CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02445_p7 (2716)

Formula C₆H₁₅NO₈P

MW 260.16

InChIKey LBNVXZROMBUNNQ-IWHASDGUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.55

logP -4.2188

PSA 185.13

MR 51.6404

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.45762

PM7_Total_Energy_ev -3666.06622

PM7_Electronic_Energy_ev -22519.50731

PM7_Dipole_Debye 20.20674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.542

PM7_LUMO_Energy_ev 2.82

PM7_COSMO_Area_square_ang 223.33

PM7_COSMO_Volue_cubic_ang 258.31

PM7_Electron_Affinity_ev -2.82

PM7_Ionization_Energy_ev 3.542

PM7_Energy_Gap_ev 6.362

PM7_Global_Hardness_ev 3.181

PM7_Global_Softness_ev 0.31436655139893116

PM7_Chemical_Potential_ev -0.361

PM7_Electronigativity_ev 0.361

PM7_Back_Donation_Energy_ev -0.79525

PM7_Electrophilicity_ev 0.020484281672430053

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

SMILES C(C(C(C(C(COP(=O)([O-])[O-])O)O)O)[NH3+])O

Canonical_SMILES OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)[NH3+]

InChI 1/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/p-1/fC6H15NO8P/h7H/q-1

InChI_3D 1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/p+1/t3-,4+,5+,6+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:31cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;;s1;s4;s5;s6;;;s2;d8s13s14s15;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s7;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;1,-1,0;8,0,0;-1,0,0;4,1,0;2,1,0;3,-1,0;7,1,0;7,-1,0;6,0,0;7,0,0;0,-.5,0;0,.5,0;5,-.5,0;5,.5,0;1,.5,0;4,-.5,0;2,-.5,0;3,.5,0;1.5,-1,0;.5,-1,0;-1.25,-.433,0;4.433,1.25,0;1.567,1.25,0;3.433,-1.25,0;1,-1.5,0;

Duplicates DB02445_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p7.sdf

Formula	C₆H₁₅NO₈P
MW	260.16
InChIKey	LBNVXZROMBUNNQ-IWHASDGUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.55
logP	-4.2188
PSA	185.13
MR	51.6404
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.45762
PM7_Total_Energy_ev	-3666.06622
PM7_Electronic_Energy_ev	-22519.50731
PM7_Dipole_Debye	20.20674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.542
PM7_LUMO_Energy_ev	2.82
PM7_COSMO_Area_square_ang	223.33
PM7_COSMO_Volue_cubic_ang	258.31
PM7_Electron_Affinity_ev	-2.82
PM7_Ionization_Energy_ev	3.542
PM7_Energy_Gap_ev	6.362
PM7_Global_Hardness_ev	3.181
PM7_Global_Softness_ev	0.31436655139893116
PM7_Chemical_Potential_ev	-0.361
PM7_Electronigativity_ev	0.361
PM7_Back_Donation_Energy_ev	-0.79525
PM7_Electrophilicity_ev	0.020484281672430053
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-azaniumyl-2,3,4,6-tetrahydroxy-hexyl] phosphate
SMILES	C(C(C(C(C(COP(=O)([O-])[O-])O)O)O)[NH3+])O
Canonical_SMILES	OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)[NH3+]
InChI	1/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/p-1/fC6H15NO8P/h7H/q-1
InChI_3D	1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/p+1/t3-,4+,5+,6+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:31cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;;s1;s4;s5;s6;;;s2;d8s13s14s15;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s7;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;1,-1,0;8,0,0;-1,0,0;4,1,0;2,1,0;3,-1,0;7,1,0;7,-1,0;6,0,0;7,0,0;0,-.5,0;0,.5,0;5,-.5,0;5,.5,0;1,.5,0;4,-.5,0;2,-.5,0;3,.5,0;1.5,-1,0;.5,-1,0;-1.25,-.433,0;4.433,1.25,0;1.567,1.25,0;3.433,-1.25,0;1,-1.5,0;
Duplicates	DB02445_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p7.sdf