CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03542 (3822)

Formula C₆H₁₁O₉P

MW 258.12

InChIKey INAPMGSXUVUWAF-XKKKFRSWNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.63

logP -3.7176

PSA 177.72

MR 46.7231

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.94461

PM7_Total_Energy_ev -3722.33481

PM7_Electronic_Energy_ev -21118.62788

PM7_Dipole_Debye 15.02027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.669

PM7_LUMO_Energy_ev 7.705

PM7_COSMO_Area_square_ang 223.7

PM7_COSMO_Volue_cubic_ang 246.78

PM7_Electron_Affinity_ev -7.705

PM7_Ionization_Energy_ev 0.669

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev 3.518

PM7_Electronigativity_ev -3.518

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 1.4779465010747552

OPENEYE_Name [(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

SMILES C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O

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

InChI 1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/fC6H11O9P/q-2

InChI_3D 1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,10,11,12,13,14,7,8,9,15,16/E:(2,3)(4,5)(8,9)(10,11)(12,13,14)/F:m/E:m/rA:27cCCCCCCO-O-OOOOOOOPHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;s1;s2;s3;s4;s5;s6;s7s8d9s15;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-1.007,4.7578,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;

Duplicates DB03542

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03542.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03542.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03542.sdf

Formula	C₆H₁₁O₉P
MW	258.12
InChIKey	INAPMGSXUVUWAF-XKKKFRSWNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.63
logP	-3.7176
PSA	177.72
MR	46.7231
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.94461
PM7_Total_Energy_ev	-3722.33481
PM7_Electronic_Energy_ev	-21118.62788
PM7_Dipole_Debye	15.02027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.669
PM7_LUMO_Energy_ev	7.705
PM7_COSMO_Area_square_ang	223.7
PM7_COSMO_Volue_cubic_ang	246.78
PM7_Electron_Affinity_ev	-7.705
PM7_Ionization_Energy_ev	0.669
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	3.518
PM7_Electronigativity_ev	-3.518
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	1.4779465010747552
OPENEYE_Name	[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES	C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O
Canonical_SMILES	O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/fC6H11O9P/q-2
InChI_3D	1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,10,11,12,13,14,7,8,9,15,16/E:(2,3)(4,5)(8,9)(10,11)(12,13,14)/F:m/E:m/rA:27cCCCCCCO-O-OOOOOOOPHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;s1;s2;s3;s4;s5;s6;s7s8d9s15;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-1.007,4.7578,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
Duplicates	DB03542
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03542.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03542.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03542.sdf