CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198960 (2541915)

Formula C₂₃H₁₉NO₂

MW 341.41

InChIKey UQSWWIWSLRLJEW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.6624

PSA 42.24

MR 105.416

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.4644

PM7_Total_Energy_ev -3857.6336

PM7_Electronic_Energy_ev -28738.58239

PM7_Dipole_Debye 4.94527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 380.86

PM7_COSMO_Volue_cubic_ang 415.6

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 2.7348913793103447

OPENEYE_Name ~{N}-[4-(benzofuran-2-yl)phenyl]-2-(p-tolyl)acetamide

SMILES c1ccc2c(c1)cc(o2)c3ccc(cc3)NC(=O)Cc4ccc(cc4)C

Canonical_SMILES O=C(Cc1ccc(cc1)C)Nc1ccc(cc1)c1cc2c(o1)cccc2

InChI 1/C23H19NO2/c1-16-6-8-17(9-7-16)14-23(25)24-20-12-10-18(11-13-20)22-15-19-4-2-3-5-21(19)26-22/h2-13,15H,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H19NO2/c1-16-6-8-17(9-7-16)14-23(25)24-20-12-10-18(11-13-20)22-15-19-4-2-3-5-21(19)26-22/h2-13,15H,14H2,1H3,(H,24,25)

AuxInfo 1/1/N:22,1,2,3,12,6,7,8,9,4,5,10,11,23,13,16,17,15,14,18,19,20,21,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;d4;s5;s2;;d3s13;s4d5;s6d7;s8d9;s10d11;d12s14;d13s15;;s16;s17s21;s18s21;d21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;4.7832,1.3699,0;4.7833,-.3651,0;5.6632,4.6265,0;7.1657,5.4941,0;6.1659,3.756,0;7.6684,4.6236,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;6.1657,5.4911,0;7.171,3.7501,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;8.5461,1.3686,0;5.6657,6.3571,0;8.0461,2.2346,0;8.0462,.5026,0;9.5461,1.3687,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;5.1632,4.6272,0;7.4151,5.9275,0;5.9146,3.3237,0;8.1684,4.6251,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;2.8483,-.788,0;6.0987,6.6071,0;5.2327,6.1071,0;5.4156,6.7901,0;7.6131,1.9846,0;8.4791,2.4847,0;8.2962,.0696,0;

Duplicates CHEMBL5198960

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198960.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198960.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198960.sdf

Formula	C₂₃H₁₉NO₂
MW	341.41
InChIKey	UQSWWIWSLRLJEW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.6624
PSA	42.24
MR	105.416
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.4644
PM7_Total_Energy_ev	-3857.6336
PM7_Electronic_Energy_ev	-28738.58239
PM7_Dipole_Debye	4.94527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	380.86
PM7_COSMO_Volue_cubic_ang	415.6
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	2.7348913793103447
OPENEYE_Name	~{N}-[4-(benzofuran-2-yl)phenyl]-2-(p-tolyl)acetamide
SMILES	c1ccc2c(c1)cc(o2)c3ccc(cc3)NC(=O)Cc4ccc(cc4)C
Canonical_SMILES	O=C(Cc1ccc(cc1)C)Nc1ccc(cc1)c1cc2c(o1)cccc2
InChI	1/C23H19NO2/c1-16-6-8-17(9-7-16)14-23(25)24-20-12-10-18(11-13-20)22-15-19-4-2-3-5-21(19)26-22/h2-13,15H,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H19NO2/c1-16-6-8-17(9-7-16)14-23(25)24-20-12-10-18(11-13-20)22-15-19-4-2-3-5-21(19)26-22/h2-13,15H,14H2,1H3,(H,24,25)
AuxInfo	1/1/N:22,1,2,3,12,6,7,8,9,4,5,10,11,23,13,16,17,15,14,18,19,20,21,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;d4;s5;s2;;d3s13;s4d5;s6d7;s8d9;s10d11;d12s14;d13s15;;s16;s17s21;s18s21;d21;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;4.7832,1.3699,0;4.7833,-.3651,0;5.6632,4.6265,0;7.1657,5.4941,0;6.1659,3.756,0;7.6684,4.6236,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;6.1657,5.4911,0;7.171,3.7501,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;8.5461,1.3686,0;5.6657,6.3571,0;8.0461,2.2346,0;8.0462,.5026,0;9.5461,1.3687,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;5.1632,4.6272,0;7.4151,5.9275,0;5.9146,3.3237,0;8.1684,4.6251,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;2.8483,-.788,0;6.0987,6.6071,0;5.2327,6.1071,0;5.4156,6.7901,0;7.6131,1.9846,0;8.4791,2.4847,0;8.2962,.0696,0;
Duplicates	CHEMBL5198960
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198960.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198960.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198960.sdf