CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04663 (4978)

Formula C₆H₁₁O₁₀P

MW 274.12

InChIKey LXQWHMQOSMCJIZ-URJZLDIWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.58

logP -3.0105

PSA 183.79

MR 47.2943

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.12072

PM7_Total_Energy_ev -4017.05616

PM7_Electronic_Energy_ev -23540.03624

PM7_Dipole_Debye 1.94519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.114

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 230

PM7_COSMO_Volue_cubic_ang 257.88

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 10.114

PM7_Energy_Gap_ev 9.636

PM7_Global_Hardness_ev 4.818

PM7_Global_Softness_ev 0.20755500207555003

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -1.2045

PM7_Electrophilicity_ev 2.910711498547115

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-carboxylic acid

SMILES C(=O)(C1(C(C(C(O1)COP(=O)(O)O)O)O)O)O

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

InChI 1/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/f/h9,12-13H

InChI_3D 1S/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6-/m1/s1

AuxInfo 1/1/N:6,4,2,3,1,5,11,12,7,10,13,8,14,15,16,9,17/E:(9,10)(12,13,14)/F:6,4,2,3,1,5,11,12,10,7,13,14,15,8,16,9,17/E:(12,13)/rA:28cCCCCCCOOOOOOOOOOPHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;d1;;s4s5;s1;s2;s3;s5;;;s6;d8s14s15s16;s2;s3;s4;s6;s6;s10;s11;s12;s13;s14;s15;/rC:1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.8142,1.8162,0;-2.6874,5.062,0;.5008,1.5426,0;1.3151,2.6838,0;.1814,-1.7406,0;2.7127,-.3666,0;2.2261,.5435,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.5656,3.1166,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.6312,.8367,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates DB04663

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04663.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04663.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04663.sdf

Formula	C₆H₁₁O₁₀P
MW	274.12
InChIKey	LXQWHMQOSMCJIZ-URJZLDIWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.58
logP	-3.0105
PSA	183.79
MR	47.2943
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.12072
PM7_Total_Energy_ev	-4017.05616
PM7_Electronic_Energy_ev	-23540.03624
PM7_Dipole_Debye	1.94519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.114
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	230
PM7_COSMO_Volue_cubic_ang	257.88
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	10.114
PM7_Energy_Gap_ev	9.636
PM7_Global_Hardness_ev	4.818
PM7_Global_Softness_ev	0.20755500207555003
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-1.2045
PM7_Electrophilicity_ev	2.910711498547115
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2,3,4-trihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-carboxylic acid
SMILES	C(=O)(C1(C(C(C(O1)COP(=O)(O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@]([C@@H]1O)(O)C(=O)O
InChI	1/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/f/h9,12-13H
InChI_3D	1S/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6-/m1/s1
AuxInfo	1/1/N:6,4,2,3,1,5,11,12,7,10,13,8,14,15,16,9,17/E:(9,10)(12,13,14)/F:6,4,2,3,1,5,11,12,10,7,13,14,15,8,16,9,17/E:(12,13)/rA:28cCCCCCCOOOOOOOOOOPHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;d1;;s4s5;s1;s2;s3;s5;;;s6;d8s14s15s16;s2;s3;s4;s6;s6;s10;s11;s12;s13;s14;s15;/rC:1.8142,1.8173,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.8142,1.8162,0;-2.6874,5.062,0;.5008,1.5426,0;1.3151,2.6838,0;.1814,-1.7406,0;2.7127,-.3666,0;2.2261,.5435,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.5656,3.1166,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.6312,.8367,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	DB04663
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04663.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04663.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04663.sdf