CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48005_p0 (13883)

Formula C₉H₁₉N₃O₃

MW 217.27

InChIKey WKGTVHGVLRCTCF-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.1

logP 0.8251

PSA 118.44

MR 55.5653

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.72079

PM7_Total_Energy_ev -2807.47228

PM7_Electronic_Energy_ev -17722.53655

PM7_Dipole_Debye 2.77166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev 0.238

PM7_COSMO_Area_square_ang 249.28

PM7_COSMO_Volue_cubic_ang 285.68

PM7_Electron_Affinity_ev -0.238

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 9.799

PM7_Global_Hardness_ev 4.8995

PM7_Global_Softness_ev 0.20410245943463617

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -1.224875

PM7_Electrophilicity_ev 2.217530589856108

OPENEYE_Name (2~{S})-2-amino-5-(4-aminobutylamino)-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NCCCCN

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

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)/f/h12,14H

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)/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:5,6,4,3,7,8,9,1,2,10,11,12,13,15,14/rA:34cCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/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;s15;/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;-.634,-4.0981,0;.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;1.75,5.6292,0;2.5,5.1962,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;

Duplicates ChEBI48005_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p0.sdf

Formula	C₉H₁₉N₃O₃
MW	217.27
InChIKey	WKGTVHGVLRCTCF-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.1
logP	0.8251
PSA	118.44
MR	55.5653
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.72079
PM7_Total_Energy_ev	-2807.47228
PM7_Electronic_Energy_ev	-17722.53655
PM7_Dipole_Debye	2.77166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	0.238
PM7_COSMO_Area_square_ang	249.28
PM7_COSMO_Volue_cubic_ang	285.68
PM7_Electron_Affinity_ev	-0.238
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	9.799
PM7_Global_Hardness_ev	4.8995
PM7_Global_Softness_ev	0.20410245943463617
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-1.224875
PM7_Electrophilicity_ev	2.217530589856108
OPENEYE_Name	(2~{S})-2-amino-5-(4-aminobutylamino)-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NCCCCN
Canonical_SMILES	NCCCCNC(=O)CC[C@@H](C(=O)O)N
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)/f/h12,14H
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)/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:5,6,4,3,7,8,9,1,2,10,11,12,13,15,14/rA:34cCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/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;s15;/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;-.634,-4.0981,0;.2321,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;1.75,5.6292,0;2.5,5.1962,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;
Duplicates	ChEBI48005_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48005_p0.sdf