CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04516 (4822)

Formula C₆H₁₅O₈P

MW 246.15

InChIKey KLPBNGZTTQNYHR-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.64

logP -2.4392

PSA 157.49

MR 47.6753

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.90961

PM7_Total_Energy_ev -3480.72967

PM7_Electronic_Energy_ev -19458.30385

PM7_Dipole_Debye 4.44323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.999

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 240.27

PM7_COSMO_Volue_cubic_ang 260.26

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 9.999

PM7_Energy_Gap_ev 9.874

PM7_Global_Hardness_ev 4.937

PM7_Global_Softness_ev 0.20255215718047398

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -1.23425

PM7_Electrophilicity_ev 2.5950824387279723

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

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

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

InChI 1/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,13,14,15/E:(11,12,13)/F:1,2,3,4,5,6,8,9,10,11,12,13,7,14,15/E:(11,12)/rA:30cCCCCCCOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;;s2;s4;s5;s6;;;s3;d7s12s13s14;s1;s1;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;1,0,0;-4,0,0;-1,0,0;-3,0,0;-2,0,0;-7,0,0;2,0,0;-1,-1,0;-3,-1,0;-2,1,0;-6,-1,0;-6,1,0;-5,0,0;-6,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-4,.5,0;-4,-.5,0;-1,.5,0;-3,.5,0;-2,-.5,0;2.25,.433,0;-.567,-1.25,0;-3.433,-1.25,0;-1.567,1.25,0;-6.433,-1.25,0;-5.567,1.25,0;

Duplicates DB04516

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04516.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04516.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04516.sdf

Formula	C₆H₁₅O₈P
MW	246.15
InChIKey	KLPBNGZTTQNYHR-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.64
logP	-2.4392
PSA	157.49
MR	47.6753
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.90961
PM7_Total_Energy_ev	-3480.72967
PM7_Electronic_Energy_ev	-19458.30385
PM7_Dipole_Debye	4.44323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.999
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	240.27
PM7_COSMO_Volue_cubic_ang	260.26
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	9.999
PM7_Energy_Gap_ev	9.874
PM7_Global_Hardness_ev	4.937
PM7_Global_Softness_ev	0.20255215718047398
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-1.23425
PM7_Electrophilicity_ev	2.5950824387279723
OPENEYE_Name	[(2~{R},3~{S},4~{R})-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate
SMILES	C(CO)C(C(C(COP(=O)(O)O)O)O)O
Canonical_SMILES	OCC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI	1/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,13,14,15/E:(11,12,13)/F:1,2,3,4,5,6,8,9,10,11,12,13,7,14,15/E:(11,12)/rA:30cCCCCCCOOOOOOOOPHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;;s2;s4;s5;s6;;;s3;d7s12s13s14;s1;s1;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;1,0,0;-4,0,0;-1,0,0;-3,0,0;-2,0,0;-7,0,0;2,0,0;-1,-1,0;-3,-1,0;-2,1,0;-6,-1,0;-6,1,0;-5,0,0;-6,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-4,.5,0;-4,-.5,0;-1,.5,0;-3,.5,0;-2,-.5,0;2.25,.433,0;-.567,-1.25,0;-3.433,-1.25,0;-1.567,1.25,0;-6.433,-1.25,0;-5.567,1.25,0;
Duplicates	DB04516
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04516.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04516.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04516.sdf