CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186236_t0 (2528069)

Formula C₂₃H₂₁N₃O₂

MW 371.44

InChIKey BIPYYMXSAOEPKK-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

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 4.64

logP 4.9372

PSA 67.01

MR 111.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.51406

PM7_Total_Energy_ev -4256.65332

PM7_Electronic_Energy_ev -32075.28137

PM7_Dipole_Debye 7.70831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 411.96

PM7_COSMO_Volue_cubic_ang 443.42

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 2.764484871921792

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

SMILES c1ccc(c(c1)C)NC(=O)COc2ccc(cc2)c3nc4cc(ccc4[nH]3)C

Canonical_SMILES O=C(Nc1ccccc1C)COc1ccc(cc1)c1nc2c([nH]1)ccc(c2)C

InChI 1/C23H21N3O2/c1-15-7-12-20-21(13-15)26-23(25-20)17-8-10-18(11-9-17)28-14-22(27)24-19-6-4-3-5-16(19)2/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)/f/h24-25H

InChI_3D 1S/C23H21N3O2/c1-15-7-12-20-21(13-15)26-23(25-20)17-8-10-18(11-9-17)28-14-22(27)24-19-6-4-3-5-16(19)2/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)

AuxInfo 1/1/N:21,22,1,2,5,8,6,3,4,9,10,7,11,23,13,14,12,18,17,16,15,20,19,26,25,24,27,28/E:(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;s2;d3;s4;;s3d4;s6d11;d5;s11;s7d15;d8s14;s9d10;s12;;s13;s14;s20;s15d19;s16s19;s17s20;d20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:9.3011,4.7019,0;9.8037,3.8373,0;4.7832,.364,0;4.7834,-1.371,0;8.3011,4.7048,0;;.868,.5079,0;9.3011,2.9668,0;5.7884,.364,0;5.7886,-1.371,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;7.7985,3.8342,0;1.736,-1.0071,0;1.736,0,0;8.296,2.9608,0;6.2962,-.5034,0;3.2858,-.5036,0;8.2961,1.2287,0;-.8653,-1.507,0;6.7985,3.8371,0;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;9.5511,5.1349,0;10.3037,3.8381,0;4.5326,.7966,0;4.5327,-1.8037,0;8.0517,5.1381,0;-.4337,.2487,0;.868,1.0079,0;9.5524,2.5345,0;6.0371,.7978,0;6.0373,-1.8047,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;6.7971,3.3371,0;6.8,4.3371,0;6.2985,3.8385,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;7.296,2.0947,0;

Duplicates CHEMBL5186236_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t0.sdf

Formula	C₂₃H₂₁N₃O₂
MW	371.44
InChIKey	BIPYYMXSAOEPKK-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
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	4.64
logP	4.9372
PSA	67.01
MR	111.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.51406
PM7_Total_Energy_ev	-4256.65332
PM7_Electronic_Energy_ev	-32075.28137
PM7_Dipole_Debye	7.70831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	411.96
PM7_COSMO_Volue_cubic_ang	443.42
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	2.764484871921792
OPENEYE_Name	2-[4-(5-methyl-1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-(o-tolyl)acetamide
SMILES	c1ccc(c(c1)C)NC(=O)COc2ccc(cc2)c3nc4cc(ccc4[nH]3)C
Canonical_SMILES	O=C(Nc1ccccc1C)COc1ccc(cc1)c1nc2c([nH]1)ccc(c2)C
InChI	1/C23H21N3O2/c1-15-7-12-20-21(13-15)26-23(25-20)17-8-10-18(11-9-17)28-14-22(27)24-19-6-4-3-5-16(19)2/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H21N3O2/c1-15-7-12-20-21(13-15)26-23(25-20)17-8-10-18(11-9-17)28-14-22(27)24-19-6-4-3-5-16(19)2/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)
AuxInfo	1/1/N:21,22,1,2,5,8,6,3,4,9,10,7,11,23,13,14,12,18,17,16,15,20,19,26,25,24,27,28/E:(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;s2;d3;s4;;s3d4;s6d11;d5;s11;s7d15;d8s14;s9d10;s12;;s13;s14;s20;s15d19;s16s19;s17s20;d20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:9.3011,4.7019,0;9.8037,3.8373,0;4.7832,.364,0;4.7834,-1.371,0;8.3011,4.7048,0;;.868,.5079,0;9.3011,2.9668,0;5.7884,.364,0;5.7886,-1.371,0;.868,-1.5037,0;4.2858,-.5035,0;0,-1.0058,0;7.7985,3.8342,0;1.736,-1.0071,0;1.736,0,0;8.296,2.9608,0;6.2962,-.5034,0;3.2858,-.5036,0;8.2961,1.2287,0;-.8653,-1.507,0;6.7985,3.8371,0;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;9.5511,5.1349,0;10.3037,3.8381,0;4.5326,.7966,0;4.5327,-1.8037,0;8.0517,5.1381,0;-.4337,.2487,0;.868,1.0079,0;9.5524,2.5345,0;6.0371,.7978,0;6.0373,-1.8047,0;.8677,-2.0037,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;6.7971,3.3371,0;6.8,4.3371,0;6.2985,3.8385,0;8.2292,.1127,0;7.3631,.6127,0;2.8483,.7865,0;7.296,2.0947,0;
Duplicates	CHEMBL5186236_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t0.sdf