CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32651 (10371)

Formula C₄H₉N₂O₃

MW 133.13

InChIKey DCXYFEDJOCDNAF-NRXPKVHENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

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 -5.23

logP -1.7428

PSA 108.03

MR 29.9863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.93812

PM7_Total_Energy_ev -1865.4548

PM7_Electronic_Energy_ev -8324.44949

PM7_Dipole_Debye 1.07191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.728

PM7_LUMO_Energy_ev -4.203

PM7_COSMO_Area_square_ang 158.74

PM7_COSMO_Volue_cubic_ang 152.62

PM7_Electron_Affinity_ev 4.203

PM7_Ionization_Energy_ev 14.728

PM7_Energy_Gap_ev 10.525

PM7_Global_Hardness_ev 5.2625

PM7_Global_Softness_ev 0.19002375296912113

PM7_Chemical_Potential_ev -9.4655

PM7_Electronigativity_ev 9.4655

PM7_Back_Donation_Energy_ev -1.315625

PM7_Electrophilicity_ev 8.512654655581947

OPENEYE_Name [(1~{S})-3-amino-1-carboxy-3-oxo-propyl]ammonium

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

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

InChI 1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/fC4H9N2O3/h5,8H,6H2/q+1

InChI_3D 1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,6,5,7,8,9/E:(8,9)/F:3,4,1,2,6,5,7,9,8/rA:18cCCCCNN+OOOHHHHHHHHH/rB:;s1;s2s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s9;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.1651,-1.4821,0;

Duplicates ChEBI32651;ChEBI32657;ChEBI32661_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32651.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32651.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32651.sdf

Formula	C₄H₉N₂O₃
MW	133.13
InChIKey	DCXYFEDJOCDNAF-NRXPKVHENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
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	-5.23
logP	-1.7428
PSA	108.03
MR	29.9863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.93812
PM7_Total_Energy_ev	-1865.4548
PM7_Electronic_Energy_ev	-8324.44949
PM7_Dipole_Debye	1.07191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.728
PM7_LUMO_Energy_ev	-4.203
PM7_COSMO_Area_square_ang	158.74
PM7_COSMO_Volue_cubic_ang	152.62
PM7_Electron_Affinity_ev	4.203
PM7_Ionization_Energy_ev	14.728
PM7_Energy_Gap_ev	10.525
PM7_Global_Hardness_ev	5.2625
PM7_Global_Softness_ev	0.19002375296912113
PM7_Chemical_Potential_ev	-9.4655
PM7_Electronigativity_ev	9.4655
PM7_Back_Donation_Energy_ev	-1.315625
PM7_Electrophilicity_ev	8.512654655581947
OPENEYE_Name	[(1~{S})-3-amino-1-carboxy-3-oxo-propyl]ammonium
SMILES	C(=O)(CC(C(=O)O)[NH3+])N
Canonical_SMILES	NC(=O)C[C@@H](C(=O)O)[NH3+]
InChI	1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/fC4H9N2O3/h5,8H,6H2/q+1
InChI_3D	1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,7,8,9/E:(8,9)/F:3,4,1,2,6,5,7,9,8/rA:18cCCCCNN+OOOHHHHHHHHH/rB:;s1;s2s3;s1;s4;d1;d2;s2;s3;s3;s4;s5;s5;s6;s6;s6;s9;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-1.866,-.2321,0;-2.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.1651,-1.4821,0;
Duplicates	ChEBI32651;ChEBI32657;ChEBI32661_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32651.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32651.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32651.sdf