CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102945 (3055)

Formula C₁₁H₁₄N₂

MW 174.25

InChIKey MWCKJZBFGZWNKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 0

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 2

logP 2.2778

PSA 16.13

MR 56.379

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.58735

PM7_Total_Energy_ev -1911.6396

PM7_Electronic_Energy_ev -12043.81729

PM7_Dipole_Debye 4.60458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev 0.101

PM7_COSMO_Area_square_ang 207.67

PM7_COSMO_Volue_cubic_ang 221.97

PM7_Electron_Affinity_ev -0.101

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.066

PM7_Electronigativity_ev 4.066

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 1.9837240220782337

OPENEYE_Name 7-(3-pyridyl)-7-azabicyclo[2.2.1]heptane

SMILES c1cc(cnc1)N2C3CCC2CC3

Canonical_SMILES c1ccc(cn1)N1[C@@H]2CC[C@H]1CC2

InChI 1/C11H14N2/c1-2-11(8-12-7-1)13-9-3-4-10(13)6-5-9/h1-2,7-10H,3-6H2

InChI_3D 1S/C11H14N2/c1-2-11(8-12-7-1)13-9-3-4-10(13)6-5-9/h1-2,7-10H,3-6H2/t9-,10+

AuxInfo 1/0/N:1,2,6,7,8,9,3,4,10,11,5,12,13/E:(3,4,5,6)(9,10)/rA:27nCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;;s8;s6s8;s7s9;d3s4;s5s10s11;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:2.8033,1.3712,0;1.8033,1.366,0;3.3079,.5018,0;1.8073,-.3691,0;1.3027,.5002,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;2.8124,-.3728,0;-.4473,.4988,0;3.0517,1.8051,0;1.5523,1.7984,0;3.8078,.5044,0;1.557,-.802,0;.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 CHEMBL102945

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102945.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102945.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102945.sdf

Formula	C₁₁H₁₄N₂
MW	174.25
InChIKey	MWCKJZBFGZWNKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	0
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	2
logP	2.2778
PSA	16.13
MR	56.379
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.58735
PM7_Total_Energy_ev	-1911.6396
PM7_Electronic_Energy_ev	-12043.81729
PM7_Dipole_Debye	4.60458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	0.101
PM7_COSMO_Area_square_ang	207.67
PM7_COSMO_Volue_cubic_ang	221.97
PM7_Electron_Affinity_ev	-0.101
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.066
PM7_Electronigativity_ev	4.066
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	1.9837240220782337
OPENEYE_Name	7-(3-pyridyl)-7-azabicyclo[2.2.1]heptane
SMILES	c1cc(cnc1)N2C3CCC2CC3
Canonical_SMILES	c1ccc(cn1)N1[C@@H]2CC[C@H]1CC2
InChI	1/C11H14N2/c1-2-11(8-12-7-1)13-9-3-4-10(13)6-5-9/h1-2,7-10H,3-6H2
InChI_3D	1S/C11H14N2/c1-2-11(8-12-7-1)13-9-3-4-10(13)6-5-9/h1-2,7-10H,3-6H2/t9-,10+
AuxInfo	1/0/N:1,2,6,7,8,9,3,4,10,11,5,12,13/E:(3,4,5,6)(9,10)/rA:27nCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;;s8;s6s8;s7s9;d3s4;s5s10s11;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:2.8033,1.3712,0;1.8033,1.366,0;3.3079,.5018,0;1.8073,-.3691,0;1.3027,.5002,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;2.8124,-.3728,0;-.4473,.4988,0;3.0517,1.8051,0;1.5523,1.7984,0;3.8078,.5044,0;1.557,-.802,0;.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	CHEMBL102945
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102945.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102945.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102945.sdf