CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187461_t1 (2529383)

Formula C₂₁H₁₆ClN₃O₂

MW 377.83

InChIKey YZHQMFNEXBQKHA-HPRFPMAVNA-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 28.91717

PM7_Total_Energy_ev -4210.02359

PM7_Electronic_Energy_ev -29913.47588

PM7_Dipole_Debye 3.33715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 394.91

PM7_COSMO_Volue_cubic_ang 424.63

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.100570135321388

OPENEYE_Name 2-[4-(6-chloro-1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)COc2ccc(cc2)c3[nH]c4cc(ccc4n3)Cl

Canonical_SMILES O=C(Nc1ccccc1)COc1ccc(cc1)c1nc2c([nH]1)cc(cc2)Cl

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

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

AuxInfo 1/1/N:1,2,3,7,8,4,5,11,9,10,6,12,21,13,18,16,17,15,14,20,19,27,24,23,22,25,26/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s12;s6d14;d7s8;s9d10;s11d12;s13;;s20;s14s19;s15d19;s16s20;d20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s24;/rC:9.3011,5.7077,0;9.8037,4.8431,0;8.3011,5.7106,0;4.7832,1.3698,0;4.7834,-.3652,0;.868,-.4979,0;9.3011,3.9726,0;7.7985,4.84,0;5.7884,1.3698,0;5.7886,-.3652,0;;.868,1.5137,0;4.2858,.5023,0;1.736,1.0058,0;1.736,-.0013,0;8.296,3.9666,0;6.2962,.5024,0;0,1.0058,0;3.2858,.5022,0;8.2961,2.2345,0;7.7961,1.3685,0;2.6938,1.3168,0;2.6938,-.3126,0;7.796,3.1005,0;9.2961,2.2346,0;7.2962,.5024,0;-.8675,1.5033,0;9.5511,6.1407,0;10.3037,4.8439,0;8.0517,6.1439,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;9.5524,3.5403,0;7.2985,4.8414,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4327,-.2506,0;.868,2.0137,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;7.296,3.1005,0;

Duplicates CHEMBL5187461_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t1.sdf

Formula	C₂₁H₁₆ClN₃O₂
MW	377.83
InChIKey	YZHQMFNEXBQKHA-HPRFPMAVNA-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	28.91717
PM7_Total_Energy_ev	-4210.02359
PM7_Electronic_Energy_ev	-29913.47588
PM7_Dipole_Debye	3.33715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	394.91
PM7_COSMO_Volue_cubic_ang	424.63
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.100570135321388
OPENEYE_Name	2-[4-(6-chloro-1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)COc2ccc(cc2)c3[nH]c4cc(ccc4n3)Cl
Canonical_SMILES	O=C(Nc1ccccc1)COc1ccc(cc1)c1nc2c([nH]1)cc(cc2)Cl
InChI	1/C21H16ClN3O2/c22-15-8-11-18-19(12-15)25-21(24-18)14-6-9-17(10-7-14)27-13-20(26)23-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,26)(H,24,25)/f/h23,25H
InChI_3D	1S/C21H16ClN3O2/c22-15-8-11-18-19(12-15)25-21(24-18)14-6-9-17(10-7-14)27-13-20(26)23-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,26)(H,24,25)
AuxInfo	1/1/N:1,2,3,7,8,4,5,11,9,10,6,12,21,13,18,16,17,15,14,20,19,27,24,23,22,25,26/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s12;s6d14;d7s8;s9d10;s11d12;s13;;s20;s14s19;s15d19;s16s20;d20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s24;/rC:9.3011,5.7077,0;9.8037,4.8431,0;8.3011,5.7106,0;4.7832,1.3698,0;4.7834,-.3652,0;.868,-.4979,0;9.3011,3.9726,0;7.7985,4.84,0;5.7884,1.3698,0;5.7886,-.3652,0;;.868,1.5137,0;4.2858,.5023,0;1.736,1.0058,0;1.736,-.0013,0;8.296,3.9666,0;6.2962,.5024,0;0,1.0058,0;3.2858,.5022,0;8.2961,2.2345,0;7.7961,1.3685,0;2.6938,1.3168,0;2.6938,-.3126,0;7.796,3.1005,0;9.2961,2.2346,0;7.2962,.5024,0;-.8675,1.5033,0;9.5511,6.1407,0;10.3037,4.8439,0;8.0517,6.1439,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;9.5524,3.5403,0;7.2985,4.8414,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4327,-.2506,0;.868,2.0137,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;7.296,3.1005,0;
Duplicates	CHEMBL5187461_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187461_t1.sdf