CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15916_s0_p7 (5269)

Formula C₅H₁₃N₂O₆P

MW 228.14

InChIKey UQDJGEHQDNVPGU-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.46

logP -2.943

PSA 158.15

MR 47.8463

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.47955

PM7_Total_Energy_ev -3110.75602

PM7_Electronic_Energy_ev -17254.23391

PM7_Dipole_Debye 6.39407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 212.46

PM7_COSMO_Volue_cubic_ang 229.46

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 2.204022091974752

OPENEYE_Name (2~{S})-2-azaniumyl-3-[2-azaniumylethoxy(oxido)phosphoryl]oxy-propanoate

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

Canonical_SMILES O[P@@](=O)(OCC[NH3+])OC[C@H]([NH3+])C(=O)O

InChI 1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/f/h6-7H

InChI_3D 1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/p+2/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,10,9,11,12,13,14/E:(8,9)(10,11)/F:m/E:m/rA:27cCCCCCN+N+OOO-O-OOPHHHHHHHHHHHHH/rB:;s2;;s1s4;s2;s5;d1;;s1;;s3;s4;d9s11s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s6;s7;/rC:;-5.6962,2.134,0;-4.8301,1.634,0;-1.366,-.366,0;-.5,-.866,0;-6.5622,2.634,0;.366,-1.366,0;1,0,0;-2.5981,1.5,0;-.5,.866,0;-3.5981,-.2321,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;-5.4462,2.567,0;-5.9462,1.701,0;-5.0801,1.201,0;-4.5801,2.067,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-6.3122,3.067,0;-6.8122,2.201,0;.116,-1.799,0;.616,-.933,0;-6.9952,2.884,0;.799,-1.616,0;

Duplicates ChEBI15916_s0_p7;ChEBI16542_s0_p7;ChEBI57565_s0;ChEBI57804_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p7.sdf

Formula	C₅H₁₃N₂O₆P
MW	228.14
InChIKey	UQDJGEHQDNVPGU-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.46
logP	-2.943
PSA	158.15
MR	47.8463
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.47955
PM7_Total_Energy_ev	-3110.75602
PM7_Electronic_Energy_ev	-17254.23391
PM7_Dipole_Debye	6.39407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	212.46
PM7_COSMO_Volue_cubic_ang	229.46
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	2.204022091974752
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[2-azaniumylethoxy(oxido)phosphoryl]oxy-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCC[NH3+])[NH3+])[O-]
Canonical_SMILES	O[P@@](=O)(OCC[NH3+])OC[C@H]([NH3+])C(=O)O
InChI	1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/f/h6-7H
InChI_3D	1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/p+2/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,10,9,11,12,13,14/E:(8,9)(10,11)/F:m/E:m/rA:27cCCCCCN+N+OOO-O-OOPHHHHHHHHHHHHH/rB:;s2;;s1s4;s2;s5;d1;;s1;;s3;s4;d9s11s12s13;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s6;s7;/rC:;-5.6962,2.134,0;-4.8301,1.634,0;-1.366,-.366,0;-.5,-.866,0;-6.5622,2.634,0;.366,-1.366,0;1,0,0;-2.5981,1.5,0;-.5,.866,0;-3.5981,-.2321,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;-5.4462,2.567,0;-5.9462,1.701,0;-5.0801,1.201,0;-4.5801,2.067,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-6.3122,3.067,0;-6.8122,2.201,0;.116,-1.799,0;.616,-.933,0;-6.9952,2.884,0;.799,-1.616,0;
Duplicates	ChEBI15916_s0_p7;ChEBI16542_s0_p7;ChEBI57565_s0;ChEBI57804_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15916_s0_p7.sdf