CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02992_p7 (3279)

Formula C₇H₁₆NO₁₁P₂

MW 352.15

InChIKey YAEYOLVKVWEHNB-QFUHPVNGNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -6.55

logP -4.7621

PSA 241.44

MR 67.5288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.98647

PM7_Total_Energy_ev -4863.50896

PM7_Electronic_Energy_ev -31664.3698

PM7_Dipole_Debye 8.57886

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.237

PM7_LUMO_Energy_ev 9.165

PM7_COSMO_Area_square_ang 289.59

PM7_COSMO_Volue_cubic_ang 343.64

PM7_Electron_Affinity_ev -9.165

PM7_Ionization_Energy_ev -1.237

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev 5.201

PM7_Electronigativity_ev -5.201

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.4120081987891018

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

SMILES C(C(C(C(C(COP(=O)([O-])[O-])O)O)O)O)[NH2+]CP(=O)([O-])[O-]

Canonical_SMILES O[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C[NH2+]CP(=O)(O)O

InChI 1/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/p-3/fC7H16NO11P2/h8H/q-3

InChI_3D 1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/p+1/t4-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,9,15,16,10,17,18,19,20,21/E:(13,14,15)(16,17,18)/F:m/E:m/rA:37cCCCCCCCN+OOOOOOO-O-O-O-OPPHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;s1s3;;;s4;s5;s6;s7;;;;;s2;s3d9s15s16;d10s17s18s19;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s8;/rC:;5,0,0;-2,0,0;1,0,0;4,0,0;2,0,0;3,0,0;-1,0,0;-3,-1,0;8,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;-3,1,0;-4,0,0;7,-1,0;7,1,0;6,0,0;-3,0,0;7,0,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;-2,-.5,0;-2,.5,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-1,-.5,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;-1,.5,0;

Duplicates DB02992_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p7.sdf

Formula	C₇H₁₆NO₁₁P₂
MW	352.15
InChIKey	YAEYOLVKVWEHNB-QFUHPVNGNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-6.55
logP	-4.7621
PSA	241.44
MR	67.5288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.98647
PM7_Total_Energy_ev	-4863.50896
PM7_Electronic_Energy_ev	-31664.3698
PM7_Dipole_Debye	8.57886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.237
PM7_LUMO_Energy_ev	9.165
PM7_COSMO_Area_square_ang	289.59
PM7_COSMO_Volue_cubic_ang	343.64
PM7_Electron_Affinity_ev	-9.165
PM7_Ionization_Energy_ev	-1.237
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	5.201
PM7_Electronigativity_ev	-5.201
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.4120081987891018
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-(phosphonatomethylammonio)hexyl] phosphate
SMILES	C(C(C(C(C(COP(=O)([O-])[O-])O)O)O)O)[NH2+]CP(=O)([O-])[O-]
Canonical_SMILES	O[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C[NH2+]CP(=O)(O)O
InChI	1/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/p-3/fC7H16NO11P2/h8H/q-3
InChI_3D	1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/p+1/t4-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,9,15,16,10,17,18,19,20,21/E:(13,14,15)(16,17,18)/F:m/E:m/rA:37cCCCCCCCN+OOOOOOO-O-O-O-OPPHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;s1s3;;;s4;s5;s6;s7;;;;;s2;s3d9s15s16;d10s17s18s19;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s8;/rC:;5,0,0;-2,0,0;1,0,0;4,0,0;2,0,0;3,0,0;-1,0,0;-3,-1,0;8,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;-3,1,0;-4,0,0;7,-1,0;7,1,0;6,0,0;-3,0,0;7,0,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;-2,-.5,0;-2,.5,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-1,-.5,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;-1,.5,0;
Duplicates	DB02992_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02992_p7.sdf