CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186555 (2528408)

Formula C₂₂H₁₈N₂O₃

MW 358.4

InChIKey PBSXMFHOQFQSKG-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 -14.96845

PM7_Total_Energy_ev -4202.08135

PM7_Electronic_Energy_ev -31537.85359

PM7_Dipole_Debye 3.82777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 387.7

PM7_COSMO_Volue_cubic_ang 419.4

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.135572766570605

OPENEYE_Name ~{N}-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenyl)acetamide

SMILES c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1cccc(c1)c1nc2c(o1)cccc2

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

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

AuxInfo 1/1/N:21,1,2,3,4,8,7,9,5,6,10,11,22,12,14,13,16,18,15,17,20,19,24,23,25,27,26/E:(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s3;s2;d5;s6;;s4d12;s5d6;d7;d8s12;d9s15;s10d11;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:;0,1.0058,0;5.7871,-.3672,0;4.7871,-.3629,0;7.797,4.8366,0;9.2984,3.967,0;.868,-.4978,0;6.291,.5026,0;.868,1.5138,0;8.3009,5.7064,0;9.8022,4.8368,0;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;9.306,5.711,0;3.2858,.5023,0;7.296,2.2407,0;9.3084,7.443,0;7.7972,3.106,0;2.6938,-.3125,0;6.296,2.242,0;7.7947,1.3739,0;2.6938,1.3169,0;9.8072,6.5763,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0359,-.801,0;4.5365,-.7956,0;7.297,4.8366,0;9.5472,3.5333,0;.8677,-.9978,0;6.791,.5004,0;.868,2.0138,0;8.0502,6.1391,0;10.3022,4.8347,0;4.5389,1.8048,0;8.875,7.1936,0;9.7418,7.6924,0;9.059,7.8764,0;7.3645,3.3566,0;8.2298,2.8554,0;6.0466,2.6754,0;

Duplicates CHEMBL5186555

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186555.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186555.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186555.sdf

Formula	C₂₂H₁₈N₂O₃
MW	358.4
InChIKey	PBSXMFHOQFQSKG-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	-14.96845
PM7_Total_Energy_ev	-4202.08135
PM7_Electronic_Energy_ev	-31537.85359
PM7_Dipole_Debye	3.82777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	387.7
PM7_COSMO_Volue_cubic_ang	419.4
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.135572766570605
OPENEYE_Name	~{N}-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxyphenyl)acetamide
SMILES	c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)c1nc2c(o1)cccc2
InChI	1/C22H18N2O3/c1-26-18-11-9-15(10-12-18)13-21(25)23-17-6-4-5-16(14-17)22-24-19-7-2-3-8-20(19)27-22/h2-12,14H,13H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H18N2O3/c1-26-18-11-9-15(10-12-18)13-21(25)23-17-6-4-5-16(14-17)22-24-19-7-2-3-8-20(19)27-22/h2-12,14H,13H2,1H3,(H,23,25)
AuxInfo	1/1/N:21,1,2,3,4,8,7,9,5,6,10,11,22,12,14,13,16,18,15,17,20,19,24,23,25,27,26/E:(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s3;s2;d5;s6;;s4d12;s5d6;d7;d8s12;d9s15;s10d11;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:;0,1.0058,0;5.7871,-.3672,0;4.7871,-.3629,0;7.797,4.8366,0;9.2984,3.967,0;.868,-.4978,0;6.291,.5026,0;.868,1.5138,0;8.3009,5.7064,0;9.8022,4.8368,0;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;9.306,5.711,0;3.2858,.5023,0;7.296,2.2407,0;9.3084,7.443,0;7.7972,3.106,0;2.6938,-.3125,0;6.296,2.242,0;7.7947,1.3739,0;2.6938,1.3169,0;9.8072,6.5763,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0359,-.801,0;4.5365,-.7956,0;7.297,4.8366,0;9.5472,3.5333,0;.8677,-.9978,0;6.791,.5004,0;.868,2.0138,0;8.0502,6.1391,0;10.3022,4.8347,0;4.5389,1.8048,0;8.875,7.1936,0;9.7418,7.6924,0;9.059,7.8764,0;7.3645,3.3566,0;8.2298,2.8554,0;6.0466,2.6754,0;
Duplicates	CHEMBL5186555
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186555.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186555.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186555.sdf