CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104699_p0 (4889)

Formula C₁₂H₁₆N₂

MW 188.27

InChIKey PWCQAYFBMQDYNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.1463

PSA 16.13

MR 60.628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.82044

PM7_Total_Energy_ev -2061.53703

PM7_Electronic_Energy_ev -13577.43369

PM7_Dipole_Debye 0.72541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 224.17

PM7_COSMO_Volue_cubic_ang 245.26

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.3040740360040006

OPENEYE_Name 7-(2-pyridylmethyl)-7-azabicyclo[2.2.1]heptane

SMILES c1ccnc(c1)CN2C3CCC2CC3

Canonical_SMILES c1ccc(nc1)CN1[C@@H]2CC[C@H]1CC2

InChI 1/C12H16N2/c1-2-8-13-10(3-1)9-14-11-4-5-12(14)7-6-11/h1-3,8,11-12H,4-7,9H2

InChI_3D 1S/C12H16N2/c1-2-8-13-10(3-1)9-14-11-4-5-12(14)7-6-11/h1-3,8,11-12H,4-7,9H2/t11-,12+

AuxInfo 1/0/N:1,2,3,6,7,8,9,4,12,5,10,11,13,14/E:(4,5,6,7)(11,12)/rA:30nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;s8;s6s8;s7s9;s5;d4s5;s10s11s12;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;/rC:3.802,1.3744,0;4.3078,.5117,0;2.802,1.3735,0;3.8085,-.3607,0;2.3027,.5011,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;1.3027,.5002,0;2.8034,-.3705,0;-.4473,.4988,0;4.0504,1.8083,0;4.8078,.5143,0;2.551,1.8059,0;4.0614,-.7921,0;.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;1.3031,.0002,0;1.3023,1.0002,0;

Duplicates CHEMBL104699_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p0.sdf

Formula	C₁₂H₁₆N₂
MW	188.27
InChIKey	PWCQAYFBMQDYNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.1463
PSA	16.13
MR	60.628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.82044
PM7_Total_Energy_ev	-2061.53703
PM7_Electronic_Energy_ev	-13577.43369
PM7_Dipole_Debye	0.72541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	224.17
PM7_COSMO_Volue_cubic_ang	245.26
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.3040740360040006
OPENEYE_Name	7-(2-pyridylmethyl)-7-azabicyclo[2.2.1]heptane
SMILES	c1ccnc(c1)CN2C3CCC2CC3
Canonical_SMILES	c1ccc(nc1)CN1[C@@H]2CC[C@H]1CC2
InChI	1/C12H16N2/c1-2-8-13-10(3-1)9-14-11-4-5-12(14)7-6-11/h1-3,8,11-12H,4-7,9H2
InChI_3D	1S/C12H16N2/c1-2-8-13-10(3-1)9-14-11-4-5-12(14)7-6-11/h1-3,8,11-12H,4-7,9H2/t11-,12+
AuxInfo	1/0/N:1,2,3,6,7,8,9,4,12,5,10,11,13,14/E:(4,5,6,7)(11,12)/rA:30nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;s8;s6s8;s7s9;s5;d4s5;s10s11s12;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;/rC:3.802,1.3744,0;4.3078,.5117,0;2.802,1.3735,0;3.8085,-.3607,0;2.3027,.5011,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;1.3027,.5002,0;2.8034,-.3705,0;-.4473,.4988,0;4.0504,1.8083,0;4.8078,.5143,0;2.551,1.8059,0;4.0614,-.7921,0;.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;1.3031,.0002,0;1.3023,1.0002,0;
Duplicates	CHEMBL104699_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p0.sdf