CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112246 (13411)

Formula C₁₄H₂₁N₃O₃

MW 279.34

InChIKey GCTVYNAQYNTXBH-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.1339

PSA 63.69

MR 80.0547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.77003

PM7_Total_Energy_ev -3447.83877

PM7_Electronic_Energy_ev -24031.08835

PM7_Dipole_Debye 3.26136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev 0.057

PM7_COSMO_Area_square_ang 316.72

PM7_COSMO_Volue_cubic_ang 341.31

PM7_Electron_Affinity_ev -0.057

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.893

PM7_Global_Hardness_ev 4.4465

PM7_Global_Softness_ev 0.2248959856066569

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.111625

PM7_Electrophilicity_ev 2.166615343528618

OPENEYE_Name ethyl 4-[(4-methoxy-2-pyridyl)amino]piperidine-1-carboxylate

SMILES c1cnc(cc1OC)NC2CCN(CC2)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCC(CC1)Nc1nccc(c1)OC

InChI 1/C14H21N3O3/c1-3-20-14(18)17-8-5-11(6-9-17)16-13-10-12(19-2)4-7-15-13/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,15,16)/f/h16H

InChI_3D 1S/C14H21N3O3/c1-3-20-14(18)17-8-5-11(6-9-17)16-13-10-12(19-2)4-7-15-13/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,15,16)

AuxInfo 1/1/N:12,13,14,1,7,8,3,9,10,2,11,4,5,6,15,17,16,18,19,20/E:(5,6)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;;s7;s8;s7s8;;;s12;s3d5;s6s9s10;s5s11;d6;s4s13;s6s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;6.2146,1.6318,0;3.8855,.3502,0;3.5909,2.06,0;4.8761,.5209,0;4.5815,2.2307,0;3.248,1.1207,0;8.8254,1.2028,0;.866,-1.5,0;7.8399,1.033,0;0,2.0104,0;5.2292,1.462,0;1.735,2.0001,0;6.5603,2.5702,0;0,-1,0;6.8544,.8632,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4511,.1028,0;4.0542,-.1204,0;3.5924,2.56,0;3.0987,2.1479,0;4.8732,.0209,0;5.3678,.4302,0;5.0146,2.4807,0;4.4114,2.7009,0;2.9247,.7392,0;8.9103,.7101,0;8.7405,1.6956,0;9.3181,1.2877,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;7.755,1.5258,0;7.9248,.5403,0;1.7365,2.5001,0;

Duplicates CHEMBL112246

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112246.sdf

Formula	C₁₄H₂₁N₃O₃
MW	279.34
InChIKey	GCTVYNAQYNTXBH-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.1339
PSA	63.69
MR	80.0547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.77003
PM7_Total_Energy_ev	-3447.83877
PM7_Electronic_Energy_ev	-24031.08835
PM7_Dipole_Debye	3.26136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	0.057
PM7_COSMO_Area_square_ang	316.72
PM7_COSMO_Volue_cubic_ang	341.31
PM7_Electron_Affinity_ev	-0.057
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.893
PM7_Global_Hardness_ev	4.4465
PM7_Global_Softness_ev	0.2248959856066569
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.111625
PM7_Electrophilicity_ev	2.166615343528618
OPENEYE_Name	ethyl 4-[(4-methoxy-2-pyridyl)amino]piperidine-1-carboxylate
SMILES	c1cnc(cc1OC)NC2CCN(CC2)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC(CC1)Nc1nccc(c1)OC
InChI	1/C14H21N3O3/c1-3-20-14(18)17-8-5-11(6-9-17)16-13-10-12(19-2)4-7-15-13/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,15,16)/f/h16H
InChI_3D	1S/C14H21N3O3/c1-3-20-14(18)17-8-5-11(6-9-17)16-13-10-12(19-2)4-7-15-13/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,15,16)
AuxInfo	1/1/N:12,13,14,1,7,8,3,9,10,2,11,4,5,6,15,17,16,18,19,20/E:(5,6)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;;s7;s8;s7s8;;;s12;s3d5;s6s9s10;s5s11;d6;s4s13;s6s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;6.2146,1.6318,0;3.8855,.3502,0;3.5909,2.06,0;4.8761,.5209,0;4.5815,2.2307,0;3.248,1.1207,0;8.8254,1.2028,0;.866,-1.5,0;7.8399,1.033,0;0,2.0104,0;5.2292,1.462,0;1.735,2.0001,0;6.5603,2.5702,0;0,-1,0;6.8544,.8632,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4511,.1028,0;4.0542,-.1204,0;3.5924,2.56,0;3.0987,2.1479,0;4.8732,.0209,0;5.3678,.4302,0;5.0146,2.4807,0;4.4114,2.7009,0;2.9247,.7392,0;8.9103,.7101,0;8.7405,1.6956,0;9.3181,1.2877,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;7.755,1.5258,0;7.9248,.5403,0;1.7365,2.5001,0;
Duplicates	CHEMBL112246
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112246.sdf