CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108564 (9175)

Formula C₂₃H₂₀ClN₃O₂

MW 405.88

InChIKey FZXAAPFSOWBFFA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 5.39

logP 5.2097

PSA 56.15

MR 115.564

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.3129

PM7_Total_Energy_ev -4509.78598

PM7_Electronic_Energy_ev -39040.80315

PM7_Dipole_Debye 5.05487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 372.64

PM7_COSMO_Volue_cubic_ang 483.57

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.655840809061489

OPENEYE_Name methyl 4-[[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]methyl]benzoate

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)NCc4ccc(cc4)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)CNc1nc2c(n1Cc1ccc(cc1)Cl)cccc2

InChI 1/C23H20ClN3O2/c1-29-22(28)18-10-6-16(7-11-18)14-25-23-26-20-4-2-3-5-21(20)27(23)15-17-8-12-19(24)13-9-17/h2-13H,14-15H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H20ClN3O2/c1-29-22(28)18-10-6-16(7-11-18)14-25-23-26-20-4-2-3-5-21(20)27(23)15-17-8-12-19(24)13-9-17/h2-13H,14-15H2,1H3,(H,25,26)

AuxInfo 1/1/N:21,1,2,9,10,5,6,7,8,3,4,11,12,23,22,15,14,13,18,16,17,20,19,29,26,24,25,27,28/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;;s13;;s14;s15;s16d19;s17s19s22;s19s23;d20;s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;6.7937,-2.1061,0;5.2912,-2.9737,0;6.291,-1.2356,0;4.7885,-2.1032,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;6.2912,-2.9707,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;6.7913,-3.8367,0;6.7914,-5.5688,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;7.7913,-3.8367,0;6.2913,-4.7028,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;7.2937,-2.1068,0;5.0418,-3.4071,0;6.5423,-.8033,0;4.2885,-2.1047,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;6.3584,-5.8188,0;7.2243,-5.3188,0;7.0414,-6.0018,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;4.5358,.9353,0;

Duplicates CHEMBL108564

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108564.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108564.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108564.sdf

Formula	C₂₃H₂₀ClN₃O₂
MW	405.88
InChIKey	FZXAAPFSOWBFFA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	5.39
logP	5.2097
PSA	56.15
MR	115.564
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.3129
PM7_Total_Energy_ev	-4509.78598
PM7_Electronic_Energy_ev	-39040.80315
PM7_Dipole_Debye	5.05487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	372.64
PM7_COSMO_Volue_cubic_ang	483.57
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.655840809061489
OPENEYE_Name	methyl 4-[[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]methyl]benzoate
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)NCc4ccc(cc4)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)CNc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
InChI	1/C23H20ClN3O2/c1-29-22(28)18-10-6-16(7-11-18)14-25-23-26-20-4-2-3-5-21(20)27(23)15-17-8-12-19(24)13-9-17/h2-13H,14-15H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H20ClN3O2/c1-29-22(28)18-10-6-16(7-11-18)14-25-23-26-20-4-2-3-5-21(20)27(23)15-17-8-12-19(24)13-9-17/h2-13H,14-15H2,1H3,(H,25,26)
AuxInfo	1/1/N:21,1,2,9,10,5,6,7,8,3,4,11,12,23,22,15,14,13,18,16,17,20,19,29,26,24,25,27,28/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;;s13;;s14;s15;s16d19;s17s19s22;s19s23;d20;s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;6.7937,-2.1061,0;5.2912,-2.9737,0;6.291,-1.2356,0;4.7885,-2.1032,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;6.2912,-2.9707,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;6.7913,-3.8367,0;6.7914,-5.5688,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;7.7913,-3.8367,0;6.2913,-4.7028,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;7.2937,-2.1068,0;5.0418,-3.4071,0;6.5423,-.8033,0;4.2885,-2.1047,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;6.3584,-5.8188,0;7.2243,-5.3188,0;7.0414,-6.0018,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;4.5358,.9353,0;
Duplicates	CHEMBL108564
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108564.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108564.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108564.sdf