CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13419_s0_p7 (11169)

Formula C₁₅H₂₃N₂O₄

MW 295.36

InChIKey YSIITVVESCNIPR-MQCMDGJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.1281

PSA 73.4

MR 83.7076

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.831

PM7_Total_Energy_ev -3699.12588

PM7_Electronic_Energy_ev -26946.27838

PM7_Dipole_Debye 22.42723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.226

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 328.49

PM7_COSMO_Volue_cubic_ang 360.04

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 11.226

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -7.5095

PM7_Electronigativity_ev 7.5095

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 7.586787333512714

OPENEYE_Name 3,4,5-trimethoxy-~{N}-[(3~{S})-piperidin-1-ium-3-yl]benzamide

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)NC2CCC[NH2+]C2

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)N[C@H]1CCC[NH2+]C1

InChI 1/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)/p+1/fC15H23N2O4/h16-17H/q+1

InChI_3D 1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)/p+1/t11-/m0/s1

AuxInfo 1/1/N:13,14,15,8,9,10,1,2,11,3,12,4,5,6,7,16,17,18,19,20,21/E:(1,2)(7,8)(12,13)(19,20)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;;s9s11;;;;s10s11;s7s12;d7;s4s13;s5s14;s6s15;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s16;/rC:3.8197,1.0166,0;4.1193,-.6923,0;3.4795,.0762,0;4.8098,1.1902,0;5.1094,-.5187,0;5.4597,.4234,0;2.4945,-.0965,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.5057,2.8953,0;6.7347,-1.1175,0;6.7876,1.5355,0;0,2.0104,0;1.8525,.6702,0;2.1516,-1.0358,0;5.15,2.1306,0;5.7492,-1.2873,0;6.4447,.5961,0;3.4981,1.3995,0;3.9472,-1.1618,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.1233,2.5732,0;4.888,3.2175,0;4.1835,3.2777,0;6.6498,-.6248,0;6.8196,-1.6102,0;7.2274,-1.0326,0;7.2573,1.364,0;6.3179,1.7069,0;6.9591,2.0052,0;-.3221,2.3928,0;2.0239,1.1399,0;.3221,2.3928,0;

Duplicates DB13419_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13419_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13419_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13419_s0_p7.sdf

Formula	C₁₅H₂₃N₂O₄
MW	295.36
InChIKey	YSIITVVESCNIPR-MQCMDGJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.1281
PSA	73.4
MR	83.7076
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.831
PM7_Total_Energy_ev	-3699.12588
PM7_Electronic_Energy_ev	-26946.27838
PM7_Dipole_Debye	22.42723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.226
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	328.49
PM7_COSMO_Volue_cubic_ang	360.04
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	11.226
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-7.5095
PM7_Electronigativity_ev	7.5095
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	7.586787333512714
OPENEYE_Name	3,4,5-trimethoxy-~{N}-[(3~{S})-piperidin-1-ium-3-yl]benzamide
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)NC2CCC[NH2+]C2
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)N[C@H]1CCC[NH2+]C1
InChI	1/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)/p+1/fC15H23N2O4/h16-17H/q+1
InChI_3D	1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)/p+1/t11-/m0/s1
AuxInfo	1/1/N:13,14,15,8,9,10,1,2,11,3,12,4,5,6,7,16,17,18,19,20,21/E:(1,2)(7,8)(12,13)(19,20)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;;s9s11;;;;s10s11;s7s12;d7;s4s13;s5s14;s6s15;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s16;/rC:3.8197,1.0166,0;4.1193,-.6923,0;3.4795,.0762,0;4.8098,1.1902,0;5.1094,-.5187,0;5.4597,.4234,0;2.4945,-.0965,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.5057,2.8953,0;6.7347,-1.1175,0;6.7876,1.5355,0;0,2.0104,0;1.8525,.6702,0;2.1516,-1.0358,0;5.15,2.1306,0;5.7492,-1.2873,0;6.4447,.5961,0;3.4981,1.3995,0;3.9472,-1.1618,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.1233,2.5732,0;4.888,3.2175,0;4.1835,3.2777,0;6.6498,-.6248,0;6.8196,-1.6102,0;7.2274,-1.0326,0;7.2573,1.364,0;6.3179,1.7069,0;6.9591,2.0052,0;-.3221,2.3928,0;2.0239,1.1399,0;.3221,2.3928,0;
Duplicates	DB13419_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13419_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13419_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13419_s0_p7.sdf