CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4235_s0 (1670)

Formula C₅H₁₂O₁₁P₂

MW 310.09

InChIKey IFCVBEAOTXDWNE-ZCAGTTNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.6

logP -2.3483

PSA 202.83

MR 51.5878

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -586.30894

PM7_Total_Energy_ev -4380.73898

PM7_Electronic_Energy_ev -25333.42492

PM7_Dipole_Debye 2.37687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -1.987

PM7_COSMO_Area_square_ang 259.26

PM7_COSMO_Volue_cubic_ang 283.49

PM7_Electron_Affinity_ev 1.987

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -5.917

PM7_Electronigativity_ev 5.917

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 4.454311577608142

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] phosphono hydrogen phosphate

SMILES C1(C(C(OC1CO)OP(=O)(O)OP(=O)(O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[P@@](=O)(OP(=O)(O)O)O

InChI 1/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/f/h9-10,12H

InChI_3D 1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5+/m1/s1

AuxInfo 1/1/N:5,3,1,2,4,11,9,10,6,12,13,7,14,8,15,16,17,18/E:(9,10,11)(12,13)/F:5,3,1,2,4,11,9,10,12,13,6,14,7,8,15,16,17,18/E:(9,10)/rA:30cCCCCCOOOOOOOOOOOPPHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s3s4;s1;s2;s5;;;;s4;;d6s12s13s16;d7s14s15s16;s1;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;4.9116,1.18,0;1.4497,3.1837,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;3.5452,.8154,0;4.547,2.5464,0;2.8161,3.5483,0;1.8142,1.8173,0;3.1806,2.1819,0;4.0461,1.6809,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;3.7947,.3822,0;4.2975,2.9797,0;2.5665,3.9816,0;

Duplicates ChEBI4235_s0;ChEBI28764_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4235_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4235_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4235_s0.sdf

Formula	C₅H₁₂O₁₁P₂
MW	310.09
InChIKey	IFCVBEAOTXDWNE-ZCAGTTNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.6
logP	-2.3483
PSA	202.83
MR	51.5878
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-586.30894
PM7_Total_Energy_ev	-4380.73898
PM7_Electronic_Energy_ev	-25333.42492
PM7_Dipole_Debye	2.37687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-1.987
PM7_COSMO_Area_square_ang	259.26
PM7_COSMO_Volue_cubic_ang	283.49
PM7_Electron_Affinity_ev	1.987
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-5.917
PM7_Electronigativity_ev	5.917
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	4.454311577608142
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] phosphono hydrogen phosphate
SMILES	C1(C(C(OC1CO)OP(=O)(O)OP(=O)(O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[P@@](=O)(OP(=O)(O)O)O
InChI	1/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/f/h9-10,12H
InChI_3D	1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5+/m1/s1
AuxInfo	1/1/N:5,3,1,2,4,11,9,10,6,12,13,7,14,8,15,16,17,18/E:(9,10,11)(12,13)/F:5,3,1,2,4,11,9,10,12,13,6,14,7,8,15,16,17,18/E:(9,10)/rA:30cCCCCCOOOOOOOOOOOPPHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s3s4;s1;s2;s5;;;;s4;;d6s12s13s16;d7s14s15s16;s1;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;s14;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;4.9116,1.18,0;1.4497,3.1837,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;3.5452,.8154,0;4.547,2.5464,0;2.8161,3.5483,0;1.8142,1.8173,0;3.1806,2.1819,0;4.0461,1.6809,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;3.7947,.3822,0;4.2975,2.9797,0;2.5665,3.9816,0;
Duplicates	ChEBI4235_s0;ChEBI28764_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4235_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4235_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4235_s0.sdf