CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105558 (5753)

Formula C₁₁H₁₃IN₂

MW 300.14

InChIKey UKJPYNDSKGZAHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 2.8824

PSA 16.13

MR 69.096

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.85629

PM7_Total_Energy_ev -2121.65271

PM7_Electronic_Energy_ev -13362.80154

PM7_Dipole_Debye 4.13609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 240.07

PM7_COSMO_Volue_cubic_ang 261.52

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.281

PM7_Electronigativity_ev 4.281

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 2.2476037527593817

OPENEYE_Name 7-(5-iodo-2-pyridyl)-7-azabicyclo[2.2.1]heptane

SMILES c1cc(ncc1I)N2C3CCC2CC3

Canonical_SMILES Ic1ccc(nc1)N1[C@@H]2CC[C@H]1CC2

InChI 1/C11H13IN2/c12-8-1-6-11(13-7-8)14-9-2-3-10(14)5-4-9/h1,6-7,9-10H,2-5H2

InChI_3D 1S/C11H13IN2/c12-8-1-6-11(13-7-8)14-9-2-3-10(14)5-4-9/h1,6-7,9-10H,2-5H2/t9-,10+

AuxInfo 1/0/N:1,6,7,8,9,2,3,4,10,11,5,14,12,13/E:(2,3,4,5)(9,10)/rA:27nCCCCCCCCCCCNNIHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;s8;s6s8;s7s9;s3d5;s5s10s11;s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:2.8035,-.3706,0;1.8034,-.3713,0;2.8071,1.3646,0;3.3078,.493,0;1.3027,.5002,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;1.802,1.3726,0;-.4473,.4988,0;4.3078,.4894,0;3.0526,-.8041,0;1.5532,-.8042,0;3.0593,1.7963,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-.8786,2.0322,0;

Duplicates CHEMBL105558

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105558.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105558.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105558.sdf

Formula	C₁₁H₁₃IN₂
MW	300.14
InChIKey	UKJPYNDSKGZAHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	2.8824
PSA	16.13
MR	69.096
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.85629
PM7_Total_Energy_ev	-2121.65271
PM7_Electronic_Energy_ev	-13362.80154
PM7_Dipole_Debye	4.13609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	240.07
PM7_COSMO_Volue_cubic_ang	261.52
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.281
PM7_Electronigativity_ev	4.281
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	2.2476037527593817
OPENEYE_Name	7-(5-iodo-2-pyridyl)-7-azabicyclo[2.2.1]heptane
SMILES	c1cc(ncc1I)N2C3CCC2CC3
Canonical_SMILES	Ic1ccc(nc1)N1[C@@H]2CC[C@H]1CC2
InChI	1/C11H13IN2/c12-8-1-6-11(13-7-8)14-9-2-3-10(14)5-4-9/h1,6-7,9-10H,2-5H2
InChI_3D	1S/C11H13IN2/c12-8-1-6-11(13-7-8)14-9-2-3-10(14)5-4-9/h1,6-7,9-10H,2-5H2/t9-,10+
AuxInfo	1/0/N:1,6,7,8,9,2,3,4,10,11,5,14,12,13/E:(2,3,4,5)(9,10)/rA:27nCCCCCCCCCCCNNIHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;s8;s6s8;s7s9;s3d5;s5s10s11;s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:2.8035,-.3706,0;1.8034,-.3713,0;2.8071,1.3646,0;3.3078,.493,0;1.3027,.5002,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;1.802,1.3726,0;-.4473,.4988,0;4.3078,.4894,0;3.0526,-.8041,0;1.5532,-.8042,0;3.0593,1.7963,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-.8786,2.0322,0;
Duplicates	CHEMBL105558
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105558.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105558.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105558.sdf