CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04277_t1 (4591)

Formula C₆H₁₁O₉P

MW 258.12

InChIKey VFRROHXSMXFLSN-XKKKFRSWNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.27

logP -3.2618

PSA 174.56

MR 47.8753

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.84367

PM7_Total_Energy_ev -3721.19232

PM7_Electronic_Energy_ev -21115.49132

PM7_Dipole_Debye 8.61118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.769

PM7_LUMO_Energy_ev 6.47

PM7_COSMO_Area_square_ang 220.91

PM7_COSMO_Volue_cubic_ang 247.68

PM7_Electron_Affinity_ev -6.47

PM7_Ionization_Energy_ev 0.769

PM7_Energy_Gap_ev 7.239

PM7_Global_Hardness_ev 3.6195

PM7_Global_Softness_ev 0.2762812543168946

PM7_Chemical_Potential_ev 2.8505

PM7_Electronigativity_ev -2.8505

PM7_Back_Donation_Energy_ev -0.904875

PM7_Electrophilicity_ev 1.1224409794170465

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R})-2,3,4,5-tetrahydroxy-6-oxo-hexyl] phosphate

SMILES C(C=O)(C(C(C(COP(=O)([O-])[O-])O)O)O)O

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

InChI 1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/fC6H11O9P/q-2

InChI_3D 1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,6,9,7,11,10,12,8,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:27cCCCCCCOOOOOOO-O-OPHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;s1;;d2;s4;s5;s6;;;s3;d8s13s14s15;s1;s2;s3;s3;s4;s5;s6;s7;s10;s11;s12;/rC:;1,0,0;-4,0,0;-1,0,0;-3,0,0;-2,0,0;0,-1,0;-7,0,0;1.5,-.866,0;-1,1,0;-3,1,0;-2,-1,0;-6,1,0;-6,-1,0;-5,0,0;-6,0,0;0,.5,0;1.25,.433,0;-4,-.5,0;-4,.5,0;-1,-.5,0;-3,-.5,0;-2,.5,0;.433,-1.25,0;-.567,1.25,0;-3.433,1.25,0;-1.567,-1.25,0;

Duplicates DB04277_t1;DB04493_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t1.sdf

Formula	C₆H₁₁O₉P
MW	258.12
InChIKey	VFRROHXSMXFLSN-XKKKFRSWNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.27
logP	-3.2618
PSA	174.56
MR	47.8753
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.84367
PM7_Total_Energy_ev	-3721.19232
PM7_Electronic_Energy_ev	-21115.49132
PM7_Dipole_Debye	8.61118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.769
PM7_LUMO_Energy_ev	6.47
PM7_COSMO_Area_square_ang	220.91
PM7_COSMO_Volue_cubic_ang	247.68
PM7_Electron_Affinity_ev	-6.47
PM7_Ionization_Energy_ev	0.769
PM7_Energy_Gap_ev	7.239
PM7_Global_Hardness_ev	3.6195
PM7_Global_Softness_ev	0.2762812543168946
PM7_Chemical_Potential_ev	2.8505
PM7_Electronigativity_ev	-2.8505
PM7_Back_Donation_Energy_ev	-0.904875
PM7_Electrophilicity_ev	1.1224409794170465
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R})-2,3,4,5-tetrahydroxy-6-oxo-hexyl] phosphate
SMILES	C(C=O)(C(C(C(COP(=O)([O-])[O-])O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O
InChI	1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/fC6H11O9P/q-2
InChI_3D	1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6,9,7,11,10,12,8,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:27cCCCCCCOOOOOOO-O-OPHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;s1;;d2;s4;s5;s6;;;s3;d8s13s14s15;s1;s2;s3;s3;s4;s5;s6;s7;s10;s11;s12;/rC:;1,0,0;-4,0,0;-1,0,0;-3,0,0;-2,0,0;0,-1,0;-7,0,0;1.5,-.866,0;-1,1,0;-3,1,0;-2,-1,0;-6,1,0;-6,-1,0;-5,0,0;-6,0,0;0,.5,0;1.25,.433,0;-4,-.5,0;-4,.5,0;-1,-.5,0;-3,-.5,0;-2,.5,0;.433,-1.25,0;-.567,1.25,0;-3.433,1.25,0;-1.567,-1.25,0;
Duplicates	DB04277_t1;DB04493_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04277_t1.sdf