CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20995_p0 (7289)

Formula C₆H₁₄NO₈P

MW 259.15

InChIKey AEJSSXDYDSUOOZ-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.05

logP -2.5951

PSA 180.35

MR 49.4209

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.55259

PM7_Total_Energy_ev -3653.10524

PM7_Electronic_Energy_ev -20848.43062

PM7_Dipole_Debye 3.52253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 243.55

PM7_COSMO_Volue_cubic_ang 273.21

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -5.392

PM7_Electronigativity_ev 5.392

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 3.172595373199476

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

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

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

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)/f/h12-13H

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)/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:1,2,3,4,5,6,7,8,10,11,12,13,14,9,15,16/E:(12,13)/rA:30cCCCCCCNOOOOOOOOPHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;;s4;s5;s6;;;s2;d9s13s14s15;s1;s2;s2;s3;s4;s5;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;5.5622,-4.366,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;4.1962,-4.7321,0;5.1962,-3,0;3.8301,-3.366,0;4.6962,-3.866,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.799,-.616,0;-1.366,.134,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;4.4462,-5.1651,0;4.9462,-2.567,0;

Duplicates ChEBI20995_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p0.sdf

Formula	C₆H₁₄NO₈P
MW	259.15
InChIKey	AEJSSXDYDSUOOZ-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.05
logP	-2.5951
PSA	180.35
MR	49.4209
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.55259
PM7_Total_Energy_ev	-3653.10524
PM7_Electronic_Energy_ev	-20848.43062
PM7_Dipole_Debye	3.52253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	243.55
PM7_COSMO_Volue_cubic_ang	273.21
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-5.392
PM7_Electronigativity_ev	5.392
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	3.172595373199476
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-amino-2,3,4-trihydroxy-6-oxo-hexyl] dihydrogen phosphate
SMILES	C(=O)C(C(C(C(COP(=O)(O)O)O)O)O)N
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N
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)/f/h12-13H
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)/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:1,2,3,4,5,6,7,8,10,11,12,13,14,9,15,16/E:(12,13)/rA:30cCCCCCCNOOOOOOOOPHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;;s4;s5;s6;;;s2;d9s13s14s15;s1;s2;s2;s3;s4;s5;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;5.5622,-4.366,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;4.1962,-4.7321,0;5.1962,-3,0;3.8301,-3.366,0;4.6962,-3.866,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.799,-.616,0;-1.366,.134,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;4.4462,-5.1651,0;4.9462,-2.567,0;
Duplicates	ChEBI20995_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20995_p0.sdf