CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01655 (1894)

Formula C₆H₁₃O₁₀P

MW 276.14

InChIKey BIRSGZKFKXLSJQ-IEIXWHJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.38

logP -3.3761

PSA 194.79

MR 49.4471

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -508.72088

PM7_Total_Energy_ev -4044.44807

PM7_Electronic_Energy_ev -23173.34738

PM7_Dipole_Debye 5.23309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 248.95

PM7_COSMO_Volue_cubic_ang 270.04

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 9.637

PM7_Global_Hardness_ev 4.8185

PM7_Global_Softness_ev 0.20753346477119436

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -1.204625

PM7_Electrophilicity_ev 2.768744448479817

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid

SMILES C(=O)(C(C(C(C(COP(=O)(O)O)O)O)O)O)O

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

InChI 1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/f/h11,13-14H

InChI_3D 1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1

AuxInfo 1/1/N:2,4,6,5,3,1,11,13,12,10,7,9,8,14,15,16,17/E:(11,12)(13,14,15)/F:2,4,6,5,3,1,11,13,12,10,9,7,14,15,8,16,17/E:(13,14)/rA:30cCCCCCCOOOOOOOOOOPHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;;s1;s3;s4;s5;s6;;;s2;d8s14s15s16;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-4,-6.9282,0;-.5,.866,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-4.366,-5.5622,0;-2.634,-6.5622,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;-4.799,-5.8122,0;-2.201,-6.3122,0;

Duplicates DB01655;DB02076

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01655.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01655.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01655.sdf

Formula	C₆H₁₃O₁₀P
MW	276.14
InChIKey	BIRSGZKFKXLSJQ-IEIXWHJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.38
logP	-3.3761
PSA	194.79
MR	49.4471
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-508.72088
PM7_Total_Energy_ev	-4044.44807
PM7_Electronic_Energy_ev	-23173.34738
PM7_Dipole_Debye	5.23309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	248.95
PM7_COSMO_Volue_cubic_ang	270.04
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	9.637
PM7_Global_Hardness_ev	4.8185
PM7_Global_Softness_ev	0.20753346477119436
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-1.204625
PM7_Electrophilicity_ev	2.768744448479817
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid
SMILES	C(=O)(C(C(C(C(COP(=O)(O)O)O)O)O)O)O
Canonical_SMILES	O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)COP(=O)(O)O
InChI	1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/f/h11,13-14H
InChI_3D	1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1
AuxInfo	1/1/N:2,4,6,5,3,1,11,13,12,10,7,9,8,14,15,16,17/E:(11,12)(13,14,15)/F:2,4,6,5,3,1,11,13,12,10,9,7,14,15,8,16,17/E:(13,14)/rA:30cCCCCCCOOOOOOOOOOPHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;;s1;s3;s4;s5;s6;;;s2;d8s14s15s16;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-4,-6.9282,0;-.5,.866,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-4.366,-5.5622,0;-2.634,-6.5622,0;-3,-5.1962,0;-3.5,-6.0622,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;-4.799,-5.8122,0;-2.201,-6.3122,0;
Duplicates	DB01655;DB02076
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01655.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01655.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01655.sdf