CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112198 (13360)

Formula C₁₅H₂₃N₃O₃

MW 293.37

InChIKey KGIKZYZMTIMJTM-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

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 1.73

logP 2.524

PSA 63.69

MR 84.8617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.85788

PM7_Total_Energy_ev -3597.88467

PM7_Electronic_Energy_ev -25746.45504

PM7_Dipole_Debye 3.52658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 336.97

PM7_COSMO_Volue_cubic_ang 361.46

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.135430240395417

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

SMILES c1cnc(cc1OCC)NC2CCN(CC2)C(=O)OCC

Canonical_SMILES CCOc1ccnc(c1)NC1CCN(CC1)C(=O)OCC

InChI 1/C15H23N3O3/c1-3-20-13-5-8-16-14(11-13)17-12-6-9-18(10-7-12)15(19)21-4-2/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/f/h17H

InChI_3D 1S/C15H23N3O3/c1-3-20-13-5-8-16-14(11-13)17-12-6-9-18(10-7-12)15(19)21-4-2/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:12,13,14,15,1,7,8,3,9,10,2,11,4,5,6,16,18,17,19,20,21/E:(6,7)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;;s7;s8;s7s8;;;s12;s13;s3d5;s6s9s10;s5s11;d6;s4s14;s6s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;/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;-1.7321,-2,0;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;-1.9821,-1.567,0;-1.4821,-2.433,0;-2.1651,-2.25,0;8.9103,.7101,0;8.7405,1.6956,0;9.3181,1.2877,0;-.616,-1.933,0;-1.116,-1.067,0;7.755,1.5258,0;7.9248,.5403,0;1.7365,2.5001,0;

Duplicates CHEMBL112198

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112198.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112198.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112198.sdf

Formula	C₁₅H₂₃N₃O₃
MW	293.37
InChIKey	KGIKZYZMTIMJTM-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
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	1.73
logP	2.524
PSA	63.69
MR	84.8617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.85788
PM7_Total_Energy_ev	-3597.88467
PM7_Electronic_Energy_ev	-25746.45504
PM7_Dipole_Debye	3.52658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	336.97
PM7_COSMO_Volue_cubic_ang	361.46
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.135430240395417
OPENEYE_Name	ethyl 4-[(4-ethoxy-2-pyridyl)amino]piperidine-1-carboxylate
SMILES	c1cnc(cc1OCC)NC2CCN(CC2)C(=O)OCC
Canonical_SMILES	CCOc1ccnc(c1)NC1CCN(CC1)C(=O)OCC
InChI	1/C15H23N3O3/c1-3-20-13-5-8-16-14(11-13)17-12-6-9-18(10-7-12)15(19)21-4-2/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/f/h17H
InChI_3D	1S/C15H23N3O3/c1-3-20-13-5-8-16-14(11-13)17-12-6-9-18(10-7-12)15(19)21-4-2/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:12,13,14,15,1,7,8,3,9,10,2,11,4,5,6,16,18,17,19,20,21/E:(6,7)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;;s7;s8;s7s8;;;s12;s13;s3d5;s6s9s10;s5s11;d6;s4s14;s6s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;/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;-1.7321,-2,0;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;-1.9821,-1.567,0;-1.4821,-2.433,0;-2.1651,-2.25,0;8.9103,.7101,0;8.7405,1.6956,0;9.3181,1.2877,0;-.616,-1.933,0;-1.116,-1.067,0;7.755,1.5258,0;7.9248,.5403,0;1.7365,2.5001,0;
Duplicates	CHEMBL112198
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112198.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112198.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112198.sdf