CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190290 (2532486)

Formula C₁₈H₁₉N₃

MW 277.37

InChIKey UXCNZGOJLMIAOV-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.2852

PSA 31.92

MR 90.9787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.6478

PM7_Total_Energy_ev -3025.07715

PM7_Electronic_Energy_ev -22027.14271

PM7_Dipole_Debye 4.70547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 314.03

PM7_COSMO_Volue_cubic_ang 343.87

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 2.4048647519582245

OPENEYE_Name 2-[4-(1-piperidyl)phenyl]-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)c3ccc(cc3)N4CCCCC4

Canonical_SMILES C1CCN(CC1)c1ccc(cc1)c1nc2c([nH]1)cccc2

InChI 1/C18H19N3/c1-4-12-21(13-5-1)15-10-8-14(9-11-15)18-19-16-6-2-3-7-17(16)20-18/h2-3,6-11H,1,4-5,12-13H2,(H,19,20)/f/h19H

InChI_3D 1S/C18H19N3/c1-4-12-21(13-5-1)15-10-8-14(9-11-15)18-19-16-6-2-3-7-17(16)20-18/h2-3,6-11H,1,4-5,12-13H2,(H,19,20)

AuxInfo 1/1/N:14,1,2,15,16,5,6,3,4,7,8,17,18,9,12,10,11,13,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(19,20)/F:14,2,1,15,16,6,5,3,4,7,8,17,18,9,12,11,10,13,20,19,21/E:(4,5)(8,9)(10,11)(12,13)/rA:40nCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s10d13;s11s13;s12s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;9.3066,.5025,0;8.8091,-.365,0;8.809,1.37,0;7.8039,-.365,0;7.8038,1.37,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;9.6899,.8236,0;9.69,.1815,0;9.2793,-.5351,0;8.7228,-.8575,0;8.7227,1.8625,0;9.2792,1.5401,0;7.8918,-.8573,0;7.3348,-.5379,0;7.3347,1.5428,0;7.8916,1.8622,0;2.8483,1.7923,0;

Duplicates CHEMBL5190290

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190290.sdf

Formula	C₁₈H₁₉N₃
MW	277.37
InChIKey	UXCNZGOJLMIAOV-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.2852
PSA	31.92
MR	90.9787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.6478
PM7_Total_Energy_ev	-3025.07715
PM7_Electronic_Energy_ev	-22027.14271
PM7_Dipole_Debye	4.70547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	314.03
PM7_COSMO_Volue_cubic_ang	343.87
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	2.4048647519582245
OPENEYE_Name	2-[4-(1-piperidyl)phenyl]-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)c3ccc(cc3)N4CCCCC4
Canonical_SMILES	C1CCN(CC1)c1ccc(cc1)c1nc2c([nH]1)cccc2
InChI	1/C18H19N3/c1-4-12-21(13-5-1)15-10-8-14(9-11-15)18-19-16-6-2-3-7-17(16)20-18/h2-3,6-11H,1,4-5,12-13H2,(H,19,20)/f/h19H
InChI_3D	1S/C18H19N3/c1-4-12-21(13-5-1)15-10-8-14(9-11-15)18-19-16-6-2-3-7-17(16)20-18/h2-3,6-11H,1,4-5,12-13H2,(H,19,20)
AuxInfo	1/1/N:14,1,2,15,16,5,6,3,4,7,8,17,18,9,12,10,11,13,19,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(19,20)/F:14,2,1,15,16,6,5,3,4,7,8,17,18,9,12,11,10,13,20,19,21/E:(4,5)(8,9)(10,11)(12,13)/rA:40nCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;s10d13;s11s13;s12s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;9.3066,.5025,0;8.8091,-.365,0;8.809,1.37,0;7.8039,-.365,0;7.8038,1.37,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;9.6899,.8236,0;9.69,.1815,0;9.2793,-.5351,0;8.7228,-.8575,0;8.7227,1.8625,0;9.2792,1.5401,0;7.8918,-.8573,0;7.3348,-.5379,0;7.3347,1.5428,0;7.8916,1.8622,0;2.8483,1.7923,0;
Duplicates	CHEMBL5190290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190290.sdf