CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16752_p7 (5870)

Formula C₆H₁₄N₂O₆P

MW 241.16

InChIKey WLPXLNNUXMDSPG-QEUNPEICNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.62

logP -2.8185

PSA 169.15

MR 52.7301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.6455

PM7_Total_Energy_ev -3249.28944

PM7_Electronic_Energy_ev -18944.66683

PM7_Dipole_Debye 14.06146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.258

PM7_LUMO_Energy_ev 3.785

PM7_COSMO_Area_square_ang 222.88

PM7_COSMO_Volue_cubic_ang 245.77

PM7_Electron_Affinity_ev -3.785

PM7_Ionization_Energy_ev 5.258

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -0.7365

PM7_Electronigativity_ev 0.7365

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 0.059983661395554576

OPENEYE_Name (2~{S},5~{R})-2,6-bis(azaniumyl)-5-phosphonatooxy-hexanoate

SMILES C(=O)(C(CCC(C[NH3+])OP(=O)([O-])[O-])[NH3+])[O-]

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

InChI 1/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/fC6H14N2O6P/h7-8H/q-1

InChI_3D 1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p+2/t4-,5+/m1/s1

AuxInfo 1/1/N:3,2,4,6,5,1,7,8,9,11,10,12,13,14,15/E:(9,10)(11,12,13)/F:m/E:m/rA:29cCCCCCCN+N+OOO-O-O-OPHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;;s1;;;s6;d10s12s13s14;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;3.5981,.2321,0;-.5,.866,0;3.9641,-1.134,0;2.2321,-.134,0;2.5981,-1.5,0;3.0981,-.634,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;1.8481,-2.799,0;4.0801,-2.933,0;3.5801,-3.799,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.616,0;-1.799,-.116,0;

Duplicates ChEBI16752_p7;ChEBI57882;ChEBI80698_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p7.sdf

Formula	C₆H₁₄N₂O₆P
MW	241.16
InChIKey	WLPXLNNUXMDSPG-QEUNPEICNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.62
logP	-2.8185
PSA	169.15
MR	52.7301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.6455
PM7_Total_Energy_ev	-3249.28944
PM7_Electronic_Energy_ev	-18944.66683
PM7_Dipole_Debye	14.06146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.258
PM7_LUMO_Energy_ev	3.785
PM7_COSMO_Area_square_ang	222.88
PM7_COSMO_Volue_cubic_ang	245.77
PM7_Electron_Affinity_ev	-3.785
PM7_Ionization_Energy_ev	5.258
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-0.7365
PM7_Electronigativity_ev	0.7365
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	0.059983661395554576
OPENEYE_Name	(2~{S},5~{R})-2,6-bis(azaniumyl)-5-phosphonatooxy-hexanoate
SMILES	C(=O)(C(CCC(C[NH3+])OP(=O)([O-])[O-])[NH3+])[O-]
Canonical_SMILES	[NH3+]C[C@H](OP(=O)(O)O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/fC6H14N2O6P/h7-8H/q-1
InChI_3D	1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p+2/t4-,5+/m1/s1
AuxInfo	1/1/N:3,2,4,6,5,1,7,8,9,11,10,12,13,14,15/E:(9,10)(11,12,13)/F:m/E:m/rA:29cCCCCCCN+N+OOO-O-O-OPHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;;s1;;;s6;d10s12s13s14;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;3.5981,.2321,0;-.5,.866,0;3.9641,-1.134,0;2.2321,-.134,0;2.5981,-1.5,0;3.0981,-.634,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;1.8481,-2.799,0;4.0801,-2.933,0;3.5801,-3.799,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.616,0;-1.799,-.116,0;
Duplicates	ChEBI16752_p7;ChEBI57882;ChEBI80698_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16752_p7.sdf