CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07926 (7430)

Formula C₁₉H₂₉N₃O₅

MW 379.46

InChIKey QYZPDCGWIJYZMN-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.199

PSA 116.76

MR 100.512

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.44315

PM7_Total_Energy_ev -4760.30445

PM7_Electronic_Energy_ev -40586.96797

PM7_Dipole_Debye 2.11342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 391.1

PM7_COSMO_Volue_cubic_ang 490.93

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.622

PM7_Electronigativity_ev 4.622

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.3720723961803243

OPENEYE_Name (2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide

SMILES c1cc(ccc1CC(C(=O)NC)NC(=O)C(CC(=O)NO)CC(C)C)OC

Canonical_SMILES CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](CC(=O)NO)CC(C)C

InChI 1/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/f/h20-22H

InChI_3D 1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1

AuxInfo 1/1/N:10,11,12,13,1,2,3,4,16,14,15,19,5,17,6,18,7,8,9,20,21,22,23,24,25,26,27/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;s7;;s8s15s16;s9s14;s10s11s16;s9s12;s8s18;s7;d7;d8;d9;s22;s6s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.866,-4.5,0;.866,-3.5,0;-1,-2,0;.866,-7.5,0;1.866,-6.5,0;-2.5,-2.866,0;-.866,3.5104,0;0,-1,0;1.866,-4.5,0;.866,-5.5,0;.866,-4.5,0;0,-2,0;.866,-6.5,0;-1.5,-2.866,0;0,-3,0;3.366,-3.634,0;3.366,-5.366,0;1.7321,-3,0;-1.5,-1.134,0;4.366,-3.634,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-7.5,0;.366,-7.5,0;.866,-8,0;1.866,-6,0;2.366,-6.5,0;1.866,-7,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.866,-5,0;1.866,-4,0;1.366,-5.5,0;.366,-5.5,0;.366,-4.5,0;.5,-2,0;.366,-6.5,0;-1.25,-3.299,0;-.433,-3.25,0;3.116,-3.201,0;4.616,-3.201,0;

Duplicates DB07926

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07926.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07926.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07926.sdf

Formula	C₁₉H₂₉N₃O₅
MW	379.46
InChIKey	QYZPDCGWIJYZMN-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.199
PSA	116.76
MR	100.512
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.44315
PM7_Total_Energy_ev	-4760.30445
PM7_Electronic_Energy_ev	-40586.96797
PM7_Dipole_Debye	2.11342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	391.1
PM7_COSMO_Volue_cubic_ang	490.93
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.622
PM7_Electronigativity_ev	4.622
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.3720723961803243
OPENEYE_Name	(2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-4-methyl-pentanamide
SMILES	c1cc(ccc1CC(C(=O)NC)NC(=O)C(CC(=O)NO)CC(C)C)OC
Canonical_SMILES	CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChI	1/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/f/h20-22H
InChI_3D	1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
AuxInfo	1/1/N:10,11,12,13,1,2,3,4,16,14,15,19,5,17,6,18,7,8,9,20,21,22,23,24,25,26,27/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;s7;;s8s15s16;s9s14;s10s11s16;s9s12;s8s18;s7;d7;d8;d9;s22;s6s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.866,-4.5,0;.866,-3.5,0;-1,-2,0;.866,-7.5,0;1.866,-6.5,0;-2.5,-2.866,0;-.866,3.5104,0;0,-1,0;1.866,-4.5,0;.866,-5.5,0;.866,-4.5,0;0,-2,0;.866,-6.5,0;-1.5,-2.866,0;0,-3,0;3.366,-3.634,0;3.366,-5.366,0;1.7321,-3,0;-1.5,-1.134,0;4.366,-3.634,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.366,-7.5,0;.366,-7.5,0;.866,-8,0;1.866,-6,0;2.366,-6.5,0;1.866,-7,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;1.866,-5,0;1.866,-4,0;1.366,-5.5,0;.366,-5.5,0;.366,-4.5,0;.5,-2,0;.366,-6.5,0;-1.25,-3.299,0;-.433,-3.25,0;3.116,-3.201,0;4.616,-3.201,0;
Duplicates	DB07926
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07926.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07926.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07926.sdf