CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32666 (10374)

Formula C₅H₁₁N₂O₃

MW 147.15

InChIKey ZDXPYRJPNDTMRX-AWWFEBONNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.74

logP -1.3527

PSA 108.03

MR 34.7933

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.703

PM7_Total_Energy_ev -2015.68106

PM7_Electronic_Energy_ev -9732.58084

PM7_Dipole_Debye 2.35739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.649

PM7_LUMO_Energy_ev -3.8

PM7_COSMO_Area_square_ang 174.52

PM7_COSMO_Volue_cubic_ang 173.34

PM7_Electron_Affinity_ev 3.8

PM7_Ionization_Energy_ev 14.649

PM7_Energy_Gap_ev 10.849

PM7_Global_Hardness_ev 5.4245

PM7_Global_Softness_ev 0.18434878790671952

PM7_Chemical_Potential_ev -9.2245

PM7_Electronigativity_ev 9.2245

PM7_Back_Donation_Energy_ev -1.356125

PM7_Electrophilicity_ev 7.843248248686515

OPENEYE_Name [(1~{S})-4-amino-1-carboxy-4-oxo-butyl]ammonium

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

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

InChI 1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/fC5H11N2O3/h6,9H,7H2/q+1

InChI_3D 1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,7,6,8,9,10/E:(9,10)/F:4,3,5,1,2,7,6,8,10,9/rA:21cCCCCCNN+OOOHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s10;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-3.4641,0;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;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.201,-4.3481,0;

Duplicates ChEBI32666;ChEBI32673;ChEBI32679_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32666.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32666.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32666.sdf

Formula	C₅H₁₁N₂O₃
MW	147.15
InChIKey	ZDXPYRJPNDTMRX-AWWFEBONNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.74
logP	-1.3527
PSA	108.03
MR	34.7933
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.703
PM7_Total_Energy_ev	-2015.68106
PM7_Electronic_Energy_ev	-9732.58084
PM7_Dipole_Debye	2.35739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.649
PM7_LUMO_Energy_ev	-3.8
PM7_COSMO_Area_square_ang	174.52
PM7_COSMO_Volue_cubic_ang	173.34
PM7_Electron_Affinity_ev	3.8
PM7_Ionization_Energy_ev	14.649
PM7_Energy_Gap_ev	10.849
PM7_Global_Hardness_ev	5.4245
PM7_Global_Softness_ev	0.18434878790671952
PM7_Chemical_Potential_ev	-9.2245
PM7_Electronigativity_ev	9.2245
PM7_Back_Donation_Energy_ev	-1.356125
PM7_Electrophilicity_ev	7.843248248686515
OPENEYE_Name	[(1~{S})-4-amino-1-carboxy-4-oxo-butyl]ammonium
SMILES	C(=O)(CCC(C(=O)O)[NH3+])N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/fC5H11N2O3/h6,9H,7H2/q+1
InChI_3D	1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,7,6,8,9,10/E:(9,10)/F:4,3,5,1,2,7,6,8,10,9/rA:21cCCCCCNN+OOOHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s5;d1;d2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s10;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-3.4641,0;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;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.201,-4.3481,0;
Duplicates	ChEBI32666;ChEBI32673;ChEBI32679_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32666.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32666.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32666.sdf