CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1439_p0 (337)

Formula C₅H₁₁N₂O₇P

MW 242.12

InChIKey JSJJKZQTMZKNCS-OTWMPJTBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.79

logP -1.285

PSA 168.99

MR 45.702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.43705

PM7_Total_Energy_ev -3381.3692

PM7_Electronic_Energy_ev -17794.52875

PM7_Dipole_Debye 4.23065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.132

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 234.94

PM7_COSMO_Volue_cubic_ang 247.81

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 10.132

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.814612748107223

OPENEYE_Name (2~{S})-2-amino-3-[(2-phosphonooxyacetyl)amino]propanoic acid

SMILES C(=O)(COP(=O)(O)O)NCC(C(=O)O)N

Canonical_SMILES O=C(COP(=O)(O)O)NC[C@@H](C(=O)O)N

InChI 1/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/f/h7,9,11-12H

InChI_3D 1S/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,9,11,10,12,13,14,15/E:(9,10)(11,12,13)/F:4,3,5,1,2,6,7,8,11,9,12,13,10,14,15/E:(11,12)/rA:26cCCCCCNNOOOOOOOPHHHHHHHHHHH/rB:;s1;;s2s4;s5;s1s4;d1;d2;;s2;;;s3;d10s12s13s14;s3;s3;s4;s4;s5;s6;s6;s7;s11;s12;s13;/rC:;-.366,3.0981,0;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;1,3.4641,0;-.5,.866,0;1,0,0;-.366,4.0981,0;-2,-3.4641,0;-1.2321,2.5981,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;.933,2.3481,0;.75,3.8971,0;1.5,3.4641,0;-1,.866,0;-1.6651,2.8481,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates ChEBI1439_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p0.sdf

Formula	C₅H₁₁N₂O₇P
MW	242.12
InChIKey	JSJJKZQTMZKNCS-OTWMPJTBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.79
logP	-1.285
PSA	168.99
MR	45.702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.43705
PM7_Total_Energy_ev	-3381.3692
PM7_Electronic_Energy_ev	-17794.52875
PM7_Dipole_Debye	4.23065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.132
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	234.94
PM7_COSMO_Volue_cubic_ang	247.81
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	10.132
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.814612748107223
OPENEYE_Name	(2~{S})-2-amino-3-[(2-phosphonooxyacetyl)amino]propanoic acid
SMILES	C(=O)(COP(=O)(O)O)NCC(C(=O)O)N
Canonical_SMILES	O=C(COP(=O)(O)O)NC[C@@H](C(=O)O)N
InChI	1/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/f/h7,9,11-12H
InChI_3D	1S/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,9,11,10,12,13,14,15/E:(9,10)(11,12,13)/F:4,3,5,1,2,6,7,8,11,9,12,13,10,14,15/E:(11,12)/rA:26cCCCCCNNOOOOOOOPHHHHHHHHHHH/rB:;s1;;s2s4;s5;s1s4;d1;d2;;s2;;;s3;d10s12s13s14;s3;s3;s4;s4;s5;s6;s6;s7;s11;s12;s13;/rC:;-.366,3.0981,0;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;1,3.4641,0;-.5,.866,0;1,0,0;-.366,4.0981,0;-2,-3.4641,0;-1.2321,2.5981,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;.933,2.3481,0;.75,3.8971,0;1.5,3.4641,0;-1,.866,0;-1.6651,2.8481,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	ChEBI1439_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p0.sdf