CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17994_s0 (6758)

Formula C₅H₁₂O₁₁P₂

MW 310.09

InChIKey AAAFZMYJJHWUPN-UVPIBXECNA-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 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.09

logP -2.3483

PSA 202.83

MR 51.5878

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -606.92825

PM7_Total_Energy_ev -4381.67335

PM7_Electronic_Energy_ev -25322.49077

PM7_Dipole_Debye 5.16468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 260.98

PM7_COSMO_Volue_cubic_ang 287.57

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 9.095

PM7_Global_Hardness_ev 4.5475

PM7_Global_Softness_ev 0.2199010445299615

PM7_Chemical_Potential_ev -5.4575

PM7_Electronigativity_ev 5.4575

PM7_Back_Donation_Energy_ev -1.136875

PM7_Electrophilicity_ev 3.2748000274876308

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

SMILES C1(C(C(OC1COP(=O)(O)O)OP(=O)(O)O)O)O

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

InChI 1/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/f/h8-9,11-12H

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

AuxInfo 1/1/N:5,3,1,2,4,9,10,7,13,14,6,11,12,16,8,15,18,17/E:(8,9,10)(11,12,13)/F:5,3,1,2,4,9,10,13,14,7,11,12,6,16,8,15,18,17/E:(8,9)(11,12)/rA:30cCCCCCOOOOOOOOOOOPPHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s3s4;s1;s2;;;;;s4;s5;d6s11s12s15;d7s13s14s16;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;2.8161,3.5483,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.1806,2.1819,0;1.4497,3.1837,0;-1.3208,4.698,0;-3.0514,3.6955,0;1.8142,1.8173,0;-1.6849,3.3314,0;2.3151,2.6828,0;-2.1861,4.1967,0;-.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;3.6139,2.4314,0;1.0164,2.9342,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates ChEBI17994_s0;ChEBI68819

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17994_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17994_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17994_s0.sdf

Formula	C₅H₁₂O₁₁P₂
MW	310.09
InChIKey	AAAFZMYJJHWUPN-UVPIBXECNA-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	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.09
logP	-2.3483
PSA	202.83
MR	51.5878
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-606.92825
PM7_Total_Energy_ev	-4381.67335
PM7_Electronic_Energy_ev	-25322.49077
PM7_Dipole_Debye	5.16468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	260.98
PM7_COSMO_Volue_cubic_ang	287.57
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	9.095
PM7_Global_Hardness_ev	4.5475
PM7_Global_Softness_ev	0.2199010445299615
PM7_Chemical_Potential_ev	-5.4575
PM7_Electronigativity_ev	5.4575
PM7_Back_Donation_Energy_ev	-1.136875
PM7_Electrophilicity_ev	3.2748000274876308
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] dihydrogen phosphate
SMILES	C1(C(C(OC1COP(=O)(O)O)OP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)OP(=O)(O)O
InChI	1/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/f/h8-9,11-12H
InChI_3D	1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1
AuxInfo	1/1/N:5,3,1,2,4,9,10,7,13,14,6,11,12,16,8,15,18,17/E:(8,9,10)(11,12,13)/F:5,3,1,2,4,9,10,13,14,7,11,12,6,16,8,15,18,17/E:(8,9)(11,12)/rA:30cCCCCCOOOOOOOOOOOPPHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s3s4;s1;s2;;;;;s4;s5;d6s11s12s15;d7s13s14s16;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;2.8161,3.5483,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.1806,2.1819,0;1.4497,3.1837,0;-1.3208,4.698,0;-3.0514,3.6955,0;1.8142,1.8173,0;-1.6849,3.3314,0;2.3151,2.6828,0;-2.1861,4.1967,0;-.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;3.6139,2.4314,0;1.0164,2.9342,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	ChEBI17994_s0;ChEBI68819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17994_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17994_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17994_s0.sdf