CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04126 (4424)

Formula C₁₅H₂₈N₂O₅

MW 316.4

InChIKey KBIWEWPGBHKYML-AXLNRMEONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.297

PSA 115.73

MR 83.156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.08755

PM7_Total_Energy_ev -4071.87276

PM7_Electronic_Energy_ev -32399.70004

PM7_Dipole_Debye 1.56623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 332.08

PM7_COSMO_Volue_cubic_ang 413.64

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 9.571

PM7_Global_Hardness_ev 4.7855

PM7_Global_Softness_ev 0.20896458050360464

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -1.196375

PM7_Electrophilicity_ev 2.363837869606102

OPENEYE_Name (3~{S})-3-hydroxy-4-[[(1~{S})-1-(isopentylcarbamoyl)-3-methyl-butyl]amino]-4-oxo-butanoic acid

SMILES C(=O)(C(CC(C)C)NC(=O)C(CC(=O)O)O)NCCC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H](CC(=O)O)O)C

InChI 1/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/f/h16-17,19H

InChI_3D 1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1

AuxInfo 1/1/N:4,5,6,7,9,11,10,8,14,15,12,13,3,1,2,16,17,22,20,21,18,19/E:(1,2)(3,4)(19,20)/F:4,5,6,7,9,11,10,8,14,15,12,13,3,1,2,16,17,22,21,20,18,19/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;;;s9;s1s10;s2s8;s4s5s9;s6s7s10;s1s11;s2s12;d1;d2;d3;s3;s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s21;s22;/rC:;-2,-1.7321,0;-3.5,-4.3301,0;-3.5,1.866,0;-4.5,.866,0;.7321,-2.7321,0;2.0981,-2.366,0;-3,-3.4641,0;-2.5,.866,0;.366,-1.366,0;-1.5,.866,0;-.5,-.866,0;-2.5,-2.5981,0;-3.5,.866,0;1.2321,-1.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-3,-5.1962,0;-4.5,-4.3301,0;-3.366,-2.0981,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-2.5,1.366,0;-2.5,.366,0;.116,-1.799,0;.616,-.933,0;-1.5,.366,0;-1.5,1.366,0;-.933,-.616,0;-2.067,-2.8481,0;-3.5,.366,0;1.4821,-1.433,0;-.25,1.299,0;-.75,-2.1651,0;-4.75,-4.7631,0;-3.366,-1.5981,0;

Duplicates DB04126

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04126.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04126.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04126.sdf

Formula	C₁₅H₂₈N₂O₅
MW	316.4
InChIKey	KBIWEWPGBHKYML-AXLNRMEONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.297
PSA	115.73
MR	83.156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.08755
PM7_Total_Energy_ev	-4071.87276
PM7_Electronic_Energy_ev	-32399.70004
PM7_Dipole_Debye	1.56623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	332.08
PM7_COSMO_Volue_cubic_ang	413.64
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	9.571
PM7_Global_Hardness_ev	4.7855
PM7_Global_Softness_ev	0.20896458050360464
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-1.196375
PM7_Electrophilicity_ev	2.363837869606102
OPENEYE_Name	(3~{S})-3-hydroxy-4-[[(1~{S})-1-(isopentylcarbamoyl)-3-methyl-butyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(C(CC(C)C)NC(=O)C(CC(=O)O)O)NCCC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H](CC(=O)O)O)C
InChI	1/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/f/h16-17,19H
InChI_3D	1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1
AuxInfo	1/1/N:4,5,6,7,9,11,10,8,14,15,12,13,3,1,2,16,17,22,20,21,18,19/E:(1,2)(3,4)(19,20)/F:4,5,6,7,9,11,10,8,14,15,12,13,3,1,2,16,17,22,21,20,18,19/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;;;s9;s1s10;s2s8;s4s5s9;s6s7s10;s1s11;s2s12;d1;d2;d3;s3;s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s21;s22;/rC:;-2,-1.7321,0;-3.5,-4.3301,0;-3.5,1.866,0;-4.5,.866,0;.7321,-2.7321,0;2.0981,-2.366,0;-3,-3.4641,0;-2.5,.866,0;.366,-1.366,0;-1.5,.866,0;-.5,-.866,0;-2.5,-2.5981,0;-3.5,.866,0;1.2321,-1.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-3,-5.1962,0;-4.5,-4.3301,0;-3.366,-2.0981,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-2.5,1.366,0;-2.5,.366,0;.116,-1.799,0;.616,-.933,0;-1.5,.366,0;-1.5,1.366,0;-.933,-.616,0;-2.067,-2.8481,0;-3.5,.366,0;1.4821,-1.433,0;-.25,1.299,0;-.75,-2.1651,0;-4.75,-4.7631,0;-3.366,-1.5981,0;
Duplicates	DB04126
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04126.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04126.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04126.sdf