CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48005_p7 (13884)

Formula C₉H₂₀N₃O₃

MW 218.28

InChIKey WKGTVHGVLRCTCF-MBSUKLLINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.39

logP -2.0091

PSA 121.68

MR 58.0807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.78332

PM7_Total_Energy_ev -2814.58718

PM7_Electronic_Energy_ev -18469.99083

PM7_Dipole_Debye 2.98457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.759

PM7_LUMO_Energy_ev -2.594

PM7_COSMO_Area_square_ang 241.55

PM7_COSMO_Volue_cubic_ang 275.49

PM7_Electron_Affinity_ev 2.594

PM7_Ionization_Energy_ev 12.759

PM7_Energy_Gap_ev 10.165

PM7_Global_Hardness_ev 5.0825

PM7_Global_Softness_ev 0.19675356615838663

PM7_Chemical_Potential_ev -7.6765

PM7_Electronigativity_ev 7.6765

PM7_Back_Donation_Energy_ev -1.270625

PM7_Electrophilicity_ev 5.797211239547467

OPENEYE_Name (2~{S})-2-azaniumyl-5-(4-azaniumylbutylamino)-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCNC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/fC9H20N3O3/h10-12H/q+1

InChI_3D 1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+2/t7-/m0/s1

AuxInfo 1/1/N:5,6,4,3,7,8,9,1,2,10,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:35cCCCCCCCCCN+N+NOOO-HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s6;s2s4;s7;s9;s1s8;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s10;s11;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;-1.5,-2.5981,0;2,5.1962,0;-2,-3.4641,0;-.5,.866,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;2.433,4.9462,0;1.567,5.4462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;2.25,5.6292,0;-2.25,-3.8971,0;

Duplicates ChEBI48005_p7;ChEBI58731

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p7.sdf

Formula	C₉H₂₀N₃O₃
MW	218.28
InChIKey	WKGTVHGVLRCTCF-MBSUKLLINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.39
logP	-2.0091
PSA	121.68
MR	58.0807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.78332
PM7_Total_Energy_ev	-2814.58718
PM7_Electronic_Energy_ev	-18469.99083
PM7_Dipole_Debye	2.98457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.759
PM7_LUMO_Energy_ev	-2.594
PM7_COSMO_Area_square_ang	241.55
PM7_COSMO_Volue_cubic_ang	275.49
PM7_Electron_Affinity_ev	2.594
PM7_Ionization_Energy_ev	12.759
PM7_Energy_Gap_ev	10.165
PM7_Global_Hardness_ev	5.0825
PM7_Global_Softness_ev	0.19675356615838663
PM7_Chemical_Potential_ev	-7.6765
PM7_Electronigativity_ev	7.6765
PM7_Back_Donation_Energy_ev	-1.270625
PM7_Electrophilicity_ev	5.797211239547467
OPENEYE_Name	(2~{S})-2-azaniumyl-5-(4-azaniumylbutylamino)-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCNC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/fC9H20N3O3/h10-12H/q+1
InChI_3D	1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+2/t7-/m0/s1
AuxInfo	1/1/N:5,6,4,3,7,8,9,1,2,10,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:35cCCCCCCCCCN+N+NOOO-HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s6;s2s4;s7;s9;s1s8;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s10;s11;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;-1.5,-2.5981,0;2,5.1962,0;-2,-3.4641,0;-.5,.866,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;2.433,4.9462,0;1.567,5.4462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;2.25,5.6292,0;-2.25,-3.8971,0;
Duplicates	ChEBI48005_p7;ChEBI58731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p7.sdf