CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195015 (2537681)

Formula C₂₂H₂₇N₃

MW 333.48

InChIKey IWHRIWJVEQXWJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 4.9483

PSA 21.06

MR 109.511

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.04885

PM7_Total_Energy_ev -3624.69176

PM7_Electronic_Energy_ev -31690.0916

PM7_Dipole_Debye 3.51818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 373.3

PM7_COSMO_Volue_cubic_ang 438.15

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.177

PM7_Electronigativity_ev 4.177

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.0691803842504743

OPENEYE_Name 1-benzyl-5-ethyl-2-(4-methyl-1-piperidyl)benzimidazole

SMILES c1ccc(cc1)Cn2c3ccc(cc3nc2N4CCC(CC4)C)CC

Canonical_SMILES CCc1ccc2c(c1)nc(n2Cc1ccccc1)N1CCC(CC1)C

InChI 1/C22H27N3/c1-3-18-9-10-21-20(15-18)23-22(24-13-11-17(2)12-14-24)25(21)16-19-7-5-4-6-8-19/h4-10,15,17H,3,11-14,16H2,1-2H3

InChI_3D 1S/C22H27N3/c1-3-18-9-10-21-20(15-18)23-22(24-13-11-17(2)12-14-24)25(21)16-19-7-5-4-6-8-19/h4-10,15,17H,3,11-14,16H2,1-2H3

AuxInfo 1/0/N:20,19,21,1,2,3,4,5,6,7,14,15,16,17,8,22,18,10,9,11,12,13,23,25,24/E:(5,6)(7,8)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;s14;s15;s14s15;s18;;s10s20;s9;s11d13;s12s13s22;s13s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;5.7988,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;6.2962,-.5034,0;7.6378,.6202,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2689,-1.541,0;5.7124,-1.8634,0;5.7123,.8565,0;6.2688,.5342,0;4.8814,-1.8632,0;4.3244,-1.5439,0;4.3243,.5368,0;4.8812,.8562,0;6.6796,-.8244,0;7.3168,1.0035,0;7.9588,.2369,0;8.0211,.9413,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;

Duplicates CHEMBL5195015

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195015.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195015.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195015.sdf

Formula	C₂₂H₂₇N₃
MW	333.48
InChIKey	IWHRIWJVEQXWJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	4.9483
PSA	21.06
MR	109.511
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.04885
PM7_Total_Energy_ev	-3624.69176
PM7_Electronic_Energy_ev	-31690.0916
PM7_Dipole_Debye	3.51818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	373.3
PM7_COSMO_Volue_cubic_ang	438.15
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.177
PM7_Electronigativity_ev	4.177
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.0691803842504743
OPENEYE_Name	1-benzyl-5-ethyl-2-(4-methyl-1-piperidyl)benzimidazole
SMILES	c1ccc(cc1)Cn2c3ccc(cc3nc2N4CCC(CC4)C)CC
Canonical_SMILES	CCc1ccc2c(c1)nc(n2Cc1ccccc1)N1CCC(CC1)C
InChI	1/C22H27N3/c1-3-18-9-10-21-20(15-18)23-22(24-13-11-17(2)12-14-24)25(21)16-19-7-5-4-6-8-19/h4-10,15,17H,3,11-14,16H2,1-2H3
InChI_3D	1S/C22H27N3/c1-3-18-9-10-21-20(15-18)23-22(24-13-11-17(2)12-14-24)25(21)16-19-7-5-4-6-8-19/h4-10,15,17H,3,11-14,16H2,1-2H3
AuxInfo	1/0/N:20,19,21,1,2,3,4,5,6,7,14,15,16,17,8,22,18,10,9,11,12,13,23,25,24/E:(5,6)(7,8)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;s14;s15;s14s15;s18;;s10s20;s9;s11d13;s12s13s22;s13s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;4.2938,2.4278,0;2.6438,2.964,0;;.868,.5079,0;.868,-1.5037,0;3.3119,2.2131,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;5.7988,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;6.2962,-.5034,0;7.6378,.6202,0;-1.7306,-2.0082,0;-.8653,-1.507,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;4.6295,2.0572,0;2.1544,2.8615,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.2689,-1.541,0;5.7124,-1.8634,0;5.7123,.8565,0;6.2688,.5342,0;4.8814,-1.8632,0;4.3244,-1.5439,0;4.3243,.5368,0;4.8812,.8562,0;6.6796,-.8244,0;7.3168,1.0035,0;7.9588,.2369,0;8.0211,.9413,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.4784,1.1075,0;2.5273,1.4166,0;
Duplicates	CHEMBL5195015
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195015.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195015.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195015.sdf