CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110015_p0 (10801)

Formula C₂₃H₂₉N₃

MW 347.5

InChIKey AVZBRDQUOYFHJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 5.0562

PSA 20.54

MR 113.713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.78542

PM7_Total_Energy_ev -3774.69779

PM7_Electronic_Energy_ev -30096.57003

PM7_Dipole_Debye 3.53771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 413.66

PM7_COSMO_Volue_cubic_ang 451

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.63089923870643

OPENEYE_Name 7-methyl-2-[4-[4-(1-piperidyl)butyl]phenyl]imidazo[1,2-a]pyridine

SMILES c1cc(ccc1c2cn3c(n2)cc(cc3)C)CCCCN4CCCCC4

Canonical_SMILES Cc1ccn2c(c1)nc(c2)c1ccc(cc1)CCCCN1CCCCC1

InChI 1/C23H29N3/c1-19-12-16-26-18-22(24-23(26)17-19)21-10-8-20(9-11-21)7-3-6-15-25-13-4-2-5-14-25/h8-12,16-18H,2-7,13-15H2,1H3

InChI_3D 1S/C23H29N3/c1-19-12-16-26-18-22(24-23(26)17-19)21-10-8-20(9-11-21)7-3-6-15-25-13-4-2-5-14-25/h8-12,16-18H,2-7,13-15H2,1H3

AuxInfo 1/0/N:19,14,21,15,16,22,20,3,4,1,2,11,17,18,23,12,10,5,13,7,6,8,9,24,26,25/E:(4,5)(8,9)(10,11)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;;d11;d10s11;;s14;s14;s15;s16;s13;s7;s20;s21;s22;s8d9;s5s9s12;s17s18s23;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;2.6938,.311,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;13.3066,-.503,0;12.8092,-1.3705,0;12.8091,.3645,0;11.804,-1.3706,0;11.8039,.3644,0;-.8653,-1.507,0;7.2962,-.5034,0;8.2962,-.5033,0;9.2962,-.5032,0;10.2962,-.5032,0;2.6938,-1.3184,0;1.736,0,0;11.2962,-.5031,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;13.6899,-.182,0;13.69,-.824,0;13.2793,-1.5406,0;12.7228,-1.863,0;12.7227,.8569,0;13.2792,.5346,0;11.8918,-1.8628,0;11.3348,-1.5435,0;11.3347,.5372,0;11.8916,.8566,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;7.2962,-.0034,0;7.2962,-1.0034,0;8.2962,-.0033,0;8.2962,-1.0033,0;9.2962,-.0032,0;9.2962,-1.0032,0;10.2962,-.0032,0;10.2962,-1.0032,0;

Duplicates CHEMBL110015_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110015_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110015_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110015_p0.sdf

Formula	C₂₃H₂₉N₃
MW	347.5
InChIKey	AVZBRDQUOYFHJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	5.0562
PSA	20.54
MR	113.713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.78542
PM7_Total_Energy_ev	-3774.69779
PM7_Electronic_Energy_ev	-30096.57003
PM7_Dipole_Debye	3.53771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	413.66
PM7_COSMO_Volue_cubic_ang	451
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.63089923870643
OPENEYE_Name	7-methyl-2-[4-[4-(1-piperidyl)butyl]phenyl]imidazo[1,2-a]pyridine
SMILES	c1cc(ccc1c2cn3c(n2)cc(cc3)C)CCCCN4CCCCC4
Canonical_SMILES	Cc1ccn2c(c1)nc(c2)c1ccc(cc1)CCCCN1CCCCC1
InChI	1/C23H29N3/c1-19-12-16-26-18-22(24-23(26)17-19)21-10-8-20(9-11-21)7-3-6-15-25-13-4-2-5-14-25/h8-12,16-18H,2-7,13-15H2,1H3
InChI_3D	1S/C23H29N3/c1-19-12-16-26-18-22(24-23(26)17-19)21-10-8-20(9-11-21)7-3-6-15-25-13-4-2-5-14-25/h8-12,16-18H,2-7,13-15H2,1H3
AuxInfo	1/0/N:19,14,21,15,16,22,20,3,4,1,2,11,17,18,23,12,10,5,13,7,6,8,9,24,26,25/E:(4,5)(8,9)(10,11)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;;d11;d10s11;;s14;s14;s15;s16;s13;s7;s20;s21;s22;s8d9;s5s9s12;s17s18s23;s1;s2;s3;s4;s5;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;2.6938,.311,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;13.3066,-.503,0;12.8092,-1.3705,0;12.8091,.3645,0;11.804,-1.3706,0;11.8039,.3644,0;-.8653,-1.507,0;7.2962,-.5034,0;8.2962,-.5033,0;9.2962,-.5032,0;10.2962,-.5032,0;2.6938,-1.3184,0;1.736,0,0;11.2962,-.5031,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;13.6899,-.182,0;13.69,-.824,0;13.2793,-1.5406,0;12.7228,-1.863,0;12.7227,.8569,0;13.2792,.5346,0;11.8918,-1.8628,0;11.3348,-1.5435,0;11.3347,.5372,0;11.8916,.8566,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;7.2962,-.0034,0;7.2962,-1.0034,0;8.2962,-.0033,0;8.2962,-1.0033,0;9.2962,-.0032,0;9.2962,-1.0032,0;10.2962,-.0032,0;10.2962,-1.0032,0;
Duplicates	CHEMBL110015_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110015_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110015_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110015_p0.sdf