CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09147_m3 (8779)

Formula O₇P₂

MW 173.94

InChIKey XPPKVPWEQAFLFU-LQLQKKJRNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.39

logP -0.8116

PSA 143.91

MR 25.1732

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.87816

PM7_Total_Energy_ev -2408.48591

PM7_Electronic_Energy_ev -7550.8962

PM7_Dipole_Debye 1.10406

PM7_Point_Group C2v

PM7_HOMO_Energy_ev 7.725

PM7_LUMO_Energy_ev 14.99

PM7_COSMO_Area_square_ang 152.38

PM7_COSMO_Volue_cubic_ang 140.6

PM7_Electron_Affinity_ev -14.99

PM7_Ionization_Energy_ev -7.725

PM7_Energy_Gap_ev 7.265

PM7_Global_Hardness_ev 3.6325

PM7_Global_Softness_ev 0.27529249827942187

PM7_Chemical_Potential_ev 11.3575

PM7_Electronigativity_ev -11.3575

PM7_Back_Donation_Energy_ev -0.908125

PM7_Electrophilicity_ev 17.75537594631796

OPENEYE_Name phosphonato phosphate

SMILES [O-]P(=O)([O-])OP(=O)([O-])[O-]

Canonical_SMILES OP(=O)(OP(=O)(O)O)O

InChI 1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4/fO7P2/q-4

InChI_3D 1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:m/E:m/rA:9nO-O-O-O-OOOPP/rB:;;;;;;s1s2d5s7;s3s4d6s7;/rC:;1,1,0;4,0,0;3,-1,0;1,-1,0;3,1,0;2,0,0;1,0,0;3,0,0;

Duplicates DB09147_m3;DB09147_m4;DB09147_m5;DB09165_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09147_m3.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09147_m3.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09147_m3.sdf

Formula	O₇P₂
MW	173.94
InChIKey	XPPKVPWEQAFLFU-LQLQKKJRNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.39
logP	-0.8116
PSA	143.91
MR	25.1732
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.87816
PM7_Total_Energy_ev	-2408.48591
PM7_Electronic_Energy_ev	-7550.8962
PM7_Dipole_Debye	1.10406
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	7.725
PM7_LUMO_Energy_ev	14.99
PM7_COSMO_Area_square_ang	152.38
PM7_COSMO_Volue_cubic_ang	140.6
PM7_Electron_Affinity_ev	-14.99
PM7_Ionization_Energy_ev	-7.725
PM7_Energy_Gap_ev	7.265
PM7_Global_Hardness_ev	3.6325
PM7_Global_Softness_ev	0.27529249827942187
PM7_Chemical_Potential_ev	11.3575
PM7_Electronigativity_ev	-11.3575
PM7_Back_Donation_Energy_ev	-0.908125
PM7_Electrophilicity_ev	17.75537594631796
OPENEYE_Name	phosphonato phosphate
SMILES	[O-]P(=O)([O-])OP(=O)([O-])[O-]
Canonical_SMILES	OP(=O)(OP(=O)(O)O)O
InChI	1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4/fO7P2/q-4
InChI_3D	1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:m/E:m/rA:9nO-O-O-O-OOOPP/rB:;;;;;;s1s2d5s7;s3s4d6s7;/rC:;1,1,0;4,0,0;3,-1,0;1,-1,0;3,1,0;2,0,0;1,0,0;3,0,0;
Duplicates	DB09147_m3;DB09147_m4;DB09147_m5;DB09165_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09147_m3.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09147_m3.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09147_m3.sdf