CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08806_p0 (8442)

Formula C₁₉H₂₈N₂O₄

MW 348.44

InChIKey SMTZFNFIKUPEJC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.4495

PSA 67.87

MR 99.7607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.70212

PM7_Total_Energy_ev -4265.7111

PM7_Electronic_Energy_ev -37011.2975

PM7_Dipole_Debye 2.45652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev 0.182

PM7_COSMO_Area_square_ang 338.31

PM7_COSMO_Volue_cubic_ang 454.34

PM7_Electron_Affinity_ev -0.182

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.2125

PM7_Electronigativity_ev 4.2125

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.0190188019114803

OPENEYE_Name [2-oxo-2-[3-[3-(1-piperidylmethyl)phenoxy]propylamino]ethyl] acetate

SMILES c1cc(cc(c1)OCCCNC(=O)COC(=O)C)CN2CCCCC2

Canonical_SMILES O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1

InChI 1/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)

AuxInfo 1/1/N:14,9,10,11,1,17,2,3,18,12,13,19,4,15,16,8,5,6,7,21,20,23,22,24,25/E:(3,4)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;s8;s5;s7;;s17;s17;s12s13s15;s7s18;d7;d8;s6s19;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:-.8697,5.5117,0;-.8653,4.5117,0;.0001,6.0156,0;.8698,4.5143,0;0,4.0104,0;.8743,5.5194,0;5.208,3.0257,0;7.8068,2.5295,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.6736,2.0307,0;0,3.0104,0;6.0748,2.5269,0;3.4731,5.0232,0;4.3398,4.5244,0;2.6063,5.5219,0;0,2.0104,0;5.2066,4.0257,0;4.3427,2.5244,0;7.8054,3.5295,0;1.7396,6.0207,0;6.9415,2.0282,0;-1.3034,5.7604,0;-1.298,4.261,0;-.0021,6.5156,0;1.3024,4.2636,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;8.9229,2.4641,0;8.4242,1.5973,0;9.1069,1.7813,0;.5,3.0104,0;-.5,3.0104,0;6.3241,2.9603,0;5.8254,2.0936,0;3.7224,5.4565,0;3.2237,4.5898,0;4.0904,4.0911,0;4.5892,4.9578,0;2.8557,5.9553,0;2.3569,5.0885,0;5.6392,4.2763,0;

Duplicates DB08806_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p0.sdf

Formula	C₁₉H₂₈N₂O₄
MW	348.44
InChIKey	SMTZFNFIKUPEJC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.4495
PSA	67.87
MR	99.7607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.70212
PM7_Total_Energy_ev	-4265.7111
PM7_Electronic_Energy_ev	-37011.2975
PM7_Dipole_Debye	2.45652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	0.182
PM7_COSMO_Area_square_ang	338.31
PM7_COSMO_Volue_cubic_ang	454.34
PM7_Electron_Affinity_ev	-0.182
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.2125
PM7_Electronigativity_ev	4.2125
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.0190188019114803
OPENEYE_Name	[2-oxo-2-[3-[3-(1-piperidylmethyl)phenoxy]propylamino]ethyl] acetate
SMILES	c1cc(cc(c1)OCCCNC(=O)COC(=O)C)CN2CCCCC2
Canonical_SMILES	O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1
InChI	1/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
AuxInfo	1/1/N:14,9,10,11,1,17,2,3,18,12,13,19,4,15,16,8,5,6,7,21,20,23,22,24,25/E:(3,4)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s10;s11;s8;s5;s7;;s17;s17;s12s13s15;s7s18;d7;d8;s6s19;s8s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:-.8697,5.5117,0;-.8653,4.5117,0;.0001,6.0156,0;.8698,4.5143,0;0,4.0104,0;.8743,5.5194,0;5.208,3.0257,0;7.8068,2.5295,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.6736,2.0307,0;0,3.0104,0;6.0748,2.5269,0;3.4731,5.0232,0;4.3398,4.5244,0;2.6063,5.5219,0;0,2.0104,0;5.2066,4.0257,0;4.3427,2.5244,0;7.8054,3.5295,0;1.7396,6.0207,0;6.9415,2.0282,0;-1.3034,5.7604,0;-1.298,4.261,0;-.0021,6.5156,0;1.3024,4.2636,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;8.9229,2.4641,0;8.4242,1.5973,0;9.1069,1.7813,0;.5,3.0104,0;-.5,3.0104,0;6.3241,2.9603,0;5.8254,2.0936,0;3.7224,5.4565,0;3.2237,4.5898,0;4.0904,4.0911,0;4.5892,4.9578,0;2.8557,5.9553,0;2.3569,5.0885,0;5.6392,4.2763,0;
Duplicates	DB08806_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08806_p0.sdf