CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13995_m8_s0 (11750)

Formula HO₇P₂

MW 174.95

InChIKey XPPKVPWEQAFLFU-GIECQGCZNA-K

Entry_Date 2023-09-01

Net_Charge -3

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 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.39

logP -0.8116

PSA 143.91

MR 25.1732

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.65913

PM7_Total_Energy_ev -2431.75022

PM7_Electronic_Energy_ev -8022.50209

PM7_Dipole_Debye 1.54839

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.372

PM7_LUMO_Energy_ev 11.367

PM7_COSMO_Area_square_ang 145.66

PM7_COSMO_Volue_cubic_ang 136.22

PM7_Electron_Affinity_ev -11.367

PM7_Ionization_Energy_ev -3.372

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev 7.3695

PM7_Electronigativity_ev -7.3695

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 6.792936866791745

OPENEYE_Name [hydroxy(oxido)phosphoryl] 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-3/fHO7P2/h1H/q-3

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:1,2,4,3,5,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:6,3,5,1,2,4,7,9,8/E:(2,3)(4,5,6)/rA:10cO-O-O-OOOOPPH/rB:;;;;;;s1s2d4s7;s3d5s6s7;s6;/rC:;1,1,0;3,1,0;1,-1,0;3,-1,0;4,0,0;2,0,0;1,0,0;3,0,0;4.25,.433,0;

Duplicates DB13995_m8_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13995_m8_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13995_m8_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13995_m8_s0.sdf

Formula	HO₇P₂
MW	174.95
InChIKey	XPPKVPWEQAFLFU-GIECQGCZNA-K
Entry_Date	2023-09-01
Net_Charge	-3
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	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.39
logP	-0.8116
PSA	143.91
MR	25.1732
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.65913
PM7_Total_Energy_ev	-2431.75022
PM7_Electronic_Energy_ev	-8022.50209
PM7_Dipole_Debye	1.54839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.372
PM7_LUMO_Energy_ev	11.367
PM7_COSMO_Area_square_ang	145.66
PM7_COSMO_Volue_cubic_ang	136.22
PM7_Electron_Affinity_ev	-11.367
PM7_Ionization_Energy_ev	-3.372
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	7.3695
PM7_Electronigativity_ev	-7.3695
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	6.792936866791745
OPENEYE_Name	[hydroxy(oxido)phosphoryl] 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-3/fHO7P2/h1H/q-3
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:1,2,4,3,5,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:6,3,5,1,2,4,7,9,8/E:(2,3)(4,5,6)/rA:10cO-O-O-OOOOPPH/rB:;;;;;;s1s2d4s7;s3d5s6s7;s6;/rC:;1,1,0;3,1,0;1,-1,0;3,-1,0;4,0,0;2,0,0;1,0,0;3,0,0;4.25,.433,0;
Duplicates	DB13995_m8_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13995_m8_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13995_m8_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13995_m8_s0.sdf