CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197716 (2540614)

Formula C₂₆H₃₃N₃O₂

MW 419.57

InChIKey FDLYMKDTXRCWEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 5.5205

PSA 47.36

MR 129.893

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.75558

PM7_Total_Energy_ev -4788.91586

PM7_Electronic_Energy_ev -44482.30624

PM7_Dipole_Debye 4.75075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 453.42

PM7_COSMO_Volue_cubic_ang 538.65

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 2.3094657919400188

OPENEYE_Name ~{tert}-butyl 4-[(2-benzyl-5-methyl-benzimidazol-1-yl)methyl]piperidine-1-carboxylate

SMILES c1ccc(cc1)Cc2nc3cc(ccc3n2CC4CCN(CC4)C(=O)OC(C)(C)C)C

Canonical_SMILES Cc1ccc2c(c1)nc(n2CC1CCN(CC1)C(=O)OC(C)(C)C)Cc1ccccc1

InChI 1/C26H33N3O2/c1-19-10-11-23-22(16-19)27-24(17-20-8-6-5-7-9-20)29(23)18-21-12-14-28(15-13-21)25(30)31-26(2,3)4/h5-11,16,21H,12-15,17-18H2,1-4H3

InChI_3D 1S/C26H33N3O2/c1-19-10-11-23-22(16-19)27-24(17-20-8-6-5-7-9-20)29(23)18-21-12-14-28(15-13-21)25(30)31-26(2,3)4/h5-11,16,21H,12-15,17-18H2,1-4H3

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,5,6,7,15,16,17,18,8,24,25,10,9,19,11,12,13,14,26,27,29,28,30,31/E:(2,3,4)(6,7)(8,9)(12,13)(14,15)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;s15;s16;s15s16;s10;;;;s9s13;s19;s21s22s23;s11d13;s12s13s25;s14s17s18;d14;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:7.2962,-.5034,0;6.7988,-1.3709,0;6.7986,.3641,0;5.7936,-1.371,0;5.7934,.364,0;;.868,.5079,0;.868,-1.5037,0;5.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;2.4188,5.7187,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;3.5437,2.9264,0;-.8653,-1.507,0;2.2879,8.3612,0;3.5891,7.8073,0;1.734,7.06,0;4.2858,-.5035,0;3.0029,1.262,0;2.6615,7.4337,0;2.6938,-1.3184,0;2.6938,.311,0;2.7924,4.7911,0;1.4286,5.8589,0;3.0352,6.5061,0;7.7962,-.5033,0;7.0494,-1.8035,0;7.0493,.7968,0;5.5449,-1.8047,0;5.5447,.7978,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;3.9847,2.6908,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;1.8241,8.1744,0;2.7516,8.548,0;2.101,8.825,0;3.4023,8.2711,0;3.7759,7.3435,0;4.0529,7.9942,0;1.9208,6.5962,0;1.5471,7.5238,0;1.2702,6.8731,0;4.2858,-1.0035,0;4.2858,-.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;

Duplicates CHEMBL5197716

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197716.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197716.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197716.sdf

Formula	C₂₆H₃₃N₃O₂
MW	419.57
InChIKey	FDLYMKDTXRCWEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	5.5205
PSA	47.36
MR	129.893
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.75558
PM7_Total_Energy_ev	-4788.91586
PM7_Electronic_Energy_ev	-44482.30624
PM7_Dipole_Debye	4.75075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	453.42
PM7_COSMO_Volue_cubic_ang	538.65
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	2.3094657919400188
OPENEYE_Name	~{tert}-butyl 4-[(2-benzyl-5-methyl-benzimidazol-1-yl)methyl]piperidine-1-carboxylate
SMILES	c1ccc(cc1)Cc2nc3cc(ccc3n2CC4CCN(CC4)C(=O)OC(C)(C)C)C
Canonical_SMILES	Cc1ccc2c(c1)nc(n2CC1CCN(CC1)C(=O)OC(C)(C)C)Cc1ccccc1
InChI	1/C26H33N3O2/c1-19-10-11-23-22(16-19)27-24(17-20-8-6-5-7-9-20)29(23)18-21-12-14-28(15-13-21)25(30)31-26(2,3)4/h5-11,16,21H,12-15,17-18H2,1-4H3
InChI_3D	1S/C26H33N3O2/c1-19-10-11-23-22(16-19)27-24(17-20-8-6-5-7-9-20)29(23)18-21-12-14-28(15-13-21)25(30)31-26(2,3)4/h5-11,16,21H,12-15,17-18H2,1-4H3
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,5,6,7,15,16,17,18,8,24,25,10,9,19,11,12,13,14,26,27,29,28,30,31/E:(2,3,4)(6,7)(8,9)(12,13)(14,15)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;;s15;s16;s15s16;s10;;;;s9s13;s19;s21s22s23;s11d13;s12s13s25;s14s17s18;d14;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:7.2962,-.5034,0;6.7988,-1.3709,0;6.7986,.3641,0;5.7936,-1.371,0;5.7934,.364,0;;.868,.5079,0;.868,-1.5037,0;5.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;2.4188,5.7187,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;3.5437,2.9264,0;-.8653,-1.507,0;2.2879,8.3612,0;3.5891,7.8073,0;1.734,7.06,0;4.2858,-.5035,0;3.0029,1.262,0;2.6615,7.4337,0;2.6938,-1.3184,0;2.6938,.311,0;2.7924,4.7911,0;1.4286,5.8589,0;3.0352,6.5061,0;7.7962,-.5033,0;7.0494,-1.8035,0;7.0493,.7968,0;5.5449,-1.8047,0;5.5447,.7978,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;3.9847,2.6908,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;1.8241,8.1744,0;2.7516,8.548,0;2.101,8.825,0;3.4023,8.2711,0;3.7759,7.3435,0;4.0529,7.9942,0;1.9208,6.5962,0;1.5471,7.5238,0;1.2702,6.8731,0;4.2858,-1.0035,0;4.2858,-.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;
Duplicates	CHEMBL5197716
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197716.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197716.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197716.sdf