CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197596 (2540473)

Formula C₂₁H₁₆ClN₃O₂

MW 377.83

InChIKey MJKYIIFPWMJUCY-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.9738

PSA 67.01

MR 106.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.36592

PM7_Total_Energy_ev -4210.00584

PM7_Electronic_Energy_ev -29862.67386

PM7_Dipole_Debye 7.26263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 395.55

PM7_COSMO_Volue_cubic_ang 425.63

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 2.8865886719231244

OPENEYE_Name 2-[4-(1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-(4-chlorophenyl)acetamide

SMILES c1ccc2c(c1)nc([nH]2)c3ccc(cc3)OCC(=O)Nc4ccc(cc4)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)COc1ccc(cc1)c1nc2c([nH]1)cccc2

InChI 1/C21H16ClN3O2/c22-15-7-9-16(10-8-15)23-20(26)13-27-17-11-5-14(6-12-17)21-24-18-3-1-2-4-19(18)25-21/h1-12H,13H2,(H,23,26)(H,24,25)/f/h23-24H

InChI_3D 1S/C21H16ClN3O2/c22-15-7-9-16(10-8-15)23-20(26)13-27-17-11-5-14(6-12-17)21-24-18-3-1-2-4-19(18)25-21/h1-12H,13H2,(H,23,26)(H,24,25)

AuxInfo 1/1/N:1,2,5,6,3,4,11,12,7,8,9,10,21,13,18,16,17,14,15,20,19,27,24,22,23,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)/F:2,1,6,5,3,4,11,12,7,8,9,10,21,13,18,16,17,15,14,20,19,27,24,23,22,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;d3;s4;d7;s8;s3d4;d5;d6s14;s7d8;s9d10;s11d12;s13;;s20;s14d19;s15s19;s16s20;d20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s24;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;7.7934,4.8312,0;9.296,3.9637,0;5.7884,1.3698,0;5.7885,-.3652,0;8.296,5.7017,0;9.7986,4.8343,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;8.296,3.9666,0;6.2962,.5024,0;9.3011,5.7077,0;3.2858,.5022,0;8.2961,2.2345,0;7.7961,1.3685,0;2.6938,-.3126,0;2.6938,1.3168,0;7.796,3.1005,0;9.2961,2.2346,0;7.2962,.5024,0;9.801,6.5738,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;7.2934,4.8304,0;9.5454,3.5304,0;6.0371,1.8036,0;6.0373,-.7989,0;8.0447,6.134,0;10.2986,4.8329,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;7.296,3.1005,0;

Duplicates CHEMBL5197596

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197596.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197596.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197596.sdf

Formula	C₂₁H₁₆ClN₃O₂
MW	377.83
InChIKey	MJKYIIFPWMJUCY-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.9738
PSA	67.01
MR	106.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.36592
PM7_Total_Energy_ev	-4210.00584
PM7_Electronic_Energy_ev	-29862.67386
PM7_Dipole_Debye	7.26263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	395.55
PM7_COSMO_Volue_cubic_ang	425.63
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	2.8865886719231244
OPENEYE_Name	2-[4-(1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-(4-chlorophenyl)acetamide
SMILES	c1ccc2c(c1)nc([nH]2)c3ccc(cc3)OCC(=O)Nc4ccc(cc4)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)COc1ccc(cc1)c1nc2c([nH]1)cccc2
InChI	1/C21H16ClN3O2/c22-15-7-9-16(10-8-15)23-20(26)13-27-17-11-5-14(6-12-17)21-24-18-3-1-2-4-19(18)25-21/h1-12H,13H2,(H,23,26)(H,24,25)/f/h23-24H
InChI_3D	1S/C21H16ClN3O2/c22-15-7-9-16(10-8-15)23-20(26)13-27-17-11-5-14(6-12-17)21-24-18-3-1-2-4-19(18)25-21/h1-12H,13H2,(H,23,26)(H,24,25)
AuxInfo	1/1/N:1,2,5,6,3,4,11,12,7,8,9,10,21,13,18,16,17,14,15,20,19,27,24,22,23,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(24,25)/F:2,1,6,5,3,4,11,12,7,8,9,10,21,13,18,16,17,15,14,20,19,27,24,23,22,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;d3;s4;d7;s8;s3d4;d5;d6s14;s7d8;s9d10;s11d12;s13;;s20;s14d19;s15s19;s16s20;d20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s24;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;7.7934,4.8312,0;9.296,3.9637,0;5.7884,1.3698,0;5.7885,-.3652,0;8.296,5.7017,0;9.7986,4.8343,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;8.296,3.9666,0;6.2962,.5024,0;9.3011,5.7077,0;3.2858,.5022,0;8.2961,2.2345,0;7.7961,1.3685,0;2.6938,-.3126,0;2.6938,1.3168,0;7.796,3.1005,0;9.2961,2.2346,0;7.2962,.5024,0;9.801,6.5738,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;7.2934,4.8304,0;9.5454,3.5304,0;6.0371,1.8036,0;6.0373,-.7989,0;8.0447,6.134,0;10.2986,4.8329,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;7.296,3.1005,0;
Duplicates	CHEMBL5197596
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197596.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197596.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197596.sdf