CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102304_p7 (2453)

Formula C₁₃H₁₉N₂

MW 203.31

InChIKey UEEWQVIDNZDBTO-FJCJQQRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.403

PSA 17.33

MR 66.3977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.00288

PM7_Total_Energy_ev -2218.88177

PM7_Electronic_Energy_ev -15173.02673

PM7_Dipole_Debye 9.2244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.933

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 248.25

PM7_COSMO_Volue_cubic_ang 271.82

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 12.933

PM7_Energy_Gap_ev 9.262

PM7_Global_Hardness_ev 4.631

PM7_Global_Softness_ev 0.21593608291945585

PM7_Chemical_Potential_ev -8.302

PM7_Electronigativity_ev 8.302

PM7_Back_Donation_Energy_ev -1.15775

PM7_Electrophilicity_ev 7.441503347009285

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

SMILES c1cc(cnc1)CC[NH+]2C3CCC2CC3

Canonical_SMILES c1ccc(cn1)CC[N@@H+]1[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/p+1/fC13H19N2/h15H/q+1

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/p+1/t12-,13+

AuxInfo 1/1/N:1,2,6,7,8,9,12,3,13,4,5,10,11,14,15/E:(3,4,5,6)(12,13)/F:m/E:m/rA:34nCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/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;s15;/rC:4.2488,-2.007,0;3.4526,-1.4019,0;4.1192,-3.0039,0;2.3987,-2.7803,0;2.5282,-1.7834,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;1.7348,-1.1748,0;.9413,-.5662,0;3.1935,-3.3955,0;-.4473,.4988,0;4.7101,-1.8143,0;3.5171,-.9061,0;4.5173,-3.3064,0;1.9365,-2.971,0;.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;1.4305,-1.5716,0;2.0391,-.7781,0;.637,-.963,0;1.2456,-.1695,0;-.0511,.8038,0;

Duplicates CHEMBL102304_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p7.sdf

Formula	C₁₃H₁₉N₂
MW	203.31
InChIKey	UEEWQVIDNZDBTO-FJCJQQRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.403
PSA	17.33
MR	66.3977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.00288
PM7_Total_Energy_ev	-2218.88177
PM7_Electronic_Energy_ev	-15173.02673
PM7_Dipole_Debye	9.2244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.933
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	248.25
PM7_COSMO_Volue_cubic_ang	271.82
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	12.933
PM7_Energy_Gap_ev	9.262
PM7_Global_Hardness_ev	4.631
PM7_Global_Softness_ev	0.21593608291945585
PM7_Chemical_Potential_ev	-8.302
PM7_Electronigativity_ev	8.302
PM7_Back_Donation_Energy_ev	-1.15775
PM7_Electrophilicity_ev	7.441503347009285
OPENEYE_Name	7-[2-(3-pyridyl)ethyl]-7-azoniabicyclo[2.2.1]heptane
SMILES	c1cc(cnc1)CC[NH+]2C3CCC2CC3
Canonical_SMILES	c1ccc(cn1)CC[N@@H+]1[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/p+1/fC13H19N2/h15H/q+1
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/p+1/t12-,13+
AuxInfo	1/1/N:1,2,6,7,8,9,12,3,13,4,5,10,11,14,15/E:(3,4,5,6)(12,13)/F:m/E:m/rA:34nCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/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;s15;/rC:4.2488,-2.007,0;3.4526,-1.4019,0;4.1192,-3.0039,0;2.3987,-2.7803,0;2.5282,-1.7834,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;1.7348,-1.1748,0;.9413,-.5662,0;3.1935,-3.3955,0;-.4473,.4988,0;4.7101,-1.8143,0;3.5171,-.9061,0;4.5173,-3.3064,0;1.9365,-2.971,0;.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;1.4305,-1.5716,0;2.0391,-.7781,0;.637,-.963,0;1.2456,-.1695,0;-.0511,.8038,0;
Duplicates	CHEMBL102304_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102304_p7.sdf