CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43949_p0 (13294)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey YLTNWAQTQJRBKR-HYFQGNCWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.35

logP 0.4545

PSA 106.41

MR 38.3806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.81695

PM7_Total_Energy_ev -2158.45459

PM7_Electronic_Energy_ev -10962.42004

PM7_Dipole_Debye 1.43463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.179

PM7_LUMO_Energy_ev 0.532

PM7_COSMO_Area_square_ang 192.26

PM7_COSMO_Volue_cubic_ang 197.48

PM7_Electron_Affinity_ev -0.532

PM7_Ionization_Energy_ev 10.179

PM7_Energy_Gap_ev 10.711

PM7_Global_Hardness_ev 5.3555

PM7_Global_Softness_ev 0.18672392867145926

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -1.338875

PM7_Electrophilicity_ev 2.1721736765941557

OPENEYE_Name (2~{S})-2,5-diamino-2-methyl-5-oxo-pentanoic acid

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

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

InChI 1/C6H12N2O3/c1-6(8,5(10)11)3-2-4(7)9/h2-3,8H2,1H3,(H2,7,9)(H,10,11)/f/h10H,7H2

InChI_3D 1S/C6H12N2O3/c1-6(8,5(10)11)3-2-4(7)9/h2-3,8H2,1H3,(H2,7,9)(H,10,11)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,9,10,11/E:(10,11)/F:3,4,5,1,2,6,7,8,9,11,10/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;s1;s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s11;/rC:;-.634,-3.0981,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2.366,-2.0981,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;-2.366,-1.5981,0;-2.799,-2.3481,0;.6651,-2.8481,0;

Duplicates ChEBI43949_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p0.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	YLTNWAQTQJRBKR-HYFQGNCWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.35
logP	0.4545
PSA	106.41
MR	38.3806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.81695
PM7_Total_Energy_ev	-2158.45459
PM7_Electronic_Energy_ev	-10962.42004
PM7_Dipole_Debye	1.43463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.179
PM7_LUMO_Energy_ev	0.532
PM7_COSMO_Area_square_ang	192.26
PM7_COSMO_Volue_cubic_ang	197.48
PM7_Electron_Affinity_ev	-0.532
PM7_Ionization_Energy_ev	10.179
PM7_Energy_Gap_ev	10.711
PM7_Global_Hardness_ev	5.3555
PM7_Global_Softness_ev	0.18672392867145926
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-1.338875
PM7_Electrophilicity_ev	2.1721736765941557
OPENEYE_Name	(2~{S})-2,5-diamino-2-methyl-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)(C)N)N
Canonical_SMILES	NC(=O)CC[C@@](C(=O)O)(N)C
InChI	1/C6H12N2O3/c1-6(8,5(10)11)3-2-4(7)9/h2-3,8H2,1H3,(H2,7,9)(H,10,11)/f/h10H,7H2
InChI_3D	1S/C6H12N2O3/c1-6(8,5(10)11)3-2-4(7)9/h2-3,8H2,1H3,(H2,7,9)(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,9,10,11/E:(10,11)/F:3,4,5,1,2,6,7,8,9,11,10/rA:23cCCCCCCNNOOOHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;s1;s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s11;/rC:;-.634,-3.0981,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2.366,-2.0981,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;-1,.866,0;-2.366,-1.5981,0;-2.799,-2.3481,0;.6651,-2.8481,0;
Duplicates	ChEBI43949_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p0.sdf