CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15721_t1 (5112)

Formula C₇H₁₃O₁₀P

MW 288.15

InChIKey PLROMJHFTOKDCY-LGZJZGEINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.25

logP -3.9009

PSA 194.79

MR 53.8441

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -497.75563

PM7_Total_Energy_ev -4166.98529

PM7_Electronic_Energy_ev -25199.553

PM7_Dipole_Debye 12.25663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.85

PM7_LUMO_Energy_ev 5.542

PM7_COSMO_Area_square_ang 246.56

PM7_COSMO_Volue_cubic_ang 284.89

PM7_Electron_Affinity_ev -5.542

PM7_Ionization_Energy_ev 0.85

PM7_Energy_Gap_ev 6.392

PM7_Global_Hardness_ev 3.196

PM7_Global_Softness_ev 0.31289111389236546

PM7_Chemical_Potential_ev 2.346

PM7_Electronigativity_ev -2.346

PM7_Back_Donation_Energy_ev -0.799

PM7_Electrophilicity_ev 0.861031914893617

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxy-7-oxo-heptyl] phosphate

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

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

InChI 1/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h1,3-7,9-13H,2H2,(H2,14,15,16)/p-2/fC7H13O10P/q-2

InChI_3D 1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h1,3-7,9-13H,2H2,(H2,14,15,16)/t3-,4+,5+,6+,7-/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,7,6,10,8,12,11,14,13,9,15,16,17,18/E:(14,15,16)/F:m/E:m/rA:31cCCCCCCCOOOOOOOO-O-OPHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;s1;;d2;s4;s5;s6;s7;;;s3;d9s15s16s17;s1;s2;s3;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;/rC:;1,0,0;-5,0,0;-1,0,0;-4,0,0;-2,0,0;-3,0,0;0,-1,0;-8,0,0;1.5,-.866,0;-1,1,0;-4,-1,0;-2,-1,0;-3,1,0;-7,-1,0;-7,1,0;-6,0,0;-7,0,0;0,.5,0;1.25,.433,0;-5,.5,0;-5,-.5,0;-1,-.5,0;-4,.5,0;-2,.5,0;-3,-.5,0;.433,-1.25,0;-.567,1.25,0;-4.433,-1.25,0;-1.567,-1.25,0;-3.433,1.25,0;

Duplicates ChEBI15721_t1;ChEBI57483_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15721_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15721_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15721_t1.sdf

Formula	C₇H₁₃O₁₀P
MW	288.15
InChIKey	PLROMJHFTOKDCY-LGZJZGEINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.25
logP	-3.9009
PSA	194.79
MR	53.8441
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-497.75563
PM7_Total_Energy_ev	-4166.98529
PM7_Electronic_Energy_ev	-25199.553
PM7_Dipole_Debye	12.25663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.85
PM7_LUMO_Energy_ev	5.542
PM7_COSMO_Area_square_ang	246.56
PM7_COSMO_Volue_cubic_ang	284.89
PM7_Electron_Affinity_ev	-5.542
PM7_Ionization_Energy_ev	0.85
PM7_Energy_Gap_ev	6.392
PM7_Global_Hardness_ev	3.196
PM7_Global_Softness_ev	0.31289111389236546
PM7_Chemical_Potential_ev	2.346
PM7_Electronigativity_ev	-2.346
PM7_Back_Donation_Energy_ev	-0.799
PM7_Electrophilicity_ev	0.861031914893617
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxy-7-oxo-heptyl] phosphate
SMILES	C(C=O)(C(C(C(C(COP(=O)([O-])[O-])O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
InChI	1/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h1,3-7,9-13H,2H2,(H2,14,15,16)/p-2/fC7H13O10P/q-2
InChI_3D	1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h1,3-7,9-13H,2H2,(H2,14,15,16)/t3-,4+,5+,6+,7-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,7,6,10,8,12,11,14,13,9,15,16,17,18/E:(14,15,16)/F:m/E:m/rA:31cCCCCCCCOOOOOOOO-O-OPHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5s6;s1;;d2;s4;s5;s6;s7;;;s3;d9s15s16s17;s1;s2;s3;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;/rC:;1,0,0;-5,0,0;-1,0,0;-4,0,0;-2,0,0;-3,0,0;0,-1,0;-8,0,0;1.5,-.866,0;-1,1,0;-4,-1,0;-2,-1,0;-3,1,0;-7,-1,0;-7,1,0;-6,0,0;-7,0,0;0,.5,0;1.25,.433,0;-5,.5,0;-5,-.5,0;-1,-.5,0;-4,.5,0;-2,.5,0;-3,-.5,0;.433,-1.25,0;-.567,1.25,0;-4.433,-1.25,0;-1.567,-1.25,0;-3.433,1.25,0;
Duplicates	ChEBI15721_t1;ChEBI57483_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15721_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15721_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15721_t1.sdf