CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06137_p7 (5662)

Formula C₂₆H₃₀N₃O₃

MW 432.54

InChIKey HUNGUWOZPQBXGX-YQKCSFMTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.8615

PSA 64.89

MR 129.013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.46027

PM7_Total_Energy_ev -5035.44297

PM7_Electronic_Energy_ev -41009.11262

PM7_Dipole_Debye 37.7551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.66

PM7_LUMO_Energy_ev -4.375

PM7_COSMO_Area_square_ang 484.39

PM7_COSMO_Volue_cubic_ang 537.67

PM7_Electron_Affinity_ev 4.375

PM7_Ionization_Energy_ev 10.66

PM7_Energy_Gap_ev 6.285

PM7_Global_Hardness_ev 3.1425

PM7_Global_Softness_ev 0.31821797931583135

PM7_Chemical_Potential_ev -7.5175

PM7_Electronigativity_ev 7.5175

PM7_Back_Donation_Energy_ev -0.785625

PM7_Electrophilicity_ev 8.991695505171043

OPENEYE_Name ~{N}-benzyl-2-[5-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-pyridyl]acetamide

SMILES c1ccc(cc1)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)OCC[NH+]4CCOCC4

Canonical_SMILES O=C(Cc1ccc(cn1)c1ccc(cc1)OCC[NH+]1CCOCC1)NCc1ccccc1

InChI 1/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)/p+1/fC26H30N3O3/h28-29H/q+1

InChI_3D 1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)/p+1

AuxInfo 1/1/N:1,2,3,7,8,6,4,5,11,9,10,19,20,25,21,22,26,24,23,12,15,13,14,17,16,18,27,29,28,30,31,32/E:(2,3)(4,5)(7,8)(10,11)(12,13)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s6d12s13;d7s8;s9d10;s11;;;;s19;s20;s15;s17s18;;s25;s12d17;s19s20s25;s18s23;d18;s21s22;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s28;/rC:-6.946,3.99,0;-6.0829,4.4951,0;-6.946,2.9899,0;2.5981,.4975,0;1.7284,-1.0038,0;;-5.2109,3.995,0;-6.074,2.4899,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;-5.202,2.9899,0;3.4724,-1.0115,0;-.8675,1.5027,0;-2.6025,2.4976,0;8.229,1.1252,0;7.9269,-.5833,0;9.2188,.9501,0;8.9167,-.7584,0;-4.3345,2.4925,0;-1.735,2.0001,0;6.0712,-.5152,0;5.2044,-1.014,0;0,2.0104,0;7.588,.3576,0;-3.467,1.995,0;-2.6054,3.4976,0;9.5677,.0075,0;4.3377,-1.5127,0;-7.3798,4.2387,0;-6.0851,4.995,0;-7.3786,2.7393,0;2.5981,.9975,0;1.2947,-1.2525,0;0,-.5,0;-4.7794,4.2476,0;-6.074,1.9899,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3001,.2469,0;1.3012,1.7514,0;7.7956,1.3745,0;8.3997,1.5951,0;7.9261,-1.0833,0;7.4342,-.669,0;9.2181,1.4501,0;9.7109,1.0387,0;9.3486,-1.0103,0;8.7445,-1.2278,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-1.9837,1.5664,0;-1.4863,2.4339,0;5.8218,-.0819,0;6.3206,-.9486,0;5.4538,-1.4474,0;4.9551,-.5806,0;-3.4656,1.495,0;7.2664,.7404,0;

Duplicates DB06137_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06137_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06137_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06137_p7.sdf

Formula	C₂₆H₃₀N₃O₃
MW	432.54
InChIKey	HUNGUWOZPQBXGX-YQKCSFMTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.8615
PSA	64.89
MR	129.013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.46027
PM7_Total_Energy_ev	-5035.44297
PM7_Electronic_Energy_ev	-41009.11262
PM7_Dipole_Debye	37.7551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.66
PM7_LUMO_Energy_ev	-4.375
PM7_COSMO_Area_square_ang	484.39
PM7_COSMO_Volue_cubic_ang	537.67
PM7_Electron_Affinity_ev	4.375
PM7_Ionization_Energy_ev	10.66
PM7_Energy_Gap_ev	6.285
PM7_Global_Hardness_ev	3.1425
PM7_Global_Softness_ev	0.31821797931583135
PM7_Chemical_Potential_ev	-7.5175
PM7_Electronigativity_ev	7.5175
PM7_Back_Donation_Energy_ev	-0.785625
PM7_Electrophilicity_ev	8.991695505171043
OPENEYE_Name	~{N}-benzyl-2-[5-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-pyridyl]acetamide
SMILES	c1ccc(cc1)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)OCC[NH+]4CCOCC4
Canonical_SMILES	O=C(Cc1ccc(cn1)c1ccc(cc1)OCC[NH+]1CCOCC1)NCc1ccccc1
InChI	1/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)/p+1/fC26H30N3O3/h28-29H/q+1
InChI_3D	1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)/p+1
AuxInfo	1/1/N:1,2,3,7,8,6,4,5,11,9,10,19,20,25,21,22,26,24,23,12,15,13,14,17,16,18,27,29,28,30,31,32/E:(2,3)(4,5)(7,8)(10,11)(12,13)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s6d12s13;d7s8;s9d10;s11;;;;s19;s20;s15;s17s18;;s25;s12d17;s19s20s25;s18s23;d18;s21s22;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s28;/rC:-6.946,3.99,0;-6.0829,4.4951,0;-6.946,2.9899,0;2.5981,.4975,0;1.7284,-1.0038,0;;-5.2109,3.995,0;-6.074,2.4899,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;-5.202,2.9899,0;3.4724,-1.0115,0;-.8675,1.5027,0;-2.6025,2.4976,0;8.229,1.1252,0;7.9269,-.5833,0;9.2188,.9501,0;8.9167,-.7584,0;-4.3345,2.4925,0;-1.735,2.0001,0;6.0712,-.5152,0;5.2044,-1.014,0;0,2.0104,0;7.588,.3576,0;-3.467,1.995,0;-2.6054,3.4976,0;9.5677,.0075,0;4.3377,-1.5127,0;-7.3798,4.2387,0;-6.0851,4.995,0;-7.3786,2.7393,0;2.5981,.9975,0;1.2947,-1.2525,0;0,-.5,0;-4.7794,4.2476,0;-6.074,1.9899,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3001,.2469,0;1.3012,1.7514,0;7.7956,1.3745,0;8.3997,1.5951,0;7.9261,-1.0833,0;7.4342,-.669,0;9.2181,1.4501,0;9.7109,1.0387,0;9.3486,-1.0103,0;8.7445,-1.2278,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-1.9837,1.5664,0;-1.4863,2.4339,0;5.8218,-.0819,0;6.3206,-.9486,0;5.4538,-1.4474,0;4.9551,-.5806,0;-3.4656,1.495,0;7.2664,.7404,0;
Duplicates	DB06137_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06137_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06137_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06137_p7.sdf