CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02140_t0 (2400)

Formula C₂₂H₂₆N₄O₄

MW 410.47

InChIKey ZPFPZRVOBBMZMP-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.297

PSA 108.47

MR 111.059

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.63432

PM7_Total_Energy_ev -4979.46031

PM7_Electronic_Energy_ev -41689.87376

PM7_Dipole_Debye 4.61163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 438.73

PM7_COSMO_Volue_cubic_ang 512.77

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 8.991

PM7_Global_Hardness_ev 4.4955

PM7_Global_Softness_ev 0.22244466688911133

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.123875

PM7_Electrophilicity_ev 2.714774802580358

OPENEYE_Name ~{N}-[(1~{S})-1-benzyl-2-(dimethylamino)-2-oxo-ethyl]-2-oxo-~{N}'-[2-(2-pyridyl)ethyl]butanediamide

SMILES c1ccc(cc1)CC(C(=O)N(C)C)NC(=O)C(=O)CC(=O)NCCc2ccccn2

Canonical_SMILES O=C(CC(=O)C(=O)N[C@H](C(=O)N(C)C)Cc1ccccc1)NCCc1ccccn1

InChI 1/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/f/h24-25H

InChI_3D 1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,8,19,9,21,18,20,10,11,22,12,14,13,15,23,25,24,26,27,29,28,30/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;s12;;;;;s10;s11;s12s14;s19;s15s18;d9s11;s13s22;s14s21;s15s16s17;d12;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:10.0917,7.4755,0;9.5968,8.3445,0;9.5917,6.6095,0;;-.8675,.4975,0;8.5916,8.3474,0;8.5865,6.6124,0;.8675,.4975,0;-.8675,1.5027,0;8.0813,7.4814,0;.8675,1.5027,0;5.2079,4.9899,0;5.2109,5.9899,0;3.4729,3.995,0;5.0813,7.4903,0;5.0864,9.2223,0;3.5839,8.3607,0;7.0813,7.4844,0;1.735,2.0001,0;4.3404,4.4925,0;2.6025,2.4976,0;6.0813,7.4873,0;0,2.0104,0;6.0784,6.4873,0;3.47,2.995,0;4.5839,8.3578,0;6.0725,4.4874,0;4.3463,6.4925,0;2.6084,4.4976,0;4.5788,6.6257,0;10.5917,7.474,0;9.8487,8.7764,0;9.841,6.1761,0;0,-.5,0;-1.3001,.2469,0;8.3441,8.7819,0;8.3365,6.1794,0;1.3001,.2469,0;-1.3012,1.7514,0;5.5187,8.9711,0;4.6542,9.4736,0;5.3377,9.6546,0;3.5854,8.8607,0;3.5824,7.8607,0;3.0839,8.3622,0;7.0828,7.9844,0;7.0799,6.9844,0;1.4863,2.4339,0;1.9837,1.5664,0;4.5892,4.0587,0;4.0917,4.9262,0;2.3538,2.9313,0;2.8512,2.0638,0;6.0828,7.9873,0;6.5107,6.2361,0;3.9023,2.7438,0;

Duplicates DB02140_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t0.sdf

Formula	C₂₂H₂₆N₄O₄
MW	410.47
InChIKey	ZPFPZRVOBBMZMP-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.297
PSA	108.47
MR	111.059
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.63432
PM7_Total_Energy_ev	-4979.46031
PM7_Electronic_Energy_ev	-41689.87376
PM7_Dipole_Debye	4.61163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	438.73
PM7_COSMO_Volue_cubic_ang	512.77
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	8.991
PM7_Global_Hardness_ev	4.4955
PM7_Global_Softness_ev	0.22244466688911133
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.123875
PM7_Electrophilicity_ev	2.714774802580358
OPENEYE_Name	~{N}-[(1~{S})-1-benzyl-2-(dimethylamino)-2-oxo-ethyl]-2-oxo-~{N}'-[2-(2-pyridyl)ethyl]butanediamide
SMILES	c1ccc(cc1)CC(C(=O)N(C)C)NC(=O)C(=O)CC(=O)NCCc2ccccn2
Canonical_SMILES	O=C(CC(=O)C(=O)N[C@H](C(=O)N(C)C)Cc1ccccc1)NCCc1ccccn1
InChI	1/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/f/h24-25H
InChI_3D	1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,8,19,9,21,18,20,10,11,22,12,14,13,15,23,25,24,26,27,29,28,30/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;s12;;;;;s10;s11;s12s14;s19;s15s18;d9s11;s13s22;s14s21;s15s16s17;d12;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s25;/rC:10.0917,7.4755,0;9.5968,8.3445,0;9.5917,6.6095,0;;-.8675,.4975,0;8.5916,8.3474,0;8.5865,6.6124,0;.8675,.4975,0;-.8675,1.5027,0;8.0813,7.4814,0;.8675,1.5027,0;5.2079,4.9899,0;5.2109,5.9899,0;3.4729,3.995,0;5.0813,7.4903,0;5.0864,9.2223,0;3.5839,8.3607,0;7.0813,7.4844,0;1.735,2.0001,0;4.3404,4.4925,0;2.6025,2.4976,0;6.0813,7.4873,0;0,2.0104,0;6.0784,6.4873,0;3.47,2.995,0;4.5839,8.3578,0;6.0725,4.4874,0;4.3463,6.4925,0;2.6084,4.4976,0;4.5788,6.6257,0;10.5917,7.474,0;9.8487,8.7764,0;9.841,6.1761,0;0,-.5,0;-1.3001,.2469,0;8.3441,8.7819,0;8.3365,6.1794,0;1.3001,.2469,0;-1.3012,1.7514,0;5.5187,8.9711,0;4.6542,9.4736,0;5.3377,9.6546,0;3.5854,8.8607,0;3.5824,7.8607,0;3.0839,8.3622,0;7.0828,7.9844,0;7.0799,6.9844,0;1.4863,2.4339,0;1.9837,1.5664,0;4.5892,4.0587,0;4.0917,4.9262,0;2.3538,2.9313,0;2.8512,2.0638,0;6.0828,7.9873,0;6.5107,6.2361,0;3.9023,2.7438,0;
Duplicates	DB02140_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02140_t0.sdf