CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01799 (2025)

Formula C₅H₁₄O₈P₂

MW 264.11

InChIKey URURINNTPGGDIV-AXOSNDEHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 0.2312

PSA 153.14

MR 50.2932

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.66811

PM7_Total_Energy_ev -3522.38299

PM7_Electronic_Energy_ev -18281.99845

PM7_Dipole_Debye 2.53898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 255.92

PM7_COSMO_Volue_cubic_ang 269.98

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.6925

PM7_Electronigativity_ev 5.6925

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 4.00402276658841

OPENEYE_Name [(3~{S})-4-hydroxy-3-methyl-butyl] phosphono hydrogen phosphate

SMILES CC(CCOP(=O)(O)OP(=O)(O)O)CO

Canonical_SMILES OC[C@H](CCO[P@](=O)(OP(=O)(O)O)O)C

InChI 1/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/f/h7-8,10H

InChI_3D 1S/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/t5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,10,7,11,12,13,14,15/E:(7,8,9)(10,11)/F:1,2,3,4,5,8,9,10,6,11,7,12,13,14,15/E:(7,8)/rA:29cCCCCCOOOOOOOOPPHHHHHHHHHHHHHH/rB:;s2;;s1s2s4;;;s4;;;;s3;;d6s9s10s13;d7s11s12s13;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s8;s9;s10;s11;/rC:;0,2,0;0,3,0;1,1,0;0,1,0;3,5,0;-1,5,0;2,1,0;2,4,0;2,6,0;0,6,0;0,4,0;1,5,0;2,5,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;1,1.5,0;1,.5,0;-.5,1,0;2.25,1.433,0;2.433,3.75,0;1.567,6.25,0;-.433,6.25,0;

Duplicates DB01799

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01799.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01799.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01799.sdf

Formula	C₅H₁₄O₈P₂
MW	264.11
InChIKey	URURINNTPGGDIV-AXOSNDEHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	0.2312
PSA	153.14
MR	50.2932
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.66811
PM7_Total_Energy_ev	-3522.38299
PM7_Electronic_Energy_ev	-18281.99845
PM7_Dipole_Debye	2.53898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	255.92
PM7_COSMO_Volue_cubic_ang	269.98
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.6925
PM7_Electronigativity_ev	5.6925
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	4.00402276658841
OPENEYE_Name	[(3~{S})-4-hydroxy-3-methyl-butyl] phosphono hydrogen phosphate
SMILES	CC(CCOP(=O)(O)OP(=O)(O)O)CO
Canonical_SMILES	OC[C@H](CCO[P@](=O)(OP(=O)(O)O)O)C
InChI	1/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/f/h7-8,10H
InChI_3D	1S/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,10,7,11,12,13,14,15/E:(7,8,9)(10,11)/F:1,2,3,4,5,8,9,10,6,11,7,12,13,14,15/E:(7,8)/rA:29cCCCCCOOOOOOOOPPHHHHHHHHHHHHHH/rB:;s2;;s1s2s4;;;s4;;;;s3;;d6s9s10s13;d7s11s12s13;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s8;s9;s10;s11;/rC:;0,2,0;0,3,0;1,1,0;0,1,0;3,5,0;-1,5,0;2,1,0;2,4,0;2,6,0;0,6,0;0,4,0;1,5,0;2,5,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;1,1.5,0;1,.5,0;-.5,1,0;2.25,1.433,0;2.433,3.75,0;1.567,6.25,0;-.433,6.25,0;
Duplicates	DB01799
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01799.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01799.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01799.sdf