CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112247 (13412)

Formula C₁₃H₁₉N₃O₂

MW 249.31

InChIKey LIKFZBWZGQWAMR-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.1253

PSA 54.46

MR 73.5627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.99319

PM7_Total_Energy_ev -3002.83469

PM7_Electronic_Energy_ev -20361.66045

PM7_Dipole_Debye 3.11406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 287.6

PM7_COSMO_Volue_cubic_ang 308.37

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -4.4335

PM7_Electronigativity_ev 4.4335

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 2.2476755002858777

OPENEYE_Name ethyl 4-(2-pyridylamino)piperidine-1-carboxylate

SMILES c1ccnc(c1)NC2CCN(CC2)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCC(CC1)Nc1ccccn1

InChI 1/C13H19N3O2/c1-2-18-13(17)16-9-6-11(7-10-16)15-12-5-3-4-8-14-12/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,14,15)/f/h15H

InChI_3D 1S/C13H19N3O2/c1-2-18-13(17)16-9-6-11(7-10-16)15-12-5-3-4-8-14-12/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,14,15)

AuxInfo 1/1/N:12,13,1,2,3,7,8,4,9,10,11,5,6,14,16,15,17,18/E:(6,7)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s7;s8;s7s8;;s12;d4s5;s6s9s10;s5s11;d6;s6s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6798,6.0524,0;1.3973,4.6895,0;2.7241,3.5717,0;2.0449,5.4583,0;3.3718,4.3404,0;1.7402,3.7501,0;4.6282,8.5223,0;3.9839,7.7575,0;0,2.0104,0;3.0355,5.2876,0;1.735,2.0001,0;4.6642,5.8768,0;3.3396,6.9928,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.9642,4.4396,0;1.0763,5.0729,0;3.1564,3.3204,0;2.5513,3.1025,0;1.6119,5.7083,0;2.215,5.9285,0;3.8063,4.5879,0;3.6917,3.9561,0;1.2477,3.6638,0;4.2458,8.8445,0;5.0106,8.2001,0;4.9504,8.9047,0;4.3663,7.4354,0;3.6015,8.0797,0;2.1673,1.7489,0;

Duplicates CHEMBL112247

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112247.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112247.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112247.sdf

Formula	C₁₃H₁₉N₃O₂
MW	249.31
InChIKey	LIKFZBWZGQWAMR-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.1253
PSA	54.46
MR	73.5627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.99319
PM7_Total_Energy_ev	-3002.83469
PM7_Electronic_Energy_ev	-20361.66045
PM7_Dipole_Debye	3.11406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	287.6
PM7_COSMO_Volue_cubic_ang	308.37
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-4.4335
PM7_Electronigativity_ev	4.4335
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	2.2476755002858777
OPENEYE_Name	ethyl 4-(2-pyridylamino)piperidine-1-carboxylate
SMILES	c1ccnc(c1)NC2CCN(CC2)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC(CC1)Nc1ccccn1
InChI	1/C13H19N3O2/c1-2-18-13(17)16-9-6-11(7-10-16)15-12-5-3-4-8-14-12/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,14,15)/f/h15H
InChI_3D	1S/C13H19N3O2/c1-2-18-13(17)16-9-6-11(7-10-16)15-12-5-3-4-8-14-12/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,14,15)
AuxInfo	1/1/N:12,13,1,2,3,7,8,4,9,10,11,5,6,14,16,15,17,18/E:(6,7)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s7;s8;s7s8;;s12;d4s5;s6s9s10;s5s11;d6;s6s13;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6798,6.0524,0;1.3973,4.6895,0;2.7241,3.5717,0;2.0449,5.4583,0;3.3718,4.3404,0;1.7402,3.7501,0;4.6282,8.5223,0;3.9839,7.7575,0;0,2.0104,0;3.0355,5.2876,0;1.735,2.0001,0;4.6642,5.8768,0;3.3396,6.9928,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.9642,4.4396,0;1.0763,5.0729,0;3.1564,3.3204,0;2.5513,3.1025,0;1.6119,5.7083,0;2.215,5.9285,0;3.8063,4.5879,0;3.6917,3.9561,0;1.2477,3.6638,0;4.2458,8.8445,0;5.0106,8.2001,0;4.9504,8.9047,0;4.3663,7.4354,0;3.6015,8.0797,0;2.1673,1.7489,0;
Duplicates	CHEMBL112247
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112247.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112247.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112247.sdf