CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04294_s0 (4607)

Formula C₆H₁₅O₁₃P₃

MW 388.1

InChIKey JFMKBQDEISBIPL-TWRILQJPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.93

logP -2.1204

PSA 249.94

MR 66.2201

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -721.80066

PM7_Total_Energy_ev -5312.37691

PM7_Electronic_Energy_ev -33925.91729

PM7_Dipole_Debye 8.98054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 312.21

PM7_COSMO_Volue_cubic_ang 359.96

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.514

PM7_Global_Hardness_ev 4.757

PM7_Global_Softness_ev 0.21021652301870927

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.18925

PM7_Electrophilicity_ev 2.485680996426319

OPENEYE_Name [[(2~{R},3~{R},4~{R},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]oxy-hydroxy-phosphoryl]methylphosphonic acid

SMILES C1(C(C(OC1COP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)O)O

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

InChI 1/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/f/h9-10,12,14-15H

InChI_3D 1S/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:5,6,3,1,2,4,11,12,7,13,14,8,15,9,16,17,19,10,18,20,21,22/E:(9,10,11)(12,13)(14,15,16)/F:5,6,3,1,2,4,11,12,13,14,7,15,8,16,17,9,19,10,18,20,21,22/E:(9,10)(14,15)/rA:37cCCCCCCOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;;s3s4;s1;s2;;;;;;s4;s5;s6d7s13s14;s6d8s15s18;d9s16s17s19;s1;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.8161,3.5483,0;2.4515,4.9147,0;3.1806,2.1819,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;4.1825,3.9128,0;3.8179,5.2793,0;1.4497,3.1837,0;-1.3208,4.698,0;-3.0514,3.6955,0;1.8142,1.8173,0;-1.6849,3.3314,0;3.317,4.4138,0;2.3151,2.6828,0;-2.1861,4.1967,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;3.2488,3.2978,0;2.3833,3.7987,0;-.2234,-2.0341,0;2.8664,-.8424,0;4.6158,4.1624,0;3.5684,5.7125,0;1.0164,2.9342,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates DB04294_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04294_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04294_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04294_s0.sdf

Formula	C₆H₁₅O₁₃P₃
MW	388.1
InChIKey	JFMKBQDEISBIPL-TWRILQJPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.93
logP	-2.1204
PSA	249.94
MR	66.2201
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-721.80066
PM7_Total_Energy_ev	-5312.37691
PM7_Electronic_Energy_ev	-33925.91729
PM7_Dipole_Debye	8.98054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	312.21
PM7_COSMO_Volue_cubic_ang	359.96
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.514
PM7_Global_Hardness_ev	4.757
PM7_Global_Softness_ev	0.21021652301870927
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.18925
PM7_Electrophilicity_ev	2.485680996426319
OPENEYE_Name	[[(2~{R},3~{R},4~{R},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]oxy-hydroxy-phosphoryl]methylphosphonic acid
SMILES	C1(C(C(OC1COP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@@H]1O)O[P@@](=O)(CP(=O)(O)O)O
InChI	1/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/f/h9-10,12,14-15H
InChI_3D	1S/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:5,6,3,1,2,4,11,12,7,13,14,8,15,9,16,17,19,10,18,20,21,22/E:(9,10,11)(12,13)(14,15,16)/F:5,6,3,1,2,4,11,12,13,14,7,15,8,16,17,9,19,10,18,20,21,22/E:(9,10)(14,15)/rA:37cCCCCCCOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;;s3s4;s1;s2;;;;;;s4;s5;s6d7s13s14;s6d8s15s18;d9s16s17s19;s1;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.8161,3.5483,0;2.4515,4.9147,0;3.1806,2.1819,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;4.1825,3.9128,0;3.8179,5.2793,0;1.4497,3.1837,0;-1.3208,4.698,0;-3.0514,3.6955,0;1.8142,1.8173,0;-1.6849,3.3314,0;3.317,4.4138,0;2.3151,2.6828,0;-2.1861,4.1967,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;3.2488,3.2978,0;2.3833,3.7987,0;-.2234,-2.0341,0;2.8664,-.8424,0;4.6158,4.1624,0;3.5684,5.7125,0;1.0164,2.9342,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	DB04294_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04294_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04294_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04294_s0.sdf