CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1439_p7 (338)

Formula C₅H₉N₂O₇P

MW 240.11

InChIKey JSJJKZQTMZKNCS-CRHVWRQYNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.4

logP -2.7021

PSA 170.61

MR 46.9597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.39399

PM7_Total_Energy_ev -3354.80305

PM7_Electronic_Energy_ev -17991.56506

PM7_Dipole_Debye 5.81348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.096

PM7_LUMO_Energy_ev 7.376

PM7_COSMO_Area_square_ang 212.99

PM7_COSMO_Volue_cubic_ang 228.46

PM7_Electron_Affinity_ev -7.376

PM7_Ionization_Energy_ev 2.096

PM7_Energy_Gap_ev 9.472

PM7_Global_Hardness_ev 4.736

PM7_Global_Softness_ev 0.21114864864864866

PM7_Chemical_Potential_ev 2.64

PM7_Electronigativity_ev -2.64

PM7_Back_Donation_Energy_ev -1.184

PM7_Electrophilicity_ev 0.7358108108108108

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(2-phosphonatooxyacetyl)amino]propanoate

SMILES C(=O)(COP(=O)([O-])[O-])NCC(C(=O)[O-])[NH3+]

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

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)/p-2/fC5H9N2O7P/h6-7H/q-2

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)/p+1/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:m/E:m/rA:24cCCCCCN+NOOOO-O-O-OPHHHHHHHHH/rB:;s1;;s2s4;s5;s1s4;d1;d2;;s2;;;s3;d10s12s13s14;s3;s3;s4;s4;s5;s6;s6;s7;s6;/rC:;-.366,3.0981,0;-.5,-.866,0;0,1.7321,0;-.866,2.2321,0;-1.7321,2.7321,0;-.5,.866,0;1,0,0;.634,3.0981,0;-2,-3.4641,0;-.866,3.9641,0;-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;.25,2.1651,0;.433,1.4821,0;-1.116,1.799,0;-1.9821,2.299,0;-1.4821,3.1651,0;-1,.866,0;-2.1651,2.9821,0;

Duplicates ChEBI1439_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p7.sdf

Formula	C₅H₉N₂O₇P
MW	240.11
InChIKey	JSJJKZQTMZKNCS-CRHVWRQYNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.4
logP	-2.7021
PSA	170.61
MR	46.9597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.39399
PM7_Total_Energy_ev	-3354.80305
PM7_Electronic_Energy_ev	-17991.56506
PM7_Dipole_Debye	5.81348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.096
PM7_LUMO_Energy_ev	7.376
PM7_COSMO_Area_square_ang	212.99
PM7_COSMO_Volue_cubic_ang	228.46
PM7_Electron_Affinity_ev	-7.376
PM7_Ionization_Energy_ev	2.096
PM7_Energy_Gap_ev	9.472
PM7_Global_Hardness_ev	4.736
PM7_Global_Softness_ev	0.21114864864864866
PM7_Chemical_Potential_ev	2.64
PM7_Electronigativity_ev	-2.64
PM7_Back_Donation_Energy_ev	-1.184
PM7_Electrophilicity_ev	0.7358108108108108
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(2-phosphonatooxyacetyl)amino]propanoate
SMILES	C(=O)(COP(=O)([O-])[O-])NCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(COP(=O)(O)O)NC[C@@H](C(=O)O)[NH3+]
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)/p-2/fC5H9N2O7P/h6-7H/q-2
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)/p+1/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:m/E:m/rA:24cCCCCCN+NOOOO-O-O-OPHHHHHHHHH/rB:;s1;;s2s4;s5;s1s4;d1;d2;;s2;;;s3;d10s12s13s14;s3;s3;s4;s4;s5;s6;s6;s7;s6;/rC:;-.366,3.0981,0;-.5,-.866,0;0,1.7321,0;-.866,2.2321,0;-1.7321,2.7321,0;-.5,.866,0;1,0,0;.634,3.0981,0;-2,-3.4641,0;-.866,3.9641,0;-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;.25,2.1651,0;.433,1.4821,0;-1.116,1.799,0;-1.9821,2.299,0;-1.4821,3.1651,0;-1,.866,0;-2.1651,2.9821,0;
Duplicates	ChEBI1439_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1439_p7.sdf