CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02778 (3046)

Formula C₆H₁₄O₁₁P₂

MW 324.12

InChIKey WSMBXSQDFPTODV-BZMATWFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 12

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 -3.41

logP -2.3058

PSA 202.83

MR 56.3948

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -607.85263

PM7_Total_Energy_ev -4531.28716

PM7_Electronic_Energy_ev -28253.32869

PM7_Dipole_Debye 6.71206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 264.8

PM7_COSMO_Volue_cubic_ang 305.53

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 9.63

PM7_Global_Hardness_ev 4.815

PM7_Global_Softness_ev 0.20768431983385255

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -1.20375

PM7_Electrophilicity_ev 2.6566317757009346

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

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

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

InChI 1/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H

InChI_3D 1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:5,6,3,4,1,2,10,11,7,12,13,8,14,15,16,17,9,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(18,19)/gE:(1,2)/F:5,6,3,4,1,2,10,11,12,13,7,14,15,8,16,17,9,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)(18,19)/rA:33cCCCCCCOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s3s4;s1;s2;;;;;s5;s6;d7s12s13s16;d8s14s15s17;s1;s2;s3;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.1899,2.4664,0;-2.6874,5.062,0;3.6927,5.0629,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.3208,4.698,0;-3.0514,3.6955,0;4.0572,3.6965,0;2.3263,4.6983,0;-1.6849,3.3314,0;2.6908,3.3319,0;-2.1861,4.1967,0;3.1918,4.1974,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;1.7572,2.7169,0;2.6227,2.216,0;-.2234,-2.0341,0;2.8664,-.8424,0;-1.3215,5.198,0;-3.0507,3.1955,0;4.4905,3.946,0;1.893,4.4488,0;

Duplicates DB02778

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02778.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02778.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02778.sdf

Formula	C₆H₁₄O₁₁P₂
MW	324.12
InChIKey	WSMBXSQDFPTODV-BZMATWFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	12
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	-3.41
logP	-2.3058
PSA	202.83
MR	56.3948
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-607.85263
PM7_Total_Energy_ev	-4531.28716
PM7_Electronic_Energy_ev	-28253.32869
PM7_Dipole_Debye	6.71206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	264.8
PM7_COSMO_Volue_cubic_ang	305.53
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	9.63
PM7_Global_Hardness_ev	4.815
PM7_Global_Softness_ev	0.20768431983385255
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-1.20375
PM7_Electrophilicity_ev	2.6566317757009346
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C1(C(C(OC1COP(=O)(O)O)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](COP(=O)(O)O)O[C@@H]([C@H]1O)COP(=O)(O)O
InChI	1/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H
InChI_3D	1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:5,6,3,4,1,2,10,11,7,12,13,8,14,15,16,17,9,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(18,19)/gE:(1,2)/F:5,6,3,4,1,2,10,11,12,13,7,14,15,8,16,17,9,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)(18,19)/rA:33cCCCCCCOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s3s4;s1;s2;;;;;s5;s6;d7s12s13s16;d8s14s15s17;s1;s2;s3;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.1899,2.4664,0;-2.6874,5.062,0;3.6927,5.0629,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.3208,4.698,0;-3.0514,3.6955,0;4.0572,3.6965,0;2.3263,4.6983,0;-1.6849,3.3314,0;2.6908,3.3319,0;-2.1861,4.1967,0;3.1918,4.1974,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;1.7572,2.7169,0;2.6227,2.216,0;-.2234,-2.0341,0;2.8664,-.8424,0;-1.3215,5.198,0;-3.0507,3.1955,0;4.4905,3.946,0;1.893,4.4488,0;
Duplicates	DB02778
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02778.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02778.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02778.sdf