CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105467_p0 (5671)

Formula C₁₃H₂₅N₅O₄

MW 315.37

InChIKey KDWZWCIMYHIPCT-PFUAMLMJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.19

logP 0.1555

PSA 156.41

MR 79.2249

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.48339

PM7_Total_Energy_ev -4048.8847

PM7_Electronic_Energy_ev -32113.46588

PM7_Dipole_Debye 4.19909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.769

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 318.84

PM7_COSMO_Volue_cubic_ang 397.68

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 9.769

PM7_Energy_Gap_ev 10.071

PM7_Global_Hardness_ev 5.0355

PM7_Global_Softness_ev 0.1985900109224506

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.258875

PM7_Electrophilicity_ev 2.2248061016780856

OPENEYE_Name (2~{S})-2-amino-~{N}-[(1~{S})-2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-4-methyl-pentanamide

SMILES C(=O)(CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)N)N

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

InChI 1/C13H25N5O4/c1-7(2)4-9(14)13(22)18-8(3)12(21)17-6-11(20)16-5-10(15)19/h7-9H,4-6,14H2,1-3H3,(H2,15,19)(H,16,20)(H,17,21)(H,18,22)/f/h16-18H,15H2

InChI_3D 1S/C13H25N5O4/c1-7(2)4-9(14)13(22)18-8(3)12(21)17-6-11(20)16-5-10(15)19/h7-9H,4-6,14H2,1-3H3,(H2,15,19)(H,16,20)(H,17,21)(H,18,22)/t8-,9-/m0/s1

AuxInfo 1/1/N:6,7,5,10,8,9,13,11,12,1,2,3,4,15,14,16,17,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;;s3s5;s4s10;s6s7s10;s1;s12;s2s8;s3s9;s4s11;d1;d2;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;-.5,-2.5981,0;2,-3.4641,0;3.866,-1.9641,0;3,-4.4641,0;4.866,1.0359,0;3.866,2.0359,0;-.5,-.866,0;.5,-2.5981,0;3.866,.0359,0;3,-3.4641,0;3.866,-.9641,0;3.866,1.0359,0;-.5,.866,0;4.866,-.9641,0;-1,-1.7321,0;1.5,-2.5981,0;3,-2.4641,0;1,0,0;-1,-3.4641,0;1.5,-4.3301,0;4.7321,-2.4641,0;2.5,-4.4641,0;3.5,-4.4641,0;3,-4.9641,0;4.866,.5359,0;4.866,1.5359,0;5.366,1.0359,0;4.366,2.0359,0;3.366,2.0359,0;3.866,2.5359,0;-.933,-.616,0;-.067,-1.116,0;.5,-3.0981,0;.5,-2.0981,0;4.366,.0359,0;3.366,.0359,0;3.5,-3.4641,0;3.366,-.9641,0;3.366,1.0359,0;-.25,1.299,0;-1,.866,0;5.116,-1.3971,0;5.116,-.5311,0;-1.5,-1.7321,0;1.75,-2.1651,0;2.567,-2.2141,0;

Duplicates CHEMBL105467_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p0.sdf

Formula	C₁₃H₂₅N₅O₄
MW	315.37
InChIKey	KDWZWCIMYHIPCT-PFUAMLMJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.19
logP	0.1555
PSA	156.41
MR	79.2249
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.48339
PM7_Total_Energy_ev	-4048.8847
PM7_Electronic_Energy_ev	-32113.46588
PM7_Dipole_Debye	4.19909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.769
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	318.84
PM7_COSMO_Volue_cubic_ang	397.68
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	9.769
PM7_Energy_Gap_ev	10.071
PM7_Global_Hardness_ev	5.0355
PM7_Global_Softness_ev	0.1985900109224506
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.258875
PM7_Electrophilicity_ev	2.2248061016780856
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(1~{S})-2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-4-methyl-pentanamide
SMILES	C(=O)(CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)N)N
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N)C)N)C
InChI	1/C13H25N5O4/c1-7(2)4-9(14)13(22)18-8(3)12(21)17-6-11(20)16-5-10(15)19/h7-9H,4-6,14H2,1-3H3,(H2,15,19)(H,16,20)(H,17,21)(H,18,22)/f/h16-18H,15H2
InChI_3D	1S/C13H25N5O4/c1-7(2)4-9(14)13(22)18-8(3)12(21)17-6-11(20)16-5-10(15)19/h7-9H,4-6,14H2,1-3H3,(H2,15,19)(H,16,20)(H,17,21)(H,18,22)/t8-,9-/m0/s1
AuxInfo	1/1/N:6,7,5,10,8,9,13,11,12,1,2,3,4,15,14,16,17,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;;s3s5;s4s10;s6s7s10;s1;s12;s2s8;s3s9;s4s11;d1;d2;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;-.5,-2.5981,0;2,-3.4641,0;3.866,-1.9641,0;3,-4.4641,0;4.866,1.0359,0;3.866,2.0359,0;-.5,-.866,0;.5,-2.5981,0;3.866,.0359,0;3,-3.4641,0;3.866,-.9641,0;3.866,1.0359,0;-.5,.866,0;4.866,-.9641,0;-1,-1.7321,0;1.5,-2.5981,0;3,-2.4641,0;1,0,0;-1,-3.4641,0;1.5,-4.3301,0;4.7321,-2.4641,0;2.5,-4.4641,0;3.5,-4.4641,0;3,-4.9641,0;4.866,.5359,0;4.866,1.5359,0;5.366,1.0359,0;4.366,2.0359,0;3.366,2.0359,0;3.866,2.5359,0;-.933,-.616,0;-.067,-1.116,0;.5,-3.0981,0;.5,-2.0981,0;4.366,.0359,0;3.366,.0359,0;3.5,-3.4641,0;3.366,-.9641,0;3.366,1.0359,0;-.25,1.299,0;-1,.866,0;5.116,-1.3971,0;5.116,-.5311,0;-1.5,-1.7321,0;1.75,-2.1651,0;2.567,-2.2141,0;
Duplicates	CHEMBL105467_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105467_p0.sdf