CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43949_p7 (13295)

Formula C₆H₁₂N₂O₃

MW 160.17

InChIKey YLTNWAQTQJRBKR-XLKFYZMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.64

logP -0.9626

PSA 108.03

MR 39.6383

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.95674

PM7_Total_Energy_ev -2157.87274

PM7_Electronic_Energy_ev -11347.72865

PM7_Dipole_Debye 8.50917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev 0.383

PM7_COSMO_Area_square_ang 182.77

PM7_COSMO_Volue_cubic_ang 191.13

PM7_Electron_Affinity_ev -0.383

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 9.488

PM7_Global_Hardness_ev 4.744

PM7_Global_Softness_ev 0.21079258010118043

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -1.186

PM7_Electrophilicity_ev 2.004460476391231

OPENEYE_Name (2~{S})-5-amino-2-azaniumyl-2-methyl-5-oxo-pentanoate

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

Canonical_SMILES NC(=O)CC[C@@](C(=O)O)([NH3+])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/h8H,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)/p+1/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,9,10,11/E:(10,11)/F:m/E:m/rA:23cCCCCCCNN+OOO-HHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;s1;s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-.634,-3.0981,0;1,0,0;-3.2321,-2.5981,0;-2.366,-1.0981,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;

Duplicates ChEBI43949_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p7.sdf

Formula	C₆H₁₂N₂O₃
MW	160.17
InChIKey	YLTNWAQTQJRBKR-XLKFYZMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.64
logP	-0.9626
PSA	108.03
MR	39.6383
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.95674
PM7_Total_Energy_ev	-2157.87274
PM7_Electronic_Energy_ev	-11347.72865
PM7_Dipole_Debye	8.50917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	0.383
PM7_COSMO_Area_square_ang	182.77
PM7_COSMO_Volue_cubic_ang	191.13
PM7_Electron_Affinity_ev	-0.383
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	9.488
PM7_Global_Hardness_ev	4.744
PM7_Global_Softness_ev	0.21079258010118043
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-1.186
PM7_Electrophilicity_ev	2.004460476391231
OPENEYE_Name	(2~{S})-5-amino-2-azaniumyl-2-methyl-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])(C)[NH3+])N
Canonical_SMILES	NC(=O)CC[C@@](C(=O)O)([NH3+])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/h8H,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)/p+1/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,9,10,11/E:(10,11)/F:m/E:m/rA:23cCCCCCCNN+OOO-HHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;s1;s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-.634,-3.0981,0;1,0,0;-3.2321,-2.5981,0;-2.366,-1.0981,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;
Duplicates	ChEBI43949_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43949_p7.sdf