CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02393 (2657)

Formula C₆H₁₄O₁₀P₂

MW 308.12

InChIKey YBOWGOLYQKBCFB-BZMATWFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.38

logP -2.2374

PSA 193.6

MR 55.3098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -555.60327

PM7_Total_Energy_ev -4235.65439

PM7_Electronic_Energy_ev -25530.96886

PM7_Dipole_Debye 5.90432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev 0.183

PM7_COSMO_Area_square_ang 259.39

PM7_COSMO_Volue_cubic_ang 294.98

PM7_Electron_Affinity_ev -0.183

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 2.252941829393628

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

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

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

InChI 1/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H

InChI_3D 1S/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:5,6,3,4,1,2,10,11,7,12,13,8,14,15,16,9,17,18/E:(9,10,11)(12,13,14)/F:5,6,3,4,1,2,10,11,12,13,7,14,15,8,16,9,17,18/E:(9,10)(12,13)/rA:32cCCCCCCOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s3s4;s1;s2;;;;;s5;s6d7s12s13;d8s14s15s16;s1;s2;s3;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.1899,2.4664,0;1.8253,3.8328,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.5563,2.831,0;3.1918,4.1974,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;2.6908,3.3319,0;-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;1.7572,2.7169,0;2.6227,2.216,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.9896,3.0805,0;2.9422,4.6307,0;-1.3215,5.198,0;-3.0507,3.1955,0;

Duplicates DB02393

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02393.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02393.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02393.sdf

Formula	C₆H₁₄O₁₀P₂
MW	308.12
InChIKey	YBOWGOLYQKBCFB-BZMATWFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.38
logP	-2.2374
PSA	193.6
MR	55.3098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-555.60327
PM7_Total_Energy_ev	-4235.65439
PM7_Electronic_Energy_ev	-25530.96886
PM7_Dipole_Debye	5.90432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	0.183
PM7_COSMO_Area_square_ang	259.39
PM7_COSMO_Volue_cubic_ang	294.98
PM7_Electron_Affinity_ev	-0.183
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	2.252941829393628
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]methylphosphonic acid
SMILES	C1(C(C(OC1COP(=O)(O)O)CP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)CP(=O)(O)O
InChI	1/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H
InChI_3D	1S/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:5,6,3,4,1,2,10,11,7,12,13,8,14,15,16,9,17,18/E:(9,10,11)(12,13,14)/F:5,6,3,4,1,2,10,11,12,13,7,14,15,8,16,9,17,18/E:(9,10)(12,13)/rA:32cCCCCCCOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s3s4;s1;s2;;;;;s5;s6d7s12s13;d8s14s15s16;s1;s2;s3;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.1899,2.4664,0;1.8253,3.8328,0;-2.6874,5.062,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.5563,2.831,0;3.1918,4.1974,0;-1.3208,4.698,0;-3.0514,3.6955,0;-1.6849,3.3314,0;2.6908,3.3319,0;-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;1.7572,2.7169,0;2.6227,2.216,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.9896,3.0805,0;2.9422,4.6307,0;-1.3215,5.198,0;-3.0507,3.1955,0;
Duplicates	DB02393
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02393.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02393.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02393.sdf