CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191698_t0 (2534028)

Formula C₂₂H₁₈ClN₃O₂

MW 391.86

InChIKey YNHMGGSAXAKEFS-XBXBPLPCNA-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 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 4.96

logP 5.2822

PSA 67.01

MR 111.831

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.55788

PM7_Total_Energy_ev -4360.12192

PM7_Electronic_Energy_ev -31681.67381

PM7_Dipole_Debye 7.28616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 413.88

PM7_COSMO_Volue_cubic_ang 447.67

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.8396163366336635

OPENEYE_Name ~{N}-(4-chlorophenyl)-2-[4-(5-methyl-1~{H}-benzimidazol-2-yl)phenoxy]acetamide

SMILES c1cc(ccc1c2nc3cc(ccc3[nH]2)C)OCC(=O)Nc4ccc(cc4)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)COc1ccc(cc1)c1nc2c([nH]1)ccc(c2)C

InChI 1/C22H18ClN3O2/c1-14-2-11-19-20(12-14)26-22(25-19)15-3-9-18(10-4-15)28-13-21(27)24-17-7-5-16(23)6-8-17/h2-12H,13H2,1H3,(H,24,27)(H,25,26)/f/h24-25H

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

AuxInfo 1/1/N:21,3,1,2,9,10,5,6,7,8,4,11,22,13,12,18,16,17,15,14,20,19,28,25,24,23,26,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5;s6;;s1d2;s3d11;s11;s4d14;s5d6;s7d8;s9d10;s12;;s13;s20;s14d19;s15s19;s16s20;d20;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;s25;/rC:4.7832,.364,0;4.7834,-1.371,0;;.868,.5079,0;7.7934,3.8254,0;9.296,2.9579,0;5.7884,.364,0;5.7886,-1.371,0;8.296,4.6959,0;9.7986,3.8285,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;8.296,2.9608,0;6.2962,-.5034,0;9.3011,4.7019,0;3.2858,-.5036,0;8.2961,1.2287,0;-.8653,-1.507,0;7.7961,.3627,0;2.6938,-1.3184,0;2.6938,.311,0;7.796,2.0947,0;9.2961,1.2288,0;7.2962,-.5034,0;9.801,5.568,0;4.5326,.7966,0;4.5327,-1.8037,0;-.4337,.2487,0;.868,1.0079,0;7.2934,3.8246,0;9.5454,2.5246,0;6.0371,.7978,0;6.0373,-1.8047,0;8.0447,5.1282,0;10.2986,3.8271,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;7.296,2.0947,0;

Duplicates CHEMBL5191698_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t0.sdf

Formula	C₂₂H₁₈ClN₃O₂
MW	391.86
InChIKey	YNHMGGSAXAKEFS-XBXBPLPCNA-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	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	4.96
logP	5.2822
PSA	67.01
MR	111.831
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.55788
PM7_Total_Energy_ev	-4360.12192
PM7_Electronic_Energy_ev	-31681.67381
PM7_Dipole_Debye	7.28616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	413.88
PM7_COSMO_Volue_cubic_ang	447.67
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.8396163366336635
OPENEYE_Name	~{N}-(4-chlorophenyl)-2-[4-(5-methyl-1~{H}-benzimidazol-2-yl)phenoxy]acetamide
SMILES	c1cc(ccc1c2nc3cc(ccc3[nH]2)C)OCC(=O)Nc4ccc(cc4)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)COc1ccc(cc1)c1nc2c([nH]1)ccc(c2)C
InChI	1/C22H18ClN3O2/c1-14-2-11-19-20(12-14)26-22(25-19)15-3-9-18(10-4-15)28-13-21(27)24-17-7-5-16(23)6-8-17/h2-12H,13H2,1H3,(H,24,27)(H,25,26)/f/h24-25H
InChI_3D	1S/C22H18ClN3O2/c1-14-2-11-19-20(12-14)26-22(25-19)15-3-9-18(10-4-15)28-13-21(27)24-17-7-5-16(23)6-8-17/h2-12H,13H2,1H3,(H,24,27)(H,25,26)
AuxInfo	1/1/N:21,3,1,2,9,10,5,6,7,8,4,11,22,13,12,18,16,17,15,14,20,19,28,25,24,23,26,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5;s6;;s1d2;s3d11;s11;s4d14;s5d6;s7d8;s9d10;s12;;s13;s20;s14d19;s15s19;s16s20;d20;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;s25;/rC:4.7832,.364,0;4.7834,-1.371,0;;.868,.5079,0;7.7934,3.8254,0;9.296,2.9579,0;5.7884,.364,0;5.7886,-1.371,0;8.296,4.6959,0;9.7986,3.8285,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;8.296,2.9608,0;6.2962,-.5034,0;9.3011,4.7019,0;3.2858,-.5036,0;8.2961,1.2287,0;-.8653,-1.507,0;7.7961,.3627,0;2.6938,-1.3184,0;2.6938,.311,0;7.796,2.0947,0;9.2961,1.2288,0;7.2962,-.5034,0;9.801,5.568,0;4.5326,.7966,0;4.5327,-1.8037,0;-.4337,.2487,0;.868,1.0079,0;7.2934,3.8246,0;9.5454,2.5246,0;6.0371,.7978,0;6.0373,-1.8047,0;8.0447,5.1282,0;10.2986,3.8271,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;7.296,2.0947,0;
Duplicates	CHEMBL5191698_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t0.sdf