CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105736 (5950)

Formula C₁₂H₁₆N₂O

MW 204.27

InChIKey WROATETZDRFWFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.2864

PSA 25.36

MR 62.871

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.85033

PM7_Total_Energy_ev -2356.55435

PM7_Electronic_Energy_ev -15285.82992

PM7_Dipole_Debye 3.74457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.897

PM7_LUMO_Energy_ev -0.013

PM7_COSMO_Area_square_ang 237.43

PM7_COSMO_Volue_cubic_ang 253.74

PM7_Electron_Affinity_ev 0.013

PM7_Ionization_Energy_ev 7.897

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -3.955

PM7_Electronigativity_ev 3.955

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 1.984021435819381

OPENEYE_Name 7-(6-methoxy-3-pyridyl)-7-azabicyclo[2.2.1]heptane

SMILES c1cc(ncc1N2C3CCC2CC3)OC

Canonical_SMILES COc1ccc(cn1)N1[C@@H]2CC[C@H]1CC2

InChI 1/C12H16N2O/c1-15-12-7-6-11(8-13-12)14-9-2-3-10(14)5-4-9/h6-10H,2-5H2,1H3

InChI_3D 1S/C12H16N2O/c1-15-12-7-6-11(8-13-12)14-9-2-3-10(14)5-4-9/h6-10H,2-5H2,1H3/t9-,10+

AuxInfo 1/0/N:12,6,7,8,9,1,2,3,10,11,4,5,13,14,15/E:(2,3,4,5)(9,10)/rA:31nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;s8;s6s8;s7s9;;s3d5;s4s10s11;s5s12;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:1.8047,-.3647,0;2.8047,-.3682,0;1.8058,1.3705,0;1.3027,.5002,0;3.3079,.502,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;4.8047,-.3694,0;2.811,1.3758,0;-.4473,.4988,0;4.3078,.4985,0;1.5544,-.7975,0;3.0538,-.8017,0;1.5548,1.8029,0;.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;5.2387,-.1209,0;4.3708,-.6178,0;5.0532,-.8033,0;

Duplicates CHEMBL105736

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105736.sdf

Formula	C₁₂H₁₆N₂O
MW	204.27
InChIKey	WROATETZDRFWFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.2864
PSA	25.36
MR	62.871
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.85033
PM7_Total_Energy_ev	-2356.55435
PM7_Electronic_Energy_ev	-15285.82992
PM7_Dipole_Debye	3.74457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.897
PM7_LUMO_Energy_ev	-0.013
PM7_COSMO_Area_square_ang	237.43
PM7_COSMO_Volue_cubic_ang	253.74
PM7_Electron_Affinity_ev	0.013
PM7_Ionization_Energy_ev	7.897
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-3.955
PM7_Electronigativity_ev	3.955
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	1.984021435819381
OPENEYE_Name	7-(6-methoxy-3-pyridyl)-7-azabicyclo[2.2.1]heptane
SMILES	c1cc(ncc1N2C3CCC2CC3)OC
Canonical_SMILES	COc1ccc(cn1)N1[C@@H]2CC[C@H]1CC2
InChI	1/C12H16N2O/c1-15-12-7-6-11(8-13-12)14-9-2-3-10(14)5-4-9/h6-10H,2-5H2,1H3
InChI_3D	1S/C12H16N2O/c1-15-12-7-6-11(8-13-12)14-9-2-3-10(14)5-4-9/h6-10H,2-5H2,1H3/t9-,10+
AuxInfo	1/0/N:12,6,7,8,9,1,2,3,10,11,4,5,13,14,15/E:(2,3,4,5)(9,10)/rA:31nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;s8;s6s8;s7s9;;s3d5;s4s10s11;s5s12;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/rC:1.8047,-.3647,0;2.8047,-.3682,0;1.8058,1.3705,0;1.3027,.5002,0;3.3079,.502,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;4.8047,-.3694,0;2.811,1.3758,0;-.4473,.4988,0;4.3078,.4985,0;1.5544,-.7975,0;3.0538,-.8017,0;1.5548,1.8029,0;.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;5.2387,-.1209,0;4.3708,-.6178,0;5.0532,-.8033,0;
Duplicates	CHEMBL105736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105736.sdf