CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108247_s0 (8813)

Formula C₂₁H₃₀N₂O₄

MW 374.48

InChIKey QWXZXAJVNZLOLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.8817

PSA 76.57

MR 107.43

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.86844

PM7_Total_Energy_ev -4538.72574

PM7_Electronic_Energy_ev -38467.30833

PM7_Dipole_Debye 3.1524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 405.65

PM7_COSMO_Volue_cubic_ang 480.72

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 9.212

PM7_Global_Hardness_ev 4.606

PM7_Global_Softness_ev 0.21710811984368214

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.1515

PM7_Electrophilicity_ev 2.5219713417281806

OPENEYE_Name 3-(3-pyridyl)propyl (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1cc(cnc1)CCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCCc1cccnc1)(C)C

InChI 1/C21H30N2O4/c1-4-21(2,3)18(24)19(25)23-13-6-5-11-17(23)20(26)27-14-8-10-16-9-7-12-22-15-16/h7,9,12,15,17H,4-6,8,10-11,13-14H2,1-3H3

InChI_3D 1S/C21H30N2O4/c1-4-21(2,3)18(24)19(25)23-13-6-5-11-17(23)20(26)27-14-8-10-16-9-7-12-22-15-16/h7,9,12,15,17H,4-6,8,10-11,13-14H2,1-3H3/t17-/m1/s1

AuxInfo 1/0/N:14,15,16,18,9,10,1,19,2,17,11,3,12,20,4,5,13,6,7,8,21,22,23,24,25,26,27/E:(2,3)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;;;s9;s9;s10;s8s11;;;;s5;s14;s17;s19;s6s15s16s18;d3s4;s7s12s13;d6;d7;d8;s8s20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.1788,-4.2446,0;2.8197,-3.4769,0;4.3272,-2.5075,0;6.5245,-4.1207,0;5.8859,-4.8903,0;6.1829,-3.1809,0;4.8955,-4.7182,0;5.1925,-3.0088,0;-.7769,-3.731,0;1.3647,-3.0881,0;1.0223,-5.0586,0;1.7328,-.0038,0;.2083,-3.9022,0;2.5981,-.505,0;3.4634,-1.0063,0;1.1935,-4.0734,0;0,2.0104,0;4.5438,-3.7765,0;2.5231,-5.1834,0;2.4753,-2.5381,0;3.4605,-3.0063,0;4.3287,-1.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9572,-3.8701,0;6.8473,-4.5026,0;6.32,-5.1383,0;5.7165,-5.3607,0;6.1821,-2.6809,0;6.6753,-3.0938,0;4.8977,-5.2182,0;4.4037,-4.8081,0;5.3633,-2.5388,0;-.6913,-3.2384,0;-.8625,-4.2236,0;-1.2695,-3.6454,0;1.8574,-3.1737,0;.8721,-3.0025,0;1.4503,-2.5955,0;.5297,-4.973,0;.9367,-5.5512,0;1.515,-5.1442,0;1.4822,-.4364,0;1.9834,.4289,0;.1227,-4.3948,0;.2939,-3.4096,0;2.3475,-.9377,0;2.8487,-.0724,0;3.2128,-1.4389,0;3.714,-.5736,0;

Duplicates CHEMBL108247_s0;CHEMBL129537

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108247_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108247_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108247_s0.sdf

Formula	C₂₁H₃₀N₂O₄
MW	374.48
InChIKey	QWXZXAJVNZLOLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.8817
PSA	76.57
MR	107.43
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.86844
PM7_Total_Energy_ev	-4538.72574
PM7_Electronic_Energy_ev	-38467.30833
PM7_Dipole_Debye	3.1524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	405.65
PM7_COSMO_Volue_cubic_ang	480.72
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	9.212
PM7_Global_Hardness_ev	4.606
PM7_Global_Softness_ev	0.21710811984368214
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.1515
PM7_Electrophilicity_ev	2.5219713417281806
OPENEYE_Name	3-(3-pyridyl)propyl (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1cc(cnc1)CCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCCc1cccnc1)(C)C
InChI	1/C21H30N2O4/c1-4-21(2,3)18(24)19(25)23-13-6-5-11-17(23)20(26)27-14-8-10-16-9-7-12-22-15-16/h7,9,12,15,17H,4-6,8,10-11,13-14H2,1-3H3
InChI_3D	1S/C21H30N2O4/c1-4-21(2,3)18(24)19(25)23-13-6-5-11-17(23)20(26)27-14-8-10-16-9-7-12-22-15-16/h7,9,12,15,17H,4-6,8,10-11,13-14H2,1-3H3/t17-/m1/s1
AuxInfo	1/0/N:14,15,16,18,9,10,1,19,2,17,11,3,12,20,4,5,13,6,7,8,21,22,23,24,25,26,27/E:(2,3)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;;;s9;s9;s10;s8s11;;;;s5;s14;s17;s19;s6s15s16s18;d3s4;s7s12s13;d6;d7;d8;s8s20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.1788,-4.2446,0;2.8197,-3.4769,0;4.3272,-2.5075,0;6.5245,-4.1207,0;5.8859,-4.8903,0;6.1829,-3.1809,0;4.8955,-4.7182,0;5.1925,-3.0088,0;-.7769,-3.731,0;1.3647,-3.0881,0;1.0223,-5.0586,0;1.7328,-.0038,0;.2083,-3.9022,0;2.5981,-.505,0;3.4634,-1.0063,0;1.1935,-4.0734,0;0,2.0104,0;4.5438,-3.7765,0;2.5231,-5.1834,0;2.4753,-2.5381,0;3.4605,-3.0063,0;4.3287,-1.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9572,-3.8701,0;6.8473,-4.5026,0;6.32,-5.1383,0;5.7165,-5.3607,0;6.1821,-2.6809,0;6.6753,-3.0938,0;4.8977,-5.2182,0;4.4037,-4.8081,0;5.3633,-2.5388,0;-.6913,-3.2384,0;-.8625,-4.2236,0;-1.2695,-3.6454,0;1.8574,-3.1737,0;.8721,-3.0025,0;1.4503,-2.5955,0;.5297,-4.973,0;.9367,-5.5512,0;1.515,-5.1442,0;1.4822,-.4364,0;1.9834,.4289,0;.1227,-4.3948,0;.2939,-3.4096,0;2.3475,-.9377,0;2.8487,-.0724,0;3.2128,-1.4389,0;3.714,-.5736,0;
Duplicates	CHEMBL108247_s0;CHEMBL129537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108247_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108247_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108247_s0.sdf