CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102304_p0 (2452)

Formula C₁₃H₁₈N₂

MW 202.3

InChIKey UEEWQVIDNZDBTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

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 2.14

logP 2.1888

PSA 16.13

MR 65.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.2994

PM7_Total_Energy_ev -2211.53216

PM7_Electronic_Energy_ev -14874.068

PM7_Dipole_Debye 3.80187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 245.91

PM7_COSMO_Volue_cubic_ang 267.27

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.921

PM7_Global_Hardness_ev 4.4605

PM7_Global_Softness_ev 0.22419011321600718

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.115125

PM7_Electrophilicity_ev 2.3580296211187086

OPENEYE_Name 7-[2-(3-pyridyl)ethyl]-7-azabicyclo[2.2.1]heptane

SMILES c1cc(cnc1)CCN2C3CCC2CC3

Canonical_SMILES c1ccc(cn1)CCN1[C@@H]2CC[C@H]1CC2

InChI 1/C13H18N2/c1-2-11(10-14-8-1)7-9-15-12-3-4-13(15)6-5-12/h1-2,8,10,12-13H,3-7,9H2

InChI_3D 1S/C13H18N2/c1-2-11(10-14-8-1)7-9-15-12-3-4-13(15)6-5-12/h1-2,8,10,12-13H,3-7,9H2/t12-,13+

AuxInfo 1/0/N:1,2,6,7,8,9,12,3,13,4,5,10,11,14,15/E:(3,4,5,6)(12,13)/rA:33nCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;;s8;s6s8;s7s9;s5;s12;d3s4;s10s11s13;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:4.8033,1.3728,0;3.8033,1.3676,0;5.3079,.5034,0;3.8073,-.3675,0;3.3027,.5019,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;2.3027,.5011,0;1.3027,.5002,0;4.8124,-.3711,0;-.4473,.4988,0;5.0517,1.8068,0;3.5523,1.8001,0;5.8078,.5061,0;3.557,-.8003,0;.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;2.3031,.0011,0;2.3023,1.0011,0;1.3031,.0002,0;1.3023,1.0002,0;

Duplicates CHEMBL102304_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p0.sdf

Formula	C₁₃H₁₈N₂
MW	202.3
InChIKey	UEEWQVIDNZDBTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
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	2.14
logP	2.1888
PSA	16.13
MR	65.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.2994
PM7_Total_Energy_ev	-2211.53216
PM7_Electronic_Energy_ev	-14874.068
PM7_Dipole_Debye	3.80187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	245.91
PM7_COSMO_Volue_cubic_ang	267.27
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.921
PM7_Global_Hardness_ev	4.4605
PM7_Global_Softness_ev	0.22419011321600718
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.115125
PM7_Electrophilicity_ev	2.3580296211187086
OPENEYE_Name	7-[2-(3-pyridyl)ethyl]-7-azabicyclo[2.2.1]heptane
SMILES	c1cc(cnc1)CCN2C3CCC2CC3
Canonical_SMILES	c1ccc(cn1)CCN1[C@@H]2CC[C@H]1CC2
InChI	1/C13H18N2/c1-2-11(10-14-8-1)7-9-15-12-3-4-13(15)6-5-12/h1-2,8,10,12-13H,3-7,9H2
InChI_3D	1S/C13H18N2/c1-2-11(10-14-8-1)7-9-15-12-3-4-13(15)6-5-12/h1-2,8,10,12-13H,3-7,9H2/t12-,13+
AuxInfo	1/0/N:1,2,6,7,8,9,12,3,13,4,5,10,11,14,15/E:(3,4,5,6)(12,13)/rA:33nCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;;s8;s6s8;s7s9;s5;s12;d3s4;s10s11s13;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:4.8033,1.3728,0;3.8033,1.3676,0;5.3079,.5034,0;3.8073,-.3675,0;3.3027,.5019,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;2.3027,.5011,0;1.3027,.5002,0;4.8124,-.3711,0;-.4473,.4988,0;5.0517,1.8068,0;3.5523,1.8001,0;5.8078,.5061,0;3.557,-.8003,0;.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;2.3031,.0011,0;2.3023,1.0011,0;1.3031,.0002,0;1.3023,1.0002,0;
Duplicates	CHEMBL102304_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p0.sdf