CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01632_s0 (1870)

Formula C₅H₁₃O₁₄P₃

MW 390.07

InChIKey PQGCEDQWHSBAJP-BGURNVFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.28

logP -2.2313

PSA 259.17

MR 62.4981

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -785.4554

PM7_Total_Energy_ev -5458.88696

PM7_Electronic_Energy_ev -34985.39618

PM7_Dipole_Debye 2.85126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -1.883

PM7_COSMO_Area_square_ang 299.68

PM7_COSMO_Volue_cubic_ang 346.19

PM7_Electron_Affinity_ev 1.883

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -5.8835

PM7_Electronigativity_ev 5.8835

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 4.326405730533684

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] phosphono hydrogen phosphate

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

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

InChI 1/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/f/h8-9,11-12,14H

InChI_3D 1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1

AuxInfo 1/1/N:5,3,1,2,4,10,11,6,12,13,7,14,15,8,16,18,9,17,19,20,21,22/E:(8,9,10)(11,12,13)(14,15)/F:5,3,1,2,4,10,11,12,13,6,14,15,7,16,8,18,9,17,19,20,21,22/E:(8,9)(11,12)/rA:35cCCCCCOOOOOOOOOOOOOOPPPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;s3s4;s1;s2;;;;;;s4;s5;;d6s12s13s18;d7s14s15s19;d8s16s17s19;s1;s2;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;-2.6874,5.062,0;4.9116,1.18,0;1.4497,3.1837,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.3208,4.698,0;-3.0514,3.6955,0;3.5452,.8154,0;4.547,2.5464,0;2.8161,3.5483,0;1.8142,1.8173,0;-1.6849,3.3314,0;3.1806,2.1819,0;-2.1861,4.1967,0;4.0461,1.6809,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-.2234,-2.0341,0;2.8664,-.8424,0;-1.3215,5.198,0;-3.0507,3.1955,0;3.7947,.3822,0;4.2975,2.9797,0;2.5665,3.9816,0;

Duplicates DB01632_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01632_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01632_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01632_s0.sdf

Formula	C₅H₁₃O₁₄P₃
MW	390.07
InChIKey	PQGCEDQWHSBAJP-BGURNVFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.28
logP	-2.2313
PSA	259.17
MR	62.4981
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-785.4554
PM7_Total_Energy_ev	-5458.88696
PM7_Electronic_Energy_ev	-34985.39618
PM7_Dipole_Debye	2.85126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-1.883
PM7_COSMO_Area_square_ang	299.68
PM7_COSMO_Volue_cubic_ang	346.19
PM7_Electron_Affinity_ev	1.883
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-5.8835
PM7_Electronigativity_ev	5.8835
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	4.326405730533684
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl] phosphono hydrogen phosphate
SMILES	C1(C(C(OC1COP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical_SMILES	O[C@H]1[C@H](O[C@@H]([C@H]1O)COP(=O)(O)O)O[P@@](=O)(OP(=O)(O)O)O
InChI	1/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/f/h8-9,11-12,14H
InChI_3D	1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
AuxInfo	1/1/N:5,3,1,2,4,10,11,6,12,13,7,14,15,8,16,18,9,17,19,20,21,22/E:(8,9,10)(11,12,13)(14,15)/F:5,3,1,2,4,10,11,12,13,6,14,15,7,16,8,18,9,17,19,20,21,22/E:(8,9)(11,12)/rA:35cCCCCCOOOOOOOOOOOOOOPPPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;s3s4;s1;s2;;;;;;s4;s5;;d6s12s13s18;d7s14s15s19;d8s16s17s19;s1;s2;s3;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;-2.6874,5.062,0;4.9116,1.18,0;1.4497,3.1837,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.3208,4.698,0;-3.0514,3.6955,0;3.5452,.8154,0;4.547,2.5464,0;2.8161,3.5483,0;1.8142,1.8173,0;-1.6849,3.3314,0;3.1806,2.1819,0;-2.1861,4.1967,0;4.0461,1.6809,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-.2234,-2.0341,0;2.8664,-.8424,0;-1.3215,5.198,0;-3.0507,3.1955,0;3.7947,.3822,0;4.2975,2.9797,0;2.5665,3.9816,0;
Duplicates	DB01632_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01632_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01632_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01632_s0.sdf