CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02604 (2883)

Formula C₆H₁₃O₈P

MW 244.14

InChIKey UQJFZAAGZAYVKZ-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.7

logP -2.0752

PSA 146.49

MR 45.4845

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.69893

PM7_Total_Energy_ev -3453.65312

PM7_Electronic_Energy_ev -19266.14939

PM7_Dipole_Debye 4.31589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 228.04

PM7_COSMO_Volue_cubic_ang 247.7

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 9.854

PM7_Global_Hardness_ev 4.927

PM7_Global_Softness_ev 0.20296326364927947

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -1.23175

PM7_Electrophilicity_ev 2.6240333874568704

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

SMILES C1C(C(C(OC1O)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H](C1)O)O

InChI 1/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1

AuxInfo 1/1/N:1,6,2,4,5,3,9,11,10,7,12,13,14,8,15/E:(10,11,12)/F:1,6,2,4,5,3,9,11,10,12,13,7,14,8,15/E:(10,11)/rA:28cCCCCCCOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;;s4s5;s2;s3;s5;;;s6;d7s12s13s14;s1;s1;s2;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;3.4866,4.9956,0;.8413,5.0473,0;

Duplicates DB02604

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02604.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02604.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02604.sdf

Formula	C₆H₁₃O₈P
MW	244.14
InChIKey	UQJFZAAGZAYVKZ-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.7
logP	-2.0752
PSA	146.49
MR	45.4845
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.69893
PM7_Total_Energy_ev	-3453.65312
PM7_Electronic_Energy_ev	-19266.14939
PM7_Dipole_Debye	4.31589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	228.04
PM7_COSMO_Volue_cubic_ang	247.7
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	9.854
PM7_Global_Hardness_ev	4.927
PM7_Global_Softness_ev	0.20296326364927947
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-1.23175
PM7_Electrophilicity_ev	2.6240333874568704
OPENEYE_Name	[(2~{R},3~{S},4~{R},6~{R})-3,4,6-trihydroxytetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILES	C1C(C(C(OC1O)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H](C1)O)O
InChI	1/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1
AuxInfo	1/1/N:1,6,2,4,5,3,9,11,10,7,12,13,14,8,15/E:(10,11,12)/F:1,6,2,4,5,3,9,11,10,12,13,7,14,8,15/E:(10,11)/rA:28cCCCCCCOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;;s4s5;s2;s3;s5;;;s6;d7s12s13s14;s1;s1;s2;s3;s4;s5;s6;s6;s9;s10;s11;s12;s13;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;3.4866,4.9956,0;.8413,5.0473,0;
Duplicates	DB02604
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02604.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02604.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02604.sdf