CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110063 (10851)

Formula C₂₂H₁₈ClN₃O₂

MW 391.86

InChIKey BIRXIMHINOMMAU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 4.85

logP 5.3412

PSA 56.15

MR 111.315

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.85799

PM7_Total_Energy_ev -4359.88884

PM7_Electronic_Energy_ev -34382.17314

PM7_Dipole_Debye 4.52562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 398.36

PM7_COSMO_Volue_cubic_ang 448.24

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 2.8025257705257705

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

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)Nc4ccc(cc4)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)Nc1nc2c(n1Cc1ccc(cc1)Cl)cccc2

InChI 1/C22H18ClN3O2/c1-28-21(27)16-8-12-18(13-9-16)24-22-25-19-4-2-3-5-20(19)26(22)14-15-6-10-17(23)11-7-15/h2-13H,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H18ClN3O2/c1-28-21(27)16-8-12-18(13-9-16)24-22-25-19-4-2-3-5-20(19)26(22)14-15-6-10-17(23)11-7-15/h2-13H,14H2,1H3,(H,24,25)

AuxInfo 1/1/N:21,1,2,7,8,5,6,3,4,11,12,9,10,22,14,13,18,17,15,16,20,19,28,25,23,24,26,27/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;s13;;s14;s15d19;s16s19s22;s17s19;d20;s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s25;/rC:;0,1.0058,0;4.7911,-2.1077,0;6.2936,-1.2401,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;4.2885,-1.2372,0;5.791,-.3696,0;2.9513,4.9161,0;4.6013,4.3799,0;5.7912,-2.1047,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;4.7858,-.3637,0;3.9332,5.1309,0;3.2858,.5022,0;6.2912,-2.9707,0;6.2913,-4.7028,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;7.2912,-2.9707,0;5.7913,-3.8368,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5418,-2.5411,0;6.7936,-1.2408,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;3.7885,-1.2387,0;6.0422,.0627,0;2.6156,5.2867,0;5.0907,4.4824,0;5.8583,-4.9528,0;6.7243,-4.4528,0;6.5413,-5.1358,0;3.4784,2.1133,0;2.5273,2.4224,0;4.5358,.9353,0;

Duplicates CHEMBL110063

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110063.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110063.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110063.sdf

Formula	C₂₂H₁₈ClN₃O₂
MW	391.86
InChIKey	BIRXIMHINOMMAU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	4.85
logP	5.3412
PSA	56.15
MR	111.315
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.85799
PM7_Total_Energy_ev	-4359.88884
PM7_Electronic_Energy_ev	-34382.17314
PM7_Dipole_Debye	4.52562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	398.36
PM7_COSMO_Volue_cubic_ang	448.24
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	2.8025257705257705
OPENEYE_Name	methyl 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]benzoate
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)Nc4ccc(cc4)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)Nc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
InChI	1/C22H18ClN3O2/c1-28-21(27)16-8-12-18(13-9-16)24-22-25-19-4-2-3-5-20(19)26(22)14-15-6-10-17(23)11-7-15/h2-13H,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H18ClN3O2/c1-28-21(27)16-8-12-18(13-9-16)24-22-25-19-4-2-3-5-20(19)26(22)14-15-6-10-17(23)11-7-15/h2-13H,14H2,1H3,(H,24,25)
AuxInfo	1/1/N:21,1,2,7,8,5,6,3,4,11,12,9,10,22,14,13,18,17,15,16,20,19,28,25,23,24,26,27/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;s13;;s14;s15d19;s16s19s22;s17s19;d20;s20s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s25;/rC:;0,1.0058,0;4.7911,-2.1077,0;6.2936,-1.2401,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;4.2885,-1.2372,0;5.791,-.3696,0;2.9513,4.9161,0;4.6013,4.3799,0;5.7912,-2.1047,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;4.7858,-.3637,0;3.9332,5.1309,0;3.2858,.5022,0;6.2912,-2.9707,0;6.2913,-4.7028,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;7.2912,-2.9707,0;5.7913,-3.8368,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5418,-2.5411,0;6.7936,-1.2408,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;3.7885,-1.2387,0;6.0422,.0627,0;2.6156,5.2867,0;5.0907,4.4824,0;5.8583,-4.9528,0;6.7243,-4.4528,0;6.5413,-5.1358,0;3.4784,2.1133,0;2.5273,2.4224,0;4.5358,.9353,0;
Duplicates	CHEMBL110063
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110063.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110063.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110063.sdf