CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181412_p0 (96969)

Formula C₁₁H₁₉N₃O₆

MW 289.29

InChIKey SPLUHYDIQKURQW-YSFRZULJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -7.61

logP -0.2438

PSA 164.02

MR 67.2454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.76415

PM7_Total_Energy_ev -3939.48816

PM7_Electronic_Energy_ev -26828.07212

PM7_Dipole_Debye 2.77563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 302.4

PM7_COSMO_Volue_cubic_ang 340.52

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 9.718

PM7_Global_Hardness_ev 4.859

PM7_Global_Softness_ev 0.20580366330520683

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.21475

PM7_Electrophilicity_ev 2.6985635933319614

OPENEYE_Name (2~{S})-2-amino-5-[[(2~{S})-2-aminobutanoyl]-(carboxymethyl)amino]-5-oxo-pentanoic acid

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

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

InChI 1/C11H19N3O6/c1-2-6(12)10(18)14(5-9(16)17)8(15)4-3-7(13)11(19)20/h6-7H,2-5,12-13H2,1H3,(H,16,17)(H,19,20)/f/h16,19H

InChI_3D 1S/C11H19N3O6/c1-2-6(12)10(18)14(5-9(16)17)8(15)4-3-7(13)11(19)20/h6-7H,2-5,12-13H2,1H3,(H,16,17)(H,19,20)/t6-,7-/m0/s1

AuxInfo 1/1/N:5,8,9,6,7,10,11,1,3,2,4,12,13,14,15,17,19,16,18,20/E:(16,17)(19,20)/F:5,8,9,6,7,10,11,1,3,2,4,12,13,14,15,19,17,16,20,18/rA:39cCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s2s8;s4s9;s10;s11;s1s2s7;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s19;s20;/rC:;-1.5,.866,0;.5,2.5981,0;-.634,-3.0981,0;-3,3.4641,0;-.5,-.866,0;0,1.7321,0;-2.5,2.5981,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;1.5,2.5981,0;-.634,-4.0981,0;0,3.4641,0;.2321,-2.5981,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.567,1.9821,0;-1.933,-2.3481,0;-2.866,.7321,0;-3.299,1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.25,3.8971,0;.6651,-2.8481,0;

Duplicates ChEBI181412_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p0.sdf

Formula	C₁₁H₁₉N₃O₆
MW	289.29
InChIKey	SPLUHYDIQKURQW-YSFRZULJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-7.61
logP	-0.2438
PSA	164.02
MR	67.2454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.76415
PM7_Total_Energy_ev	-3939.48816
PM7_Electronic_Energy_ev	-26828.07212
PM7_Dipole_Debye	2.77563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	302.4
PM7_COSMO_Volue_cubic_ang	340.52
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	9.718
PM7_Global_Hardness_ev	4.859
PM7_Global_Softness_ev	0.20580366330520683
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.21475
PM7_Electrophilicity_ev	2.6985635933319614
OPENEYE_Name	(2~{S})-2-amino-5-[[(2~{S})-2-aminobutanoyl]-(carboxymethyl)amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)N(C(=O)C(CC)N)CC(=O)O
Canonical_SMILES	CC[C@@H](C(=O)N(C(=O)CC[C@@H](C(=O)O)N)CC(=O)O)N
InChI	1/C11H19N3O6/c1-2-6(12)10(18)14(5-9(16)17)8(15)4-3-7(13)11(19)20/h6-7H,2-5,12-13H2,1H3,(H,16,17)(H,19,20)/f/h16,19H
InChI_3D	1S/C11H19N3O6/c1-2-6(12)10(18)14(5-9(16)17)8(15)4-3-7(13)11(19)20/h6-7H,2-5,12-13H2,1H3,(H,16,17)(H,19,20)/t6-,7-/m0/s1
AuxInfo	1/1/N:5,8,9,6,7,10,11,1,3,2,4,12,13,14,15,17,19,16,18,20/E:(16,17)(19,20)/F:5,8,9,6,7,10,11,1,3,2,4,12,13,14,15,19,17,16,20,18/rA:39cCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s2s8;s4s9;s10;s11;s1s2s7;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s19;s20;/rC:;-1.5,.866,0;.5,2.5981,0;-.634,-3.0981,0;-3,3.4641,0;-.5,-.866,0;0,1.7321,0;-2.5,2.5981,0;-1,-1.7321,0;-2,1.7321,0;-1.5,-2.5981,0;-2.866,1.2321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-2,0,0;1.5,2.5981,0;-.634,-4.0981,0;0,3.4641,0;.2321,-2.5981,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.567,1.9821,0;-1.933,-2.3481,0;-2.866,.7321,0;-3.299,1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.25,3.8971,0;.6651,-2.8481,0;
Duplicates	ChEBI181412_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181412_p0.sdf