CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111930_p0 (13037)

Formula C₂₃H₂₅N₃

MW 343.47

InChIKey CJYUIOKVVRRMHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

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 5.09

logP 4.4751

PSA 20.54

MR 111.875

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.1507

PM7_Total_Energy_ev -3719.05894

PM7_Electronic_Energy_ev -28375.21762

PM7_Dipole_Debye 4.65006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 406.66

PM7_COSMO_Volue_cubic_ang 433.61

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.741704401519949

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

SMILES C(#CCCN1CCCCC1)c2ccc(cc2)c3cn4c(n3)cc(cc4)C

Canonical_SMILES Cc1ccn2c(c1)nc(c2)c1ccc(cc1)C#CCCN1CCCCC1

InChI 1/C23H25N3/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,2,4-6,13-15H2,1H3

InChI_3D 1S/C23H25N3/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,2,4-6,13-15H2,1H3

AuxInfo 1/0/N:21,16,2,17,18,22,1,3,4,5,6,13,19,20,23,14,12,7,15,8,9,10,11,24,26,25/E:(4,5)(8,9)(10,11)(13,14)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;s1s3d4;s5d6;d7s9;;s11;;d13;d12s13;;s16;s16;s17;s18;s15;s2;s22;s10d11;s7s11s14;s19s20s23;s3;s4;s5;s6;s7;s12;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:7.2962,-.5034,0;8.2962,-.5033,0;5.7988,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;2.6938,.311,0;6.2962,-.5034,0;4.2858,-.5035,0;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;9.2962,-.5032,0;10.2962,-.5032,0;2.6938,-1.3184,0;1.736,0,0;11.2962,-.5031,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;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;9.2962,-.0032,0;9.2962,-1.0032,0;10.2962,-.0032,0;10.2962,-1.0032,0;

Duplicates CHEMBL111930_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111930_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111930_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111930_p0.sdf

Formula	C₂₃H₂₅N₃
MW	343.47
InChIKey	CJYUIOKVVRRMHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
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	5.09
logP	4.4751
PSA	20.54
MR	111.875
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.1507
PM7_Total_Energy_ev	-3719.05894
PM7_Electronic_Energy_ev	-28375.21762
PM7_Dipole_Debye	4.65006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	406.66
PM7_COSMO_Volue_cubic_ang	433.61
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.741704401519949
OPENEYE_Name	7-methyl-2-[4-[4-(1-piperidyl)but-1-ynyl]phenyl]imidazo[1,2-a]pyridine
SMILES	C(#CCCN1CCCCC1)c2ccc(cc2)c3cn4c(n3)cc(cc4)C
Canonical_SMILES	Cc1ccn2c(c1)nc(c2)c1ccc(cc1)C#CCCN1CCCCC1
InChI	1/C23H25N3/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,2,4-6,13-15H2,1H3
InChI_3D	1S/C23H25N3/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,2,4-6,13-15H2,1H3
AuxInfo	1/0/N:21,16,2,17,18,22,1,3,4,5,6,13,19,20,23,14,12,7,15,8,9,10,11,24,26,25/E:(4,5)(8,9)(10,11)(13,14)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;s1s3d4;s5d6;d7s9;;s11;;d13;d12s13;;s16;s16;s17;s18;s15;s2;s22;s10d11;s7s11s14;s19s20s23;s3;s4;s5;s6;s7;s12;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:7.2962,-.5034,0;8.2962,-.5033,0;5.7988,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;2.6938,.311,0;6.2962,-.5034,0;4.2858,-.5035,0;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;9.2962,-.5032,0;10.2962,-.5032,0;2.6938,-1.3184,0;1.736,0,0;11.2962,-.5031,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;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;9.2962,-.0032,0;9.2962,-1.0032,0;10.2962,-.0032,0;10.2962,-1.0032,0;
Duplicates	CHEMBL111930_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111930_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111930_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111930_p0.sdf