CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186236_t1 (2528070)

Formula C₂₃H₂₁N₃O₂

MW 371.44

InChIKey BIPYYMXSAOEPKK-PWIKPTQSNA-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 20.70321

PM7_Total_Energy_ev -4256.68839

PM7_Electronic_Energy_ev -32079.6078

PM7_Dipole_Debye 1.38115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 412.15

PM7_COSMO_Volue_cubic_ang 444.02

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 2.7148856133550083

OPENEYE_Name 2-[4-(6-methyl-1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-(o-tolyl)acetamide

SMILES c1ccc(c(c1)C)NC(=O)COc2ccc(cc2)c3[nH]c4cc(ccc4n3)C

Canonical_SMILES O=C(Nc1ccccc1C)COc1ccc(cc1)c1nc2c([nH]1)cc(cc2)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/h24,26H

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;s15s19;s16d19;s17s20;d20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;/rC:9.3011,5.7077,0;9.8037,4.8431,0;4.7832,1.3698,0;4.7834,-.3652,0;8.3011,5.7106,0;;.868,-.4979,0;9.3011,3.9726,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,1.5137,0;4.2858,.5023,0;0,1.0058,0;7.7985,4.84,0;1.736,1.0058,0;1.736,-.0013,0;8.296,3.9666,0;6.2962,.5024,0;3.2858,.5022,0;8.2961,2.2345,0;-.8675,1.5033,0;6.7985,4.8429,0;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;9.5511,6.1407,0;10.3037,4.8439,0;4.5326,1.8024,0;4.5327,-.7979,0;8.0517,6.1439,0;-.4327,-.2506,0;.8677,-.9979,0;9.5524,3.5403,0;6.0371,1.8036,0;6.0373,-.7989,0;.868,2.0137,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;6.7971,4.3429,0;6.8,5.3429,0;6.2985,4.8443,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;7.296,3.1005,0;

Duplicates CHEMBL5186236_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t1.sdf

Formula	C₂₃H₂₁N₃O₂
MW	371.44
InChIKey	BIPYYMXSAOEPKK-PWIKPTQSNA-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	20.70321
PM7_Total_Energy_ev	-4256.68839
PM7_Electronic_Energy_ev	-32079.6078
PM7_Dipole_Debye	1.38115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	412.15
PM7_COSMO_Volue_cubic_ang	444.02
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	2.7148856133550083
OPENEYE_Name	2-[4-(6-methyl-1~{H}-benzimidazol-2-yl)phenoxy]-~{N}-(o-tolyl)acetamide
SMILES	c1ccc(c(c1)C)NC(=O)COc2ccc(cc2)c3[nH]c4cc(ccc4n3)C
Canonical_SMILES	O=C(Nc1ccccc1C)COc1ccc(cc1)c1nc2c([nH]1)cc(cc2)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/h24,26H
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;s15s19;s16d19;s17s20;d20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;/rC:9.3011,5.7077,0;9.8037,4.8431,0;4.7832,1.3698,0;4.7834,-.3652,0;8.3011,5.7106,0;;.868,-.4979,0;9.3011,3.9726,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,1.5137,0;4.2858,.5023,0;0,1.0058,0;7.7985,4.84,0;1.736,1.0058,0;1.736,-.0013,0;8.296,3.9666,0;6.2962,.5024,0;3.2858,.5022,0;8.2961,2.2345,0;-.8675,1.5033,0;6.7985,4.8429,0;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;9.5511,6.1407,0;10.3037,4.8439,0;4.5326,1.8024,0;4.5327,-.7979,0;8.0517,6.1439,0;-.4327,-.2506,0;.8677,-.9979,0;9.5524,3.5403,0;6.0371,1.8036,0;6.0373,-.7989,0;.868,2.0137,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;6.7971,4.3429,0;6.8,5.3429,0;6.2985,4.8443,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;7.296,3.1005,0;
Duplicates	CHEMBL5186236_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186236_t1.sdf