CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20995_p7 (7290)

Formula C₆H₁₃NO₈P

MW 258.14

InChIKey AEJSSXDYDSUOOZ-TVQAOPCINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.72

logP -4.0122

PSA 181.97

MR 50.6786

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.4344

PM7_Total_Energy_ev -3638.53066

PM7_Electronic_Energy_ev -21342.13352

PM7_Dipole_Debye 19.29254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.425

PM7_LUMO_Energy_ev 2.4

PM7_COSMO_Area_square_ang 225.64

PM7_COSMO_Volue_cubic_ang 255.38

PM7_Electron_Affinity_ev -2.4

PM7_Ionization_Energy_ev 3.425

PM7_Energy_Gap_ev 5.825

PM7_Global_Hardness_ev 2.9125

PM7_Global_Softness_ev 0.34334763948497854

PM7_Chemical_Potential_ev -0.5125

PM7_Electronigativity_ev 0.5125

PM7_Back_Donation_Energy_ev -0.728125

PM7_Electrophilicity_ev 0.045091201716738194

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-azaniumyl-2,3,4-trihydroxy-6-oxo-hexyl] phosphate

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

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

InChI 1/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/p-1/fC6H13NO8P/h7H/q-1

InChI_3D 1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/p+1/t3-,4+,5+,6+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,12,9,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:29cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;;s4;s5;s6;;;s2;d9s13s14s15;s1;s2;s2;s3;s4;s5;s6;s7;s7;s10;s11;s12;s7;/rC:;-3.9641,1.134,0;-.5,-.866,0;-3.0981,.634,0;-1.366,-.366,0;-2.2321,.134,0;.366,-1.366,0;1,0,0;-6.5622,2.634,0;-3.5981,-.2321,0;-1.866,-1.2321,0;-1.7321,1,0;-6.1962,1.2679,0;-5.1962,3,0;-4.8301,1.634,0;-5.6962,2.134,0;-.25,.433,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-2.8481,1.067,0;-1.116,.067,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-4.0981,-.2321,0;-1.616,-1.6651,0;-1.9821,1.433,0;.799,-1.616,0;

Duplicates ChEBI20995_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p7.sdf

Formula	C₆H₁₃NO₈P
MW	258.14
InChIKey	AEJSSXDYDSUOOZ-TVQAOPCINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.72
logP	-4.0122
PSA	181.97
MR	50.6786
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.4344
PM7_Total_Energy_ev	-3638.53066
PM7_Electronic_Energy_ev	-21342.13352
PM7_Dipole_Debye	19.29254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.425
PM7_LUMO_Energy_ev	2.4
PM7_COSMO_Area_square_ang	225.64
PM7_COSMO_Volue_cubic_ang	255.38
PM7_Electron_Affinity_ev	-2.4
PM7_Ionization_Energy_ev	3.425
PM7_Energy_Gap_ev	5.825
PM7_Global_Hardness_ev	2.9125
PM7_Global_Softness_ev	0.34334763948497854
PM7_Chemical_Potential_ev	-0.5125
PM7_Electronigativity_ev	0.5125
PM7_Back_Donation_Energy_ev	-0.728125
PM7_Electrophilicity_ev	0.045091201716738194
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-azaniumyl-2,3,4-trihydroxy-6-oxo-hexyl] phosphate
SMILES	C(=O)C(C(C(C(COP(=O)([O-])[O-])O)O)O)[NH3+]
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)[NH3+]
InChI	1/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/p-1/fC6H13NO8P/h7H/q-1
InChI_3D	1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/p+1/t3-,4+,5+,6+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,12,9,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:29cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;;s4;s5;s6;;;s2;d9s13s14s15;s1;s2;s2;s3;s4;s5;s6;s7;s7;s10;s11;s12;s7;/rC:;-3.9641,1.134,0;-.5,-.866,0;-3.0981,.634,0;-1.366,-.366,0;-2.2321,.134,0;.366,-1.366,0;1,0,0;-6.5622,2.634,0;-3.5981,-.2321,0;-1.866,-1.2321,0;-1.7321,1,0;-6.1962,1.2679,0;-5.1962,3,0;-4.8301,1.634,0;-5.6962,2.134,0;-.25,.433,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-2.8481,1.067,0;-1.116,.067,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-4.0981,-.2321,0;-1.616,-1.6651,0;-1.9821,1.433,0;.799,-1.616,0;
Duplicates	ChEBI20995_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p7.sdf