CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192302 (2534676)

Formula C₂₂H₁₆ClNO₂

MW 361.83

InChIKey RMPDYKFLEXHZEZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

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 5.62

logP 6.0074

PSA 42.24

MR 105.46

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.45985

PM7_Total_Energy_ev -3961.00584

PM7_Electronic_Energy_ev -28643.99016

PM7_Dipole_Debye 3.208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 381.68

PM7_COSMO_Volue_cubic_ang 416.98

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 2.8421333333333334

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

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

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

InChI 1/C22H16ClNO2/c23-18-9-5-15(6-10-18)13-22(25)24-19-11-7-16(8-12-19)21-14-17-3-1-2-4-20(17)26-21/h1-12,14H,13H2,(H,24,25)/f/h24H

InChI_3D 1S/C22H16ClNO2/c23-18-9-5-15(6-10-18)13-22(25)24-19-11-7-16(8-12-19)21-14-17-3-1-2-4-20(17)26-21/h1-12,14H,13H2,(H,24,25)

AuxInfo 1/1/N:1,2,3,10,6,7,4,5,11,12,8,9,22,13,16,15,14,19,17,18,20,21,26,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d6;s7;;d3s13;s4d5;s6d7;s8d9;d10s14;s11d12;d13s15;;s16s21;s17s21;d21;s18s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;4.7832,1.3699,0;4.7833,-.3651,0;10.2936,2.2362,0;10.2937,.5012,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;11.2988,2.2363,0;11.2989,.5013,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;9.7961,1.3687,0;6.2962,.5025,0;1.736,1.0058,0;11.8065,1.3688,0;3.2858,.5023,0;7.7961,1.3686,0;8.7961,1.3686,0;7.2962,.5025,0;7.2961,2.2346,0;2.6938,1.3169,0;12.8065,1.3689,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;10.0429,2.6689,0;10.0431,.0686,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;11.5475,2.6701,0;11.5476,.0676,0;2.8483,-.788,0;8.7962,.8686,0;8.7961,1.8686,0;7.5462,.0695,0;

Duplicates CHEMBL5192302

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192302.sdf

Formula	C₂₂H₁₆ClNO₂
MW	361.83
InChIKey	RMPDYKFLEXHZEZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
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	5.62
logP	6.0074
PSA	42.24
MR	105.46
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.45985
PM7_Total_Energy_ev	-3961.00584
PM7_Electronic_Energy_ev	-28643.99016
PM7_Dipole_Debye	3.208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	381.68
PM7_COSMO_Volue_cubic_ang	416.98
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	2.8421333333333334
OPENEYE_Name	~{N}-[4-(benzofuran-2-yl)phenyl]-2-(4-chlorophenyl)acetamide
SMILES	c1ccc2c(c1)cc(o2)c3ccc(cc3)NC(=O)Cc4ccc(cc4)Cl
Canonical_SMILES	O=C(Cc1ccc(cc1)Cl)Nc1ccc(cc1)c1cc2c(o1)cccc2
InChI	1/C22H16ClNO2/c23-18-9-5-15(6-10-18)13-22(25)24-19-11-7-16(8-12-19)21-14-17-3-1-2-4-20(17)26-21/h1-12,14H,13H2,(H,24,25)/f/h24H
InChI_3D	1S/C22H16ClNO2/c23-18-9-5-15(6-10-18)13-22(25)24-19-11-7-16(8-12-19)21-14-17-3-1-2-4-20(17)26-21/h1-12,14H,13H2,(H,24,25)
AuxInfo	1/1/N:1,2,3,10,6,7,4,5,11,12,8,9,22,13,16,15,14,19,17,18,20,21,26,23,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d6;s7;;d3s13;s4d5;s6d7;s8d9;d10s14;s11d12;d13s15;;s16s21;s17s21;d21;s18s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;/rC:;0,1.0058,0;.868,-.4978,0;4.7832,1.3699,0;4.7833,-.3651,0;10.2936,2.2362,0;10.2937,.5012,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;11.2988,2.2363,0;11.2989,.5013,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;9.7961,1.3687,0;6.2962,.5025,0;1.736,1.0058,0;11.8065,1.3688,0;3.2858,.5023,0;7.7961,1.3686,0;8.7961,1.3686,0;7.2962,.5025,0;7.2961,2.2346,0;2.6938,1.3169,0;12.8065,1.3689,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;10.0429,2.6689,0;10.0431,.0686,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;11.5475,2.6701,0;11.5476,.0676,0;2.8483,-.788,0;8.7962,.8686,0;8.7961,1.8686,0;7.5462,.0695,0;
Duplicates	CHEMBL5192302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192302.sdf