CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07388 (6827)

Formula C₁₄H₂₁N₃O₂

MW 263.34

InChIKey LNRMJBWADUSJTA-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

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 1.77

logP 2.4337

PSA 54.46

MR 78.5287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.50322

PM7_Total_Energy_ev -3153.02443

PM7_Electronic_Energy_ev -22081.73912

PM7_Dipole_Debye 3.56385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 306.43

PM7_COSMO_Volue_cubic_ang 328.72

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 2.1389507154213034

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

SMILES c1cnc(cc1C)NC2CCN(CC2)C(=O)OCC

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

InChI 1/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)/f/h16H

InChI_3D 1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)

AuxInfo 1/1/N:13,12,14,1,7,8,3,9,10,2,4,11,5,6,15,17,16,18,19/E:(5,6)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;;s7;s8;s7s8;s4;;s13;s3d5;s6s9s10;s5s11;d6;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;0,-1,0;8.8254,1.2028,0;7.8399,1.033,0;0,2.0104,0;5.2292,1.462,0;1.735,2.0001,0;6.5603,2.5702,0;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;.5,-1,0;0,-1.5,0;-.5,-1,0;8.9103,.7101,0;8.7405,1.6956,0;9.3181,1.2877,0;7.755,1.5258,0;7.9248,.5403,0;1.7365,2.5001,0;

Duplicates DB07388

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07388.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07388.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07388.sdf

Formula	C₁₄H₂₁N₃O₂
MW	263.34
InChIKey	LNRMJBWADUSJTA-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
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	1.77
logP	2.4337
PSA	54.46
MR	78.5287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.50322
PM7_Total_Energy_ev	-3153.02443
PM7_Electronic_Energy_ev	-22081.73912
PM7_Dipole_Debye	3.56385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	306.43
PM7_COSMO_Volue_cubic_ang	328.72
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	2.1389507154213034
OPENEYE_Name	ethyl 4-[(4-methyl-2-pyridyl)amino]piperidine-1-carboxylate
SMILES	c1cnc(cc1C)NC2CCN(CC2)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC(CC1)Nc1nccc(c1)C
InChI	1/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)/f/h16H
InChI_3D	1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)
AuxInfo	1/1/N:13,12,14,1,7,8,3,9,10,2,4,11,5,6,15,17,16,18,19/E:(5,6)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;;s7;s8;s7s8;s4;;s13;s3d5;s6s9s10;s5s11;d6;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;0,-1,0;8.8254,1.2028,0;7.8399,1.033,0;0,2.0104,0;5.2292,1.462,0;1.735,2.0001,0;6.5603,2.5702,0;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;.5,-1,0;0,-1.5,0;-.5,-1,0;8.9103,.7101,0;8.7405,1.6956,0;9.3181,1.2877,0;7.755,1.5258,0;7.9248,.5403,0;1.7365,2.5001,0;
Duplicates	DB07388
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07388.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07388.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07388.sdf