4

InChIKey JWKQDVHPPJXAHK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

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 0

XLogP3 0

XLogP 4.47

logP 4.7576

PSA 64.36

MR 104.737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.25897

PM7_Total_Energy_ev -4202.095

PM7_Electronic_Energy_ev -32414.27589

PM7_Dipole_Debye 3.8235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 377.15

PM7_COSMO_Volue_cubic_ang 423.58

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 3.077198912493677

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

SMILES c1ccc(c(c1)CC(=O)Nc2cccc(c2)c3nc4ccccc4o3)OC

Canonical_SMILES COc1ccccc1CC(=O)Nc1cccc(c1)c1nc2c(o1)cccc2

InChI 1/C22H18N2O3/c1-26-19-11-4-2-7-15(19)14-21(25)23-17-9-6-8-16(13-17)22-24-18-10-3-5-12-20(18)27-22/h2-13H,14H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H18N2O3/c1-26-19-11-4-2-7-15(19)14-21(25)23-17-9-6-8-16(13-17)22-24-18-10-3-5-12-20(18)27-22/h2-13H,14H2,1H3,(H,23,25)

AuxInfo 1/1/N:21,1,2,4,3,5,7,6,9,8,11,10,12,22,14,13,16,15,18,17,20,19,24,23,25,27,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;s1;s2;s5;s3;s4;;s6d12;d7;d8;d9s12;d10s15;d11s14;s13;;;s14s20;s15d19;s16s20;d20;s17s19;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;/rC:9.8048,4.8323,0;;0,1.0058,0;9.3111,5.7019,0;5.7871,-.3672,0;4.7871,-.3629,0;9.3036,3.9669,0;.868,-.4978,0;6.291,.5026,0;.868,1.5138,0;8.3059,5.7063,0;4.7896,1.3722,0;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;10.3048,4.8301,0;-.4327,-.2506,0;-.4337,1.2545,0;9.5636,6.1335,0;6.0359,-.801,0;4.5365,-.7956,0;9.5523,3.5332,0;.8677,-.9978,0;6.791,.5004,0;.868,2.0138,0;8.0591,6.1411,0;4.5389,1.8048,0;6.7323,5.9617,0;5.8641,5.4654,0;6.0501,6.1476,0;7.3645,3.3566,0;8.2298,2.8554,0;6.0466,2.6754,0;

Duplicates CHEMBL5198913

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198913.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198913.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198913.sdf

Formula	C₂₂H₁₈N₂O₃
MW	358.4
InChIKey	JWKQDVHPPJXAHK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
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	0
XLogP3	0
XLogP	4.47
logP	4.7576
PSA	64.36
MR	104.737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.25897
PM7_Total_Energy_ev	-4202.095
PM7_Electronic_Energy_ev	-32414.27589
PM7_Dipole_Debye	3.8235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	377.15
PM7_COSMO_Volue_cubic_ang	423.58
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	3.077198912493677
OPENEYE_Name	~{N}-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
SMILES	c1ccc(c(c1)CC(=O)Nc2cccc(c2)c3nc4ccccc4o3)OC
Canonical_SMILES	COc1ccccc1CC(=O)Nc1cccc(c1)c1nc2c(o1)cccc2
InChI	1/C22H18N2O3/c1-26-19-11-4-2-7-15(19)14-21(25)23-17-9-6-8-16(13-17)22-24-18-10-3-5-12-20(18)27-22/h2-13H,14H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H18N2O3/c1-26-19-11-4-2-7-15(19)14-21(25)23-17-9-6-8-16(13-17)22-24-18-10-3-5-12-20(18)27-22/h2-13H,14H2,1H3,(H,23,25)
AuxInfo	1/1/N:21,1,2,4,3,5,7,6,9,8,11,10,12,22,14,13,16,15,18,17,20,19,24,23,25,27,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;s1;s2;s5;s3;s4;;s6d12;d7;d8;d9s12;d10s15;d11s14;s13;;;s14s20;s15d19;s16s20;d20;s17s19;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;/rC:9.8048,4.8323,0;;0,1.0058,0;9.3111,5.7019,0;5.7871,-.3672,0;4.7871,-.3629,0;9.3036,3.9669,0;.868,-.4978,0;6.291,.5026,0;.868,1.5138,0;8.3059,5.7063,0;4.7896,1.3722,0;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;10.3048,4.8301,0;-.4327,-.2506,0;-.4337,1.2545,0;9.5636,6.1335,0;6.0359,-.801,0;4.5365,-.7956,0;9.5523,3.5332,0;.8677,-.9978,0;6.791,.5004,0;.868,2.0138,0;8.0591,6.1411,0;4.5389,1.8048,0;6.7323,5.9617,0;5.8641,5.4654,0;6.0501,6.1476,0;7.3645,3.3566,0;8.2298,2.8554,0;6.0466,2.6754,0;
Duplicates	CHEMBL5198913
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198913.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198913.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198913.sdf